"computed SMILES=N1=CNC(=C1)CCNC" "computed InChI=InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)" "scan number=1087" "isotope=M + 0" "retention time=6.443183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4695953835696371" "computed normalized entropy=0.8201968003008707" "computed mass accuracy=8.230934747240882" "computed mass error=-0.0010213519999808796" "SPLASH=splash10-00e9-8900000000-706c959858bedfd9084e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)OCC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" "isotope=M + 0" "retention time=1.266367" "scan number=139" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9849737961758464" "computed normalized entropy=0.3235232507967233" "computed mass accuracy=0.6357309796746655" "computed mass error=1.6791199999488526E-4" "SPLASH=splash10-0a4i-1900000000-e48cc0586ecde05fbb5e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+" "isotope=M + 0" "retention time=2.953083" "scan number=445" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6487241464924092" "computed normalized entropy=0.5599450890842224" "computed mass accuracy=4.004649480782121" "computed mass error=-8.172120000153882E-4" "SPLASH=splash10-03di-0900000000-203846875cd058f23410" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CN=C(NC=1C=NC=CC1)NC(C)(C)CC" "computed InChI=InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)" "isotope=M + 0" "scan number=117" "retention time=1.164383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0055514144428526" "computed normalized entropy=0.41934751106513624" "computed mass accuracy=2.6920250889718957" "computed mass error=-6.195439999885366E-4" "SPLASH=splash10-001l-7090000000-950671b38b8c7ac46687" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCN=C(O)C" "computed InChI=InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" "retention time=8.0234" "isotope=M + 0" "scan number=1285" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.087967415102008" "computed normalized entropy=0.3573524049688227" "computed mass accuracy=5.432012989201665" "computed mass error=-0.0010163719999809473" "SPLASH=splash10-000i-0900000000-28dcc53684d2da75996b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=CO)CCSC" "computed InChI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" "isotope=M + 0" "retention time=4.1948" "scan number=688" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4915957946860496" "computed normalized entropy=0.6002623055531301" "computed mass accuracy=4.477513081008925" "computed mass error=-7.88212000003341E-4" "SPLASH=splash10-004j-9700000000-ebe588469f2c25b7613a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC(OC)=CC=C1N=CO)CCN=C(O)C" "computed InChI=InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)" "isotope=M + 0" "scan number=149" "retention time=1.317133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0082654667605966" "computed normalized entropy=0.5964030391617429" "computed mass accuracy=0.26228431504433697" "computed mass error=6.900799996856222E-5" "SPLASH=splash10-0k9i-3940000000-0344e4f5966f2024f3fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(C)C" "computed InChI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)" "isotope=M + 0" "scan number=547" "retention time=3.6085" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0735217715888683" "computed normalized entropy=0.516254845385865" "computed mass accuracy=9.143159386775057" "computed mass error=-0.0013172120000035648" "SPLASH=splash10-00di-9400000000-fcbbcb42ef39ae1a479a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC(C)C" "computed InChI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=415" "retention time=2.907517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.856394169753945" "computed normalized entropy=0.324507603583889" "computed mass accuracy=8.016624388898167" "computed mass error=-0.0012672760000214112" "SPLASH=splash10-00di-9200000000-b550e44c2832f397052e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C" "computed InChI=InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" "scan number=1499" "isotope=M + 0" "retention time=8.733684" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.14106139696028464" "computed normalized entropy=0.1283996168760308" "computed mass accuracy=11.293215710284839" "computed mass error=-0.0011525279999915483" "SPLASH=splash10-0udi-0900000000-6391981feb3434ca4972" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1NC" "computed InChI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)" "isotope=M + 0" "retention time=1.215983" "scan number=132" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2798528709675314" "computed normalized entropy=0.47261046728255457" "computed mass accuracy=6.347854887965286" "computed mass error=-9.525279999991199E-4" "SPLASH=splash10-0zfr-0900000000-d49a9837496653d385a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC)C(=O)O" "computed InChI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=1441" "retention time=8.342267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1401989403824477" "computed normalized entropy=0.4951821080800318" "computed mass accuracy=5.821745014026111" "computed mass error=-9.318319999920277E-4" "SPLASH=splash10-00kf-0900000000-00e472f450d3915a5b24" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC1=CN=CN1" "computed InChI=InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" "isotope=M + 0" "scan number=1550" "retention time=9.147516" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6315134820597548" "computed normalized entropy=0.544612579856546" "computed mass accuracy=5.060728118696462" "computed mass error=-8.505920000061451E-4" "SPLASH=splash10-014i-1900000000-69c2237bdf2571c47684" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(C)CC" "computed InChI=InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)" "isotope=M + 0" "retention time=6.43865" "scan number=1035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.10466535692044361" "computed normalized entropy=0.15100019138199736" "computed mass accuracy=8.346321836431567" "computed mass error=-0.0012027200000090943" "SPLASH=splash10-0006-0900000000-3e35721d57ed65268013" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC(C)C" "computed InChI=InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)" "isotope=M + 0" "retention time=6.3241" "scan number=993" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.33173112182461306" "computed normalized entropy=0.23929342218245092" "computed mass accuracy=8.346321836431567" "computed mass error=-0.0012027200000090943" "SPLASH=splash10-0006-0900000000-15c0ec4a34b1dccc7b91" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCNC" "computed InChI=InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)" "isotope=M + 0" "scan number=1478" "retention time=9.165517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5307842056370673" "computed normalized entropy=0.2962363055716097" "computed mass accuracy=6.924345495842869" "computed mass error=-0.001101752000010947" "SPLASH=splash10-0a4i-0900000000-7bbecd5e06da2bb497df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC=1C=CC=CC1" "computed InChI=InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1" "isotope=M + 0" "scan number=972" "retention time=6.211617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3747315335704529" "computed normalized entropy=0.49582959150894296" "computed mass accuracy=5.910931947112329" "computed mass error=-0.0010526560000130303" "SPLASH=splash10-0002-3900000000-04c739b3f6ad385a73fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CO" "computed InChI=InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m0/s1" "retention time=8.0234" "isotope=M + 0" "scan number=1285" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0399956836285784" "computed normalized entropy=0.5344520578884221" "computed mass accuracy=10.73402134848626" "computed mass error=-0.0012671479999823987" "SPLASH=splash10-000i-9200000000-ebea631cfbe03a5d2e48" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(O)C" "computed InChI=InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1" "isotope=M + 0" "scan number=1260" "retention time=7.67965" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7542160332938339" "computed normalized entropy=0.420935982896618" "computed mass accuracy=9.973944707467767" "computed mass error=-0.001317211999975143" "SPLASH=splash10-000i-9000000000-013e5b7ccb3202f0c461" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)" "isotope=M + 0" "retention time=7.0743" "scan number=1126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7738802137606515" "computed normalized entropy=0.613720435412716" "computed mass accuracy=4.468619867641674" "computed mass error=-8.672759999797108E-4" "SPLASH=splash10-01ox-2900000000-76857d641e943f7f318c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)" "isotope=M + 0" "scan number=1131" "retention time=6.992217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1782838015516925" "computed normalized entropy=0.6055180924585432" "computed mass accuracy=9.629437734082808" "computed mass error=-0.0012526560000196696" "SPLASH=splash10-001i-3900000000-acdff95b1248834ab5ad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCC1=CN=CN1)C" "computed InChI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)" "isotope=M + 0" "retention time=6.047966" "scan number=1062" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5588495393644993" "computed normalized entropy=0.2178793658201416" "computed mass accuracy=6.811934885157556" "computed mass error=-0.0010359720000110428" "SPLASH=splash10-03di-0900000000-2b6762eea9181183e7dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(=NC2=C1N=CN2C3OC(CO)C(O)C3O)N(C)C" "computed InChI=InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=5.50915" "scan number=974" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9266287474134072" "computed normalized entropy=0.3612659036396989" "computed mass accuracy=0.6686403372925703" "computed mass error=2.0735599997578902E-4" "SPLASH=splash10-01t9-0905000000-28e8e47812eea15e5094" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(=NC)NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=6.40345" "scan number=578" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7643712746823719" "computed normalized entropy=0.26445431200820346" "computed mass accuracy=0.8192508067200422" "computed mass error=-2.425800000196432E-4" "SPLASH=splash10-03di-0910000000-da73c65c823ea9ee040b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NCC=C(C)C)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" "isotope=M + 0" "retention time=1.478667" "scan number=187" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1816018149281682" "computed normalized entropy=0.4088061723202793" "computed mass accuracy=1.2624415498120742" "computed mass error=4.2184799997357914E-4" "SPLASH=splash10-0udi-0490000000-5407760dd80bcd174329" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC)C(O)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=570" "retention time=3.423" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32171893351397995" "computed normalized entropy=0.146420596616488" "computed mass accuracy=0.9712058388387906" "computed mass error=2.7203999997027495E-4" "SPLASH=splash10-0002-0900000000-e2a82176c1099ef7b31a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CCC347)CC8CC8)C2" "computed InChI=InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "scan number=732" "retention time=4.543317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4531904007740414" "computed normalized entropy=0.17668590588570218" "computed mass accuracy=0.1614087567171199" "computed mass error=-6.669199996167663E-5" "SPLASH=splash10-03di-0000900000-499c2febe1d5df89afaa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1" "computed InChI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" "isotope=M + 0" "scan number=994" "retention time=5.675217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1773101974751183" "computed normalized entropy=0.5433314618057669" "computed mass accuracy=1.3299936271884467" "computed mass error=7.70296000041526E-4" "SPLASH=splash10-0fk9-0980130000-b068869708f413f34393" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C1CCC(CC1)C(C)C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1" "isotope=M + 0" "retention time=1.2992" "scan number=146" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4422208541384196" "computed normalized entropy=0.47371004275365336" "computed mass accuracy=1.637375854308854" "computed mass error=-5.177239999625272E-4" "SPLASH=splash10-014i-1409000000-98e422b1182d79c76259" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(CSC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(O)=NC(C)(C)C)C=4C=CC=C(O)C4C" "computed InChI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1" "isotope=M + 0" "retention time=1.548583" "scan number=190" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4404123883111228" "computed normalized entropy=0.41195746412371415" "computed mass accuracy=0.7097230574611623" "computed mass error=-4.0191999994476646E-4" "SPLASH=splash10-0a4i-0900100000-002af8badd1bc67062f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-" "isotope=M + 0" "retention time=1.035517" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.03780771674155878" "computed normalized entropy=0.017207033423681496" "computed mass accuracy=0.8082491293601249" "computed mass error=2.9528800001799027E-4" "SPLASH=splash10-014i-0009000000-8c274973c6874ff52c21" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" "isotope=M + 0" "retention time=4.257184" "scan number=738" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.393025416377431" "computed normalized entropy=0.6699036200133344" "computed mass accuracy=9.444074752713151" "computed mass error=-0.0011523999999951684" "SPLASH=splash10-00fr-9700000000-9379fdfd66d4fb98b610" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)" "retention time=7.134" "isotope=M + 0" "scan number=1185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2960002040004774" "computed normalized entropy=0.5215488493747021" "computed mass accuracy=3.999631378494453" "computed mass error=-7.161159999782285E-4" "SPLASH=splash10-000i-0900000000-d57e45809e3426b7de00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(NCCN(CCO)CCCC2=CC=C(C=C2)N(=O)=O)N(C(=O)N1C)C" "computed InChI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3" "isotope=M + 0" "retention time=3.20825" "scan number=542" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5678818316059924" "computed normalized entropy=0.460979371576422" "computed mass accuracy=1.3433272289357259" "computed mass error=-5.429639999761093E-4" "SPLASH=splash10-0udi-0310900000-097eade233b84ce1a459" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCOC)C1=C(NC(=C(C(=O)OC(C)C)C1C=2C=CC=C(C2)N(=O)=O)C)C" "computed InChI=InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3" "isotope=M + 0" "retention time=0.9511167" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2183213147725973" "computed normalized entropy=0.6980125048825012" "computed mass accuracy=0.060340386693724546" "computed mass error=-2.5171999993744976E-5" "SPLASH=splash10-00xu-4952700000-68f73e05f9fa97fdcb49" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC=1C=CC=CC1C(O)=NC2=NC=C(S2)N(=O)=O)C" "computed InChI=InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)" "isotope=M + 0" "scan number=95" "retention time=1.005967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4687017219113305" "computed normalized entropy=0.49026467914936017" "computed mass accuracy=1.3573946159538062" "computed mass error=-4.153880000217214E-4" "SPLASH=splash10-000i-0910000000-3ea2fcf1e809e87961a9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=1C=CC=2N=C(O)CN=C(C=3C=CC=CC3)C2C1" "computed InChI=InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)" "isotope=M + 0" "scan number=125" "retention time=1.193533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8444424931501713" "computed normalized entropy=0.3843223409479251" "computed mass accuracy=0.4812604147895419" "computed mass error=1.3478800002530988E-4" "SPLASH=splash10-0udi-0090000000-05325c248566874b7f9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=C(C2)N(=O)=O)C)C" "computed InChI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3" "isotope=M + 0" "retention time=0.9485167" "scan number=91" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3218119854116908" "computed normalized entropy=0.7126283577900484" "computed mass accuracy=1.5603511096536384" "computed mass error=-5.603600000085862E-4" "SPLASH=splash10-05fr-4956000000-006d1ed693f852c90b40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=C(NC)NCCSCC=1N=C(SC1)CN(C)C" "computed InChI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+" "isotope=M + 0" "scan number=839" "retention time=4.642833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6030905409554945" "computed normalized entropy=0.607448168315921" "computed mass accuracy=1.1842014383267756" "computed mass error=-3.909120000002986E-4" "SPLASH=splash10-000l-0900000000-f5a4271346b10773fc92" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)C(O)CN" "computed InChI=InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1" "retention time=7.754817" "isotope=M + 0" "scan number=1365" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0267585315839156" "computed normalized entropy=0.40030362728099694" "computed mass accuracy=4.2674450913816955" "computed mass error=-7.172119999836468E-4" "SPLASH=splash10-0fk9-0900000000-c947740fbd560c7a76b6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCC" "computed InChI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "scan number=1242" "retention time=7.032983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6342583007875984" "computed normalized entropy=0.28866339259527773" "computed mass accuracy=8.091982015116352" "computed mass error=-0.0010526560000130303" "SPLASH=splash10-001i-1900000000-1ff6b84e6c83f1482438" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1OC(=O)C" "computed InChI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)" "isotope=M + 0" "retention time=1.386683" "scan number=158" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4699151948064613" "computed normalized entropy=0.47554028033793155" "computed mass accuracy=4.371991496704054" "computed mass error=-7.82736000019213E-4" "SPLASH=splash10-000i-4900000000-b39247c3e51c069673e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCCN" "computed InChI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)" "scan number=1556" "isotope=M + 0" "retention time=9.219483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8939540246875481" "computed normalized entropy=0.4989252408263767" "computed mass accuracy=7.273481760056571" "computed mass error=-0.0010183660000109285" "SPLASH=splash10-004i-9000000000-432d610b5559542d6435" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)COP(=O)(O)O" "computed InChI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" "isotope=M + 0" "retention time=9.831533" "scan number=1708" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7976012226339781" "computed normalized entropy=0.3326255452779506" "computed mass accuracy=4.063056213336199" "computed mass error=-7.476060000044527E-4" "SPLASH=splash10-0002-9000000000-3714d3a2a76984a5c162" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(OP(=O)(O)O)C" "computed InChI=InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1" "scan number=1707" "isotope=M + 0" "retention time=9.726117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6174257946118661" "computed normalized entropy=0.38362821569058014" "computed mass accuracy=2.513271601276557" "computed mass error=-4.976700000156598E-4" "SPLASH=splash10-0002-9000000000-8da7034977898a7af509" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(=O)OCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)" "isotope=M + 0" "scan number=1432" "retention time=8.0844" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.61076168078493" "computed normalized entropy=0.5685281993197366" "computed mass accuracy=0.9682170783912071" "computed mass error=-2.1113599999011967E-4" "SPLASH=splash10-014i-2900000000-756620323a009152d91a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCCC(=O)O" "computed InChI=InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)" "isotope=M + 0" "retention time=1.232733" "scan number=132" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.194616018813666" "computed normalized entropy=0.4308666515272482" "computed mass accuracy=0.5313265990032456" "computed mass error=1.6643200001453806E-4" "SPLASH=splash10-0ik9-0097000000-ac2a77821c204c8e20b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" "retention time=1.061217" "isotope=M + 0" "scan number=99" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.19684379788085463" "computed normalized entropy=0.06465506558330601" "computed mass accuracy=0.6957256351601188" "computed mass error=1.956720000180212E-4" "SPLASH=splash10-001i-0090000000-1af2bf792a5f187d4bce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(N=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCC)C(O)(C)C" "computed InChI=InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)" "isotope=M + 0" "scan number=967" "retention time=4.76865" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0575060387591684" "computed normalized entropy=0.5787073454342003" "computed mass accuracy=0.36543641575877406" "computed mass error=-1.626919999466736E-4" "SPLASH=splash10-0gba-0901200000-d97e47480bf58acf8dff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C2OCC=3C=CC=CC3C(=CCCN(C)C)C2=C1" "computed InChI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-" "isotope=M + 0" "scan number=773" "retention time=4.40815" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5170142844742232" "computed normalized entropy=0.44176468755994314" "computed mass accuracy=0.3498210974652119" "computed mass error=-1.1759600005234461E-4" "SPLASH=splash10-0006-0090000000-2e5e5e25e0e60a03c41f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" "isotope=M + 0" "scan number=159" "retention time=1.34595" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7591063962781163" "computed normalized entropy=0.3054868867379301" "computed mass accuracy=1.5590155268815071" "computed mass error=-5.364680000070621E-4" "SPLASH=splash10-0006-0900000000-8a950584c153215c531c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(CCCCCCCCCCC)CC1OC(=O)C1CCCCCC)C(N=CO)CC(C)C" "computed InChI=InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1" "isotope=M + 0" "retention time=0.8945333" "scan number=74" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2651969364765348" "computed normalized entropy=0.36843379463501064" "computed mass accuracy=0.8046284604189003" "computed mass error=-3.9779600001565996E-4" "SPLASH=splash10-0a4i-0900000000-fcd48e1354c4e8ec709d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CC(O)CCl)C" "computed InChI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3" "isotope=M + 0" "scan number=114" "retention time=1.0742" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.645955275488343" "computed normalized entropy=0.8458536876882059" "computed mass accuracy=4.095070055910525" "computed mass error=-8.92859999993334E-4" "SPLASH=splash10-066r-1590000000-8f90acf5d9d2296353ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCN" "computed InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" "isotope=M + 0" "retention time=9.59395" "scan number=1656" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9136671159858335" "computed normalized entropy=0.3810287823452664" "computed mass accuracy=7.641225007911381" "computed mass error=-0.0010016239999970367" "SPLASH=splash10-001i-1900000000-21db88c59b323d4e7eec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1N=C(O)N=C(O)C1" "computed InChI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" "isotope=M + 0" "scan number=1285" "retention time=7.396917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.14536077500727504" "computed normalized entropy=0.06990375641425736" "computed mass accuracy=6.003577859106414" "computed mass error=-9.306080000044403E-4" "SPLASH=splash10-03di-0900000000-edf11b1940e3abab7c6c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" "isotope=M + 0" "scan number=380" "retention time=2.627433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4063208353682132" "computed normalized entropy=0.16351553302933067" "computed mass accuracy=5.16308395319985" "computed mass error=-8.880839999960699E-4" "SPLASH=splash10-00di-0900000000-548d54aa591b84b5d7bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1C2=NC=CC=C2N=C(O)C=3C=CC=CC31)CN4CCCCC4CN(CC)CC" "computed InChI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)" "isotope=M + 0" "scan number=489" "retention time=2.940317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8209654561578215" "computed normalized entropy=0.33038080373275275" "computed mass accuracy=0.23978644596632434" "computed mass error=1.0076799992475571E-4" "SPLASH=splash10-03k9-0090500000-a7ba272200b9222b37e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC(=O)O" "computed InChI=InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" "isotope=M + 0" "scan number=1242" "retention time=7.763767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7603832778807398" "computed normalized entropy=0.4243779876371108" "computed mass accuracy=57.99809147178283" "computed mass error=-0.007597227999980305" "SPLASH=splash10-03di-9000000000-465e09438f7dcf7d4ace" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=NC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)" "isotope=M + 0" "retention time=1.116733" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.639518506049577" "computed normalized entropy=0.4820415642118215" "computed mass accuracy=0.7440661121469325" "computed mass error=-2.1734000000606102E-4" "SPLASH=splash10-00dl-0190000000-c7be063ab79978d9bd5f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3)C2C1" "computed InChI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" "isotope=M + 0" "scan number=158" "retention time=1.368433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4313630909623873" "computed normalized entropy=0.5285585512335793" "computed mass accuracy=0.5989535643311957" "computed mass error=1.7072800000050847E-4" "SPLASH=splash10-000l-0090000000-daaac834bed72cd137bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(C(=N)O)=C(O)C2(O)C(=O)C3=C(O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C1N(C)C" "computed InChI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" "isotope=M + 0" "retention time=6.026417" "scan number=635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.336444346399361" "computed normalized entropy=0.8870690853374398" "computed mass accuracy=1.079519294020737" "computed mass error=4.956519999836928E-4" "SPLASH=splash10-00di-1986000000-51eccda0a78f14e4ea0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(C=C1)CN2C=NC=C2" "computed InChI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+" "isotope=M + 0" "scan number=481" "retention time=2.989667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0867952362111446" "computed normalized entropy=0.4719891740452412" "computed mass accuracy=2.649368950476831" "computed mass error=-6.016240000121797E-4" "SPLASH=splash10-0159-9720000000-06f3c9b1f15552137229" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(OC)C=C1" "computed InChI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" "isotope=M + 0" "scan number=146" "retention time=1.304683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7765886369969797" "computed normalized entropy=0.6146574855443917" "computed mass accuracy=5.747620485227473" "computed mass error=-8.681159999923693E-4" "SPLASH=splash10-0udi-1900000000-ad9f10c6d0a3808bd484" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" "isotope=M + 0" "scan number=174" "retention time=1.449367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3622679109818626" "computed normalized entropy=0.1861688789473316" "computed mass accuracy=5.324584517050926" "computed mass error=-8.681159999923693E-4" "SPLASH=splash10-014i-0900000000-00f291f8d6721fadc430" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)C1=CC=C(C=C1)C" "computed InChI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)" "isotope=M + 0" "retention time=1.47595" "scan number=181" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.42810298736950436" "computed normalized entropy=0.18592276510087324" "computed mass accuracy=4.906786861504146" "computed mass error=-8.391160000087439E-4" "SPLASH=splash10-00di-0900000000-7e5693e509bc87db36c0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "isotope=M + 0" "scan number=1443" "retention time=8.507083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.41489839032425" "computed normalized entropy=0.7327117477303798" "computed mass accuracy=0.48218004154394384" "computed mass error=1.644760000090173E-4" "SPLASH=splash10-0kmr-9610000000-0232b24c93daa97213b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" "isotope=M + 0" "retention time=1.06925" "scan number=101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6412190275368119" "computed normalized entropy=0.1904255105318108" "computed mass accuracy=0.1791931294312501" "computed mass error=4.5736000004126254E-5" "SPLASH=splash10-0a4i-0190000000-638b35c7be7c33cbbfcd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC" "computed InChI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" "isotope=M + 0" "scan number=131" "retention time=1.204017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4867923210212922" "computed normalized entropy=0.21141121885242353" "computed mass accuracy=0.9354368011967845" "computed mass error=-3.574000000412525E-4" "SPLASH=splash10-004i-0090000000-dbbc3c7425e424199874" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCN=C(O)C(O)C(C)(C)CO" "computed InChI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" "isotope=M + 0" "retention time=3.41675" "scan number=337" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4227350767551972" "computed normalized entropy=0.5546834960372242" "computed mass accuracy=2.2771086492152457" "computed mass error=-4.966440000089278E-4" "SPLASH=splash10-000j-9400000000-3416ada65ebe3bf06107" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=O)N1" "computed InChI=InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)" "isotope=M + 0" "scan number=174" "retention time=1.523333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.348180613781115" "computed normalized entropy=0.17892944026739738" "computed mass accuracy=12.088047653840649" "computed mass error=-0.0013659239999839201" "SPLASH=splash10-03di-0900000000-b07a768f400cbbc3a03b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=C(OP(=O)(OCC)OCC)C=C1" "computed InChI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" "isotope=M + 0" "retention time=3.166733" "scan number=524" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4287191304050535" "computed normalized entropy=0.4769181622195133" "computed mass accuracy=29.5496395605552" "computed mass error=-0.008097797999994327" "SPLASH=splash10-00di-0960000000-20adbc4e37c099bde2b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N=C(O)CC)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3" "computed InChI=InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)" "isotope=M + 0" "scan number=95" "retention time=0.9879" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.902861803396084" "computed normalized entropy=0.5651008700960282" "computed mass accuracy=0.6829098066334118" "computed mass error=-2.5205600002209394E-4" "SPLASH=splash10-014i-0339000000-45f601668275f7952488" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C(O1)C=2C=CC=CC2" "computed InChI=InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)" "isotope=M + 0" "scan number=165" "retention time=1.389767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.30826751100871774" "computed normalized entropy=0.12855753731436573" "computed mass accuracy=5.721189852373104" "computed mass error=-0.0010014960000148676" "SPLASH=splash10-004i-0900000000-d4bb309c614666e65163" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)CCC(CO)CO" "computed InChI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)" "scan number=1295" "isotope=M + 0" "retention time=6.714217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.967084350668735" "computed normalized entropy=0.3345882231331563" "computed mass accuracy=1.6395237313042874" "computed mass error=-4.1333999999437765E-4" "SPLASH=splash10-0udi-0590000000-951ddeead959bc391c46" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1" "isotope=M + 0" "scan number=428" "retention time=2.679433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.481320432378474" "computed normalized entropy=0.7096568186278357" "computed mass accuracy=0.4399748635884266" "computed mass error=-1.1223200002064004E-4" "SPLASH=splash10-022c-9300000000-9e90f1c555b5184df342" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CC=1C=CC=CC1)CCC(=N)O" "computed InChI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1" "isotope=M + 0" "scan number=950" "retention time=5.983617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9713507470437986" "computed normalized entropy=0.3056432643676937" "computed mass accuracy=1.6381094422594256" "computed mass error=-4.3099200001961435E-4" "SPLASH=splash10-0002-0900000000-de025b09802ebdba96a4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)" "isotope=M + 0" "retention time=2.92235" "scan number=475" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.15934455672693076" "computed normalized entropy=0.08188690356761243" "computed mass accuracy=3.213541178450778" "computed mass error=-6.172119999803272E-4" "SPLASH=splash10-00di-9000000000-7be9892d767d7dde4234" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" "isotope=M + 0" "retention time=6.905233" "scan number=1186" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1170882042937313" "computed normalized entropy=0.57406977646735" "computed mass accuracy=5.501234832870726" "computed mass error=-9.025920000169663E-4" "SPLASH=splash10-01ot-1900000000-2bb1c69b5d88c0dc1444" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC=1C=CC=CC1" "computed InChI=InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" "isotope=M + 0" "retention time=7.096833" "scan number=1252" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.13044050621349215" "computed normalized entropy=0.05085500258866152" "computed mass accuracy=4.7360319444851" "computed mass error=-8.193339999991167E-4" "SPLASH=splash10-004i-9000000000-0669c8488a65e74852ad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)" "isotope=M + 0" "scan number=105" "retention time=1.47635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9297919331997432" "computed normalized entropy=0.33535155277145795" "computed mass accuracy=5.937937586724222" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-014i-0900000000-5ad55533cbf63b68d45c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" "isotope=M + 0" "scan number=189" "retention time=1.495717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7972923209466534" "computed normalized entropy=0.4977383492028822" "computed mass accuracy=0.5582747723495823" "computed mass error=1.524520000089069E-4" "SPLASH=splash10-01b9-0930000000-39b524bfa41d62082f76" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=CC1)C=2C(O)=CC(O)=CC2O" "computed InChI=InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H" "isotope=M + 0" "scan number=159" "retention time=1.3477" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5171263693136416" "computed normalized entropy=0.5248897015302707" "computed mass accuracy=1.4529559665443823" "computed mass error=-3.3280000002378074E-4" "SPLASH=splash10-004i-0590000000-8787d052c177a13fb8d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C=C(O)C1" "computed InChI=InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" "isotope=M + 0" "scan number=1252" "retention time=6.938017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0575934736667174" "computed normalized entropy=0.5902541562246417" "computed mass accuracy=8.142891650619433" "computed mass error=-0.0010180519999920534" "SPLASH=splash10-0a4i-1900000000-5205f7c8431d9b436a8d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(OP(=O)(O)O)=C" "computed InChI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" "isotope=M + 0" "scan number=1618" "retention time=9.0584" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.12226933150213048" "computed normalized entropy=0.05879911940364413" "computed mass accuracy=4.782232954301553" "computed mass error=-7.985099999814338E-4" "SPLASH=splash10-004i-9000000000-c5ad37094b44dd96a8e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)C1OC1C" "computed InChI=InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1" "isotope=M + 0" "retention time=7.938667" "scan number=1291" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5514756828297833" "computed normalized entropy=0.7061070128346632" "computed mass accuracy=8.900267664910182" "computed mass error=-0.0012193340000123953" "SPLASH=splash10-03g0-9300000000-f60bffe770a81cd87a09" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)O" "computed InChI=InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" "isotope=M + 0" "retention time=9.9804" "scan number=1758" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6147997202622837" "computed normalized entropy=0.38199654395643373" "computed mass accuracy=109.93523445368523" "computed mass error=-0.010659205999985488" "SPLASH=splash10-0002-9000000000-16096ba31eab50c579ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(OP(=O)(O)O)C=C1" "computed InChI=InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)" "isotope=M + 0" "scan number=1596" "retention time=9.720067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18440848339251903" "computed normalized entropy=0.10292033420756407" "computed mass accuracy=0.9527032562707186" "computed mass error=-2.4773400002686685E-4" "SPLASH=splash10-004i-9000000000-1bbc8b8d574eae34dbc2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1C(=O)O" "computed InChI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)" "isotope=M + 0" "scan number=226" "retention time=1.755433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44386779118813113" "computed normalized entropy=0.18510724643538434" "computed mass accuracy=5.6519273002567365" "computed mass error=-9.326720000046862E-4" "SPLASH=splash10-00di-0900000000-87ede9ae1b1f036a3631" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C=C(C=CC2=CC=C(O)C(O)=C2)C1" "computed InChI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+" "isotope=M + 0" "retention time=1.46245" "scan number=172" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3924329022419424" "computed normalized entropy=0.3827903563242827" "computed mass accuracy=1.57514484761756" "computed mass error=-3.828640000165251E-4" "SPLASH=splash10-0006-0190000000-f028846fbe9c8ef22fee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2" "computed InChI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1" "isotope=M + 0" "retention time=4.945817" "scan number=492" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.988382097085888" "computed normalized entropy=0.2717137281939276" "computed mass accuracy=0.535396906381092" "computed mass error=2.083359999573986E-4" "SPLASH=splash10-004i-0290000000-07538093c02161024429" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C" "computed InChI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1" "isotope=M + 0" "scan number=115" "retention time=1.048617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.54656169600109" "computed normalized entropy=0.7000691074194759" "computed mass accuracy=0.572362533756967" "computed mass error=-1.7691599998670426E-4" "SPLASH=splash10-0a4r-0914000000-16fec07e5d637de1737e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C2N=C(O)CC2)CSC1" "computed InChI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=7.298183" "scan number=1280" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.686879102680455" "computed normalized entropy=0.2376438604494318" "computed mass accuracy=1.6534612443807446" "computed mass error=-4.018640000253981E-4" "SPLASH=splash10-0udi-0900000000-3c46d810108df7762898" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCC(=O)O" "computed InChI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" "isotope=M + 0" "retention time=1.8556" "scan number=263" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2114738831921013" "computed normalized entropy=0.4590555383534313" "computed mass accuracy=6.1789969277273" "computed mass error=-9.828640000080213E-4" "SPLASH=splash10-0002-9500000000-d622ca804ca39b8e05d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CN=C(N=C1C=CNC=C1)NC(C)C(C)(C)C" "computed InChI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)" "isotope=M + 0" "scan number=182" "retention time=1.483617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8263673567819954" "computed normalized entropy=0.46120440325509754" "computed mass accuracy=1.9233908772023705" "computed mass error=-4.6960800003148506E-4" "SPLASH=splash10-0006-9050000000-44708d648852136ad8e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2" "computed InChI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" "isotope=M + 0" "scan number=119" "retention time=1.113083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7200743789103439" "computed normalized entropy=0.3127243293206736" "computed mass accuracy=0.8096039586763967" "computed mass error=-2.875000000130967E-4" "SPLASH=splash10-0a4i-0009000000-b3b17a6a04953622f685" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S1(=O)C=2C=CC=CC2C(O)=C(C(O)=NC3=NC=CC=C3)N1C" "computed InChI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)" "isotope=M + 0" "retention time=1.0157" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0146312675471596" "computed normalized entropy=0.6842156627465563" "computed mass accuracy=1.2146339249137688" "computed mass error=-4.00896000087414E-4" "SPLASH=splash10-0002-0920000000-72713d72ecb3448109b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4" "computed InChI=InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1" "isotope=M + 0" "scan number=159" "retention time=1.3562" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4057778628539506" "computed normalized entropy=0.7783063154762407" "computed mass accuracy=1.0959317519761782" "computed mass error=-4.6046800002841337E-4" "SPLASH=splash10-0a4u-8079000000-0f03b2463c61b5df671b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S1C=CC2=C1CCC=3C=CC=CC3C2=C4CCN(C)CC4" "computed InChI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" "isotope=M + 0" "scan number=228" "retention time=1.727783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7048429381655531" "computed normalized entropy=0.39338033383979887" "computed mass accuracy=19.736749416774643" "computed mass error=0.00580532799995126" "SPLASH=splash10-0006-2090000000-004ce9152a790783a312" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C(=CNC1CN)CCC(=O)O" "computed InChI=InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)" "isotope=M + 0" "scan number=1361" "retention time=7.7326" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.598531055890286" "computed normalized entropy=0.5029905537236519" "computed mass accuracy=0.8038104225959312" "computed mass error=-1.8092800002023068E-4" "SPLASH=splash10-0udi-1910000000-9f7dc2c0430bbee91483" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(O)CC(OC(=O)C(C)CC)C21)C" "computed InChI=InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" "isotope=M + 0" "retention time=1.8155" "scan number=231" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.809608286956203" "computed normalized entropy=0.6040620862322159" "computed mass accuracy=1.246323879486684" "computed mass error=-5.27492000003349E-4" "SPLASH=splash10-0zfr-9604000000-064ae4d8c679051ed0aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N=C(O)SC1" "computed InChI=InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1" "isotope=M + 0" "scan number=1184" "retention time=6.481667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.176079550208163" "computed normalized entropy=0.604385331346937" "computed mass accuracy=8.48014083119521" "computed mass error=-0.0012380200000166042" "SPLASH=splash10-0udi-1900000000-04d8666694a1ac9daef9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1" "computed InChI=InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1" "isotope=M + 0" "retention time=8.551717" "scan number=1430" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9547700746585441" "computed normalized entropy=0.6420613132745528" "computed mass accuracy=1.4574506591107605" "computed mass error=-3.309920000162947E-4" "SPLASH=splash10-00or-1940000000-094a95b8e9c2f5841d80" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCCC1" "computed InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "scan number=1267" "isotope=M + 0" "retention time=7.721217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4725044298904971" "computed normalized entropy=0.2637097434144252" "computed mass accuracy=10.105028367843452" "computed mass error=-0.0011525279999915483" "SPLASH=splash10-03di-0900000000-f991eed9421714f7cfc2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(N=C(O)CC)C=C1Cl" "computed InChI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)" "isotope=M + 0" "retention time=1.072067" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6946748061749635" "computed normalized entropy=0.431625725234932" "computed mass accuracy=3.4410858244026303" "computed mass error=-7.432680000079017E-4" "SPLASH=splash10-066r-0590000000-bc752a2dd1cc70cf55af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC" "computed InChI=InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" "isotope=M + 0" "scan number=176" "retention time=1.456567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6722309824798129" "computed normalized entropy=0.4849121523777709" "computed mass accuracy=17.985273905918316" "computed mass error=-0.001313432000003445" "SPLASH=splash10-00di-9000000000-08d91fdf65e0c7c6573d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCC1C(=O)CC(O)C1C=CC(O)CCCCC" "computed InChI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1" "isotope=M + 0" "scan number=162" "retention time=1.34705" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.115066290628018" "computed normalized entropy=0.6218593199064476" "computed mass accuracy=1.2688172591146563" "computed mass error=-4.4818800000712145E-4" "SPLASH=splash10-014r-0279000000-858a2d56ed2b1213902c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=C(C(O)=N1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1" "isotope=M + 0" "retention time=6.919083" "scan number=1240" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3486584834056496" "computed normalized entropy=0.4047346071609328" "computed mass accuracy=0.6586958641538428" "computed mass error=-1.6010400000254776E-4" "SPLASH=splash10-0udi-0900000000-48f585cbf942d3b342a9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(CO)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1" "retention time=5.823333" "isotope=M + 0" "scan number=926" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5486159171290728" "computed normalized entropy=0.6037608160270648" "computed mass accuracy=5.6524723394255885" "computed mass error=-0.0010121039999830828" "SPLASH=splash10-0ab9-9000000000-ba3ede26394c63bb9b7e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1" "computed InChI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" "isotope=M + 0" "retention time=2.446917" "scan number=329" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4223318382088467" "computed normalized entropy=0.18341638686615902" "computed mass accuracy=11.930349838512571" "computed mass error=-0.00142012799999236" "SPLASH=splash10-014i-0900000000-0afd7f50ea250bb7326b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C" "computed InChI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)" "scan number=809" "isotope=M + 0" "retention time=7.79695" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9994431612462988" "computed normalized entropy=0.5136121838572565" "computed mass accuracy=1.209957035410556" "computed mass error=-2.9766999998059873E-4" "SPLASH=splash10-002b-9000000000-60a7ca4ed03fe2681743" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C(=NC=C(C1CN)CO)C" "computed InChI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" "isotope=M + 0" "scan number=1275" "retention time=7.967017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.739616534874902" "computed normalized entropy=0.7000731939058222" "computed mass accuracy=5.994819297858272" "computed mass error=-0.0010016239999970367" "SPLASH=splash10-014i-0900000000-0dd883ed386c5603b084" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C(=NC=C(C1CO)CO)C" "computed InChI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" "scan number=599" "isotope=M + 0" "retention time=3.846233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7219519739343703" "computed normalized entropy=0.5848149634338317" "computed mass accuracy=4.862452682145722" "computed mass error=-8.172119999869665E-4" "SPLASH=splash10-0uxr-0900000000-17ba8cf1032e55d7573e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N=C(O)CC1" "computed InChI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1" "scan number=1499" "isotope=M + 0" "retention time=8.733684" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.07677402816169485" "computed normalized entropy=0.11076150969794678" "computed mass accuracy=7.94384004897918" "computed mass error=-0.001017083999983015" "SPLASH=splash10-004i-0900000000-ba16d27ece6e39597cbe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C1=CC=CN1" "computed InChI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)" "isotope=M + 0" "retention time=1.610133" "scan number=219" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.21832467240166337" "computed normalized entropy=0.3149759221775873" "computed mass accuracy=9.565211858825405" "computed mass error=-0.0010523999999918487" "SPLASH=splash10-014i-9000000000-b99b78984f3ce961c90e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C(=O)C" "computed InChI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" "isotope=M + 0" "retention time=5.258917" "scan number=887" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5791777641817674" "computed normalized entropy=0.35986337820626074" "computed mass accuracy=14.68825270081944" "computed mass error=-0.0012779879999840205" "SPLASH=splash10-000i-9000000000-fc0539e24b0f96d51ad8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C" "computed InChI=InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1" "isotope=M + 0" "scan number=487" "retention time=4.900017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8488092278498336" "computed normalized entropy=0.5287588244409285" "computed mass accuracy=1.4556260696528283" "computed mass error=7.352359999686087E-4" "SPLASH=splash10-0udi-0049000000-e4f3b679d86d94e1f88e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(O)CC(O)C(O)C(O)C1" "computed InChI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1" "isotope=M + 0" "scan number=1681" "retention time=9.546066" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.131922995076303" "computed normalized entropy=0.34741849477660863" "computed mass accuracy=3.2038020365717075" "computed mass error=-6.121039999982258E-4" "SPLASH=splash10-0006-1900000000-1ac47a207b02bbca6b7e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=NC=CC=C1C(=O)O" "computed InChI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" "isotope=M + 0" "retention time=9.169383" "scan number=1601" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6503391522594082" "computed normalized entropy=0.2824387051918997" "computed mass accuracy=4.708283287376077" "computed mass error=-7.816400000137946E-4" "SPLASH=splash10-00di-1900000000-dc321205476f382635b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=C(Cl)C(OC)=C(C(O)=NCC2N(CC)CCC2)C1O" "computed InChI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1" "isotope=M + 0" "retention time=2.105483" "scan number=300" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3301484434232804" "computed normalized entropy=0.4911830817914282" "computed mass accuracy=0.9327180127429539" "computed mass error=-3.2186000004230664E-4" "SPLASH=splash10-0005-0907000000-4f2c418398d90da858dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" "isotope=M + 0" "scan number=1597" "retention time=9.481417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7292501930014037" "computed normalized entropy=0.7012785750478718" "computed mass accuracy=0.8765682318736625" "computed mass error=4.4105599999966216E-4" "SPLASH=splash10-0kp0-9820010000-f3b88a39ab891b6ceb0c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC(=O)C=1SC(=CC1)N(C)CC=2C=CC3=NC(=NC(O)=C3C2)C)C(=O)O" "computed InChI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1" "isotope=M + 0" "retention time=7.360333" "scan number=1443" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.339927732154032" "computed normalized entropy=0.7570027806029572" "computed mass accuracy=0.2831300236350633" "computed mass error=-1.2942400002202703E-4" "SPLASH=splash10-05c6-0791300000-835f8081aa5643214976" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)C3CCCC3C1" "computed InChI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1" "isotope=M + 0" "retention time=1.403983" "scan number=169" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0089607601438617" "computed normalized entropy=0.5084375713642684" "computed mass accuracy=1.074419216274602" "computed mass error=-4.461240000068756E-4" "SPLASH=splash10-014i-0910600000-044b119ca98dc443d2fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=C(NC)NCCSCC=1OC(=CC1)CN(C)C" "computed InChI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+" "isotope=M + 0" "retention time=5.264767" "scan number=891" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6612205867175887" "computed normalized entropy=0.6476621387806484" "computed mass accuracy=0.6848054287216848" "computed mass error=2.1443600007842178E-4" "SPLASH=splash10-00dl-0900000000-af0f8e8c62bc26168d63" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(C=C1OCC)CC(O)=NC(C=2C=CC=CC2N3CCCCC3)CC(C)C" "computed InChI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1" "isotope=M + 0" "scan number=99" "retention time=1.009717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8531337079111245" "computed normalized entropy=0.6293673331398907" "computed mass accuracy=0.9565044349523817" "computed mass error=-4.3163200001572477E-4" "SPLASH=splash10-0550-0904200000-067216f5954a4ee11043" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2" "computed InChI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" "isotope=M + 0" "retention time=1.413983" "scan number=194" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0574233760606568" "computed normalized entropy=0.3420928026762625" "computed mass accuracy=1.1813216212148625" "computed mass error=-2.6824399998304216E-4" "SPLASH=splash10-004i-0290000000-4667bfc6e63237b1ccab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "computed InChI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" "isotope=M + 0" "scan number=1008" "retention time=6.059117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0806483466239545" "computed normalized entropy=0.3064486285733876" "computed mass accuracy=1.0440075131863444" "computed mass error=3.9164000003211186E-4" "SPLASH=splash10-0a4i-0090000000-dec9248657e5f76e698a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1OCC(O)C(O)C1O" "computed InChI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "isotope=M + 0" "scan number=753" "retention time=4.50255" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2999956650795093" "computed normalized entropy=0.807732721489956" "computed mass accuracy=5.685676847182604" "computed mass error=-8.474199999852772E-4" "SPLASH=splash10-0a4i-9300000000-5d6c40433d32873303f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1OCC(O)C(O)C1O" "computed InChI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "isotope=M + 0" "scan number=786" "retention time=4.6815" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5984961934317847" "computed normalized entropy=0.7687141770479737" "computed mass accuracy=5.685676847182604" "computed mass error=-8.474199999852772E-4" "SPLASH=splash10-0a4j-9400000000-686f05ef692e6dafe9e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C1O" "computed InChI=InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1" "isotope=M + 0" "retention time=9.26135" "scan number=1635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0983691189970062" "computed normalized entropy=0.44201625002320044" "computed mass accuracy=0.3403405414853655" "computed mass error=-7.794200001853824E-5" "SPLASH=splash10-0002-9100000000-d9380e4e19ba7d44ff40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C5=NC6(NC5=C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(=O)C4=C(O)C3C)CCN(CC6)CC(C)C)C)C" "computed InChI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15?,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1" "isotope=M + 0" "scan number=446" "retention time=2.741333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.634469539182648" "computed normalized entropy=0.4853952909712757" "computed mass accuracy=0.43432809595228317" "computed mass error=3.6719600007018016E-4" "SPLASH=splash10-0002-0000110190-82026233ef932a301fb0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C(=O)C(=CNN5CCN(CC5)C6CCCC6)C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C" "computed InChI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12-,22-17?,25-14+,32-23-/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1" "isotope=M + 0" "scan number=246" "retention time=1.81165" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3509171923957055" "computed normalized entropy=0.6289793995958989" "computed mass accuracy=0.11135826149144264" "computed mass error=-9.748799982389755E-5" "SPLASH=splash10-0fb9-0160701090-be66a0017e85b750d3ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C=5N=C6C=C(C=CN6C5C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C)C" "computed InChI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15?,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1" "isotope=M + 0" "retention time=1.176283" "scan number=126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1353708025561935" "computed normalized entropy=0.6908254528294114" "computed mass accuracy=0.2760875854369189" "computed mass error=2.1654800002579577E-4" "SPLASH=splash10-01q9-0009200800-94563583a8b01fefa1b6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)OC1=CC=C2NC(=N)SC2=C1" "computed InChI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)" "isotope=M + 0" "retention time=1.03615" "scan number=107" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7586940391926633" "computed normalized entropy=0.5463690228760765" "computed mass accuracy=2.542665309381125" "computed mass error=-5.924400000196783E-4" "SPLASH=splash10-001i-0290000000-beea6eb8231d34be0c1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(CC=1C=CC=CC1)C(O)CC(N=C(O)C(N=C(O)N(C)CC=2N=C(SC2)C(C)C)C(C)C)CC=3C=CC=CC3)OCC=4SC=NC4" "computed InChI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1" "isotope=M + 0" "retention time=1.15285" "scan number=122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6447671200284935" "computed normalized entropy=0.5245639145729041" "computed mass accuracy=1.5078956836260362" "computed mass error=-0.0010846359999732158" "SPLASH=splash10-000x-0904600000-83b3fcc8e4aadedf0f0d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC(C=2C=CC(=CC2)S(=O)(=O)C)=C1C=3C=CC=CC3" "computed InChI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" "isotope=M + 0" "scan number=91" "retention time=0.9684" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1110431446382623" "computed normalized entropy=0.6269253582768052" "computed mass accuracy=0.6514151879394572" "computed mass error=-2.0392799996216127E-4" "SPLASH=splash10-03dr-0096000000-7047122a9ff98ace1cf3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCN(C3=NC=CC=C3)C)C=C2" "computed InChI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)" "isotope=M + 0" "scan number=139" "retention time=1.233183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9639265325054667" "computed normalized entropy=0.3879125731293383" "computed mass accuracy=0.3832215739294967" "computed mass error=-1.3646799999378345E-4" "SPLASH=splash10-0a4i-0009000000-8c77c698cf2865fcbac3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5" "computed InChI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" "isotope=M + 0" "retention time=6.627733" "scan number=1107" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5107115901127999" "computed normalized entropy=0.5332149071237837" "computed mass accuracy=500827.1958835525" "computed mass error=305.07718356000004" "SPLASH=splash10-0zfr-0009005000-58ef198822164a8ca4e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" "isotope=M + 0" "scan number=1651" "retention time=8.704766" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2310757727415476" "computed normalized entropy=0.39262575146442724" "computed mass accuracy=0.8163105499320801" "computed mass error=-3.127400000266789E-4" "SPLASH=splash10-001i-0901000000-692121ee77f20fb1e95b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O" "computed InChI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" "isotope=M + 0" "scan number=671" "retention time=4.400383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6608361901623792" "computed normalized entropy=0.27559009672310497" "computed mass accuracy=0.9713021186016081" "computed mass error=-2.7691600001844563E-4" "SPLASH=splash10-00di-0900000000-be3c58679d882b0c41ea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1O" "computed InChI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" "isotope=M + 0" "retention time=1.44685" "scan number=186" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5090737179131674" "computed normalized entropy=0.31630528520559614" "computed mass accuracy=8.159575780040052" "computed mass error=-0.0011180519999811622" "SPLASH=splash10-0006-9100000000-763c645b0d88993034f3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=CC1CO" "computed InChI=InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2" "isotope=M + 0" "retention time=2.787633" "scan number=450" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.099308865204159" "computed normalized entropy=0.5003170256437299" "computed mass accuracy=8.561938361914688" "computed mass error=-0.001053495999997267" "SPLASH=splash10-00di-0900000000-694181e68cb0c9f25e33" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1CO)C(O)CNCCCCCCOCCCCC=2C=CC=CC2" "computed InChI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2" "isotope=M + 0" "scan number=928" "retention time=4.767933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6925802475910525" "computed normalized entropy=0.5258296186869391" "computed mass accuracy=0.9237188021502252" "computed mass error=-3.8266400008524215E-4" "SPLASH=splash10-01ow-0009200000-71b94ed616ef74c69c51" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC(C(O)=NC(CC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(O)=NC(C)(C)C)CC(=N)O)C=4N=C5C=CC=CC5=CC4" "computed InChI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1" "isotope=M + 0" "scan number=476" "retention time=2.8497" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.560493027929527" "computed normalized entropy=0.6650376278541305" "computed mass accuracy=0.2878797113327769" "computed mass error=-1.9269999995685794E-4" "SPLASH=splash10-01ot-2922302000-5746dea1e5a80ca4e0e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC" "computed InChI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" "isotope=M + 0" "retention time=7.8699" "scan number=1385" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4670884330084" "computed normalized entropy=0.3369330829789077" "computed mass accuracy=13.771866824207342" "computed mass error=-0.001212463999991087" "SPLASH=splash10-000i-9000000000-fa1bba790a6eb409f2fe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1" "computed InChI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" "isotope=M + 0" "retention time=1.18195" "scan number=129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7442844966161519" "computed normalized entropy=0.3387384722951155" "computed mass accuracy=2.5269571727057363" "computed mass error=-4.82736000009254E-4" "SPLASH=splash10-004i-0900000000-048a634e74b4a01cafc2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(O)=N1)(CC=C)C(C)CCC" "computed InChI=InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" "isotope=M + 0" "retention time=1.203133" "scan number=127" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2529627776950103" "computed normalized entropy=0.451910796449763" "computed mass accuracy=0.5632650514088409" "computed mass error=1.335640000093008E-4" "SPLASH=splash10-000i-1390000000-20f09c99c08e70a85464" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2" "computed InChI=InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1" "isotope=M + 0" "scan number=146" "retention time=1.288783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8348721329524178" "computed normalized entropy=0.5160879050991564" "computed mass accuracy=0.4500762116152961" "computed mass error=-1.6255200000614423E-4" "SPLASH=splash10-03di-0409000000-ff1a8a74f21bf00679e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CO" "computed InChI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" "isotope=M + 0" "retention time=8.620717" "scan number=1454" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9707035240041553" "computed normalized entropy=0.8835724249734879" "computed mass accuracy=11.698894881482653" "computed mass error=-0.0012170839999896543" "SPLASH=splash10-00di-9100000000-8ba794a58fd7b478d3bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "computed InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "isotope=M + 0" "retention time=7.720083" "scan number=1297" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.484508712558749" "computed normalized entropy=0.7538324296890383" "computed mass accuracy=4.319228315337748" "computed mass error=-7.474199999819575E-4" "SPLASH=splash10-006x-9500000000-2777f3da101812698d52" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1" "computed InChI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+" "isotope=M + 0" "scan number=173" "retention time=1.407" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.060778570561228" "computed normalized entropy=0.6879047866705461" "computed mass accuracy=1.3336447579406578" "computed mass error=-2.974839999865253E-4" "SPLASH=splash10-0a4i-0980000000-b3118be24c2daf9f8fc2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" "isotope=M + 0" "retention time=9.752234" "scan number=1053" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9598717851968596" "computed normalized entropy=0.4002976260413068" "computed mass accuracy=0.028003574742642427" "computed mass error=7.309999944027368E-6" "SPLASH=splash10-002b-9000000000-bb39649d5b179c1b9232" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" "isotope=M + 0" "scan number=1344" "retention time=7.7075" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3921036598786523" "computed normalized entropy=0.7342028181065763" "computed mass accuracy=3.656950225579732" "computed mass error=-6.621679999909702E-4" "SPLASH=splash10-0khi-9800000000-e36eb92210edae516312" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(CO)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" "isotope=M + 0" "scan number=1277" "retention time=7.564317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9765708663232286" "computed normalized entropy=0.7954306317671369" "computed mass accuracy=3.9770037653237242" "computed mass error=-7.121040000015455E-4" "SPLASH=splash10-0ab9-9500000000-2b2fc43c7a44e9766f9b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)C(O)CNC(C)C)C" "computed InChI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3" "isotope=M + 0" "retention time=4.868917" "scan number=899" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.405008774597571" "computed normalized entropy=0.461487410041288" "computed mass accuracy=0.6915960930587924" "computed mass error=-1.8749999998135536E-4" "SPLASH=splash10-00di-0190000000-7124f7883aab41f060c2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(C=C2)CO)C" "computed InChI=InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1" "isotope=M + 0" "retention time=1.6225" "scan number=208" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7528445304251963" "computed normalized entropy=0.705396530921892" "computed mass accuracy=1.9315019366349142" "computed mass error=-4.308640000090236E-4" "SPLASH=splash10-00di-0790000000-0f0e009c3fd4666e806e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(=O)O" "computed InChI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "isotope=M + 0" "scan number=651" "retention time=4.119467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7873133371298278" "computed normalized entropy=0.3583217415510244" "computed mass accuracy=10.534028496328547" "computed mass error=-0.0012326719999862235" "SPLASH=splash10-00di-9100000000-358431e361b575e0ff2b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" "isotope=M + 0" "scan number=1468" "retention time=8.363" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3639342176602085" "computed normalized entropy=0.6883934263274666" "computed mass accuracy=0.48218004154394384" "computed mass error=1.644760000090173E-4" "SPLASH=splash10-0abi-9500000000-225de939c3425093968a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=C3)C=CC1=O" "computed InChI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13-" "isotope=M + 0" "retention time=1.8687" "scan number=256" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.572751800616662" "computed normalized entropy=0.5341431124043543" "computed mass accuracy=1.295892542405689" "computed mass error=-5.145480000123825E-4" "SPLASH=splash10-0002-0926000000-125cbee24c3e92492c71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=C3)C=CC1=O" "computed InChI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13-" "isotope=M + 0" "scan number=276" "retention time=1.983367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5749051960277276" "computed normalized entropy=0.5022829217884657" "computed mass accuracy=1.044041617902056" "computed mass error=-4.145480000374846E-4" "SPLASH=splash10-0002-0925000000-ba4ab22e88e525eeb472" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)" "isotope=M + 0" "scan number=199" "retention time=1.4335" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5284524798374368" "computed normalized entropy=0.5394766627949037" "computed mass accuracy=2.7781471237724373" "computed mass error=-5.474200000037399E-4" "SPLASH=splash10-001i-0900000000-8268ec3b8e5616922470" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(=CC2CCC(O)C(OC)C2)C)C(C)C(O)CC(=O)C(C=C(C)CC(C)CC(OC)C3OC(O)(C(=O)C(=O)N4CCCCC14)C(C)CC3OC)CC=C" "computed InChI=InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" "isotope=M + 0" "scan number=101" "retention time=1.023983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.811112904122747" "computed normalized entropy=0.7014921830014168" "computed mass accuracy=0.37303592020938975" "computed mass error=2.9935200007003004E-4" "SPLASH=splash10-014i-0900040000-c19307992653a5c1a459" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(CO)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1" "isotope=M + 0" "scan number=1366" "retention time=7.7214" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7939714880039173" "computed normalized entropy=0.589245612308701" "computed mass accuracy=3.4185154882046396" "computed mass error=-6.121039999982258E-4" "SPLASH=splash10-0ab9-9100000000-9eb149c3d75683eaa415" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1" "computed InChI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1" "isotope=M + 0" "retention time=1.1914" "scan number=115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.752865065858556" "computed normalized entropy=0.5260376608056365" "computed mass accuracy=0.7216345040778482" "computed mass error=-2.8008800006773527E-4" "SPLASH=splash10-03e9-0090000000-1b8194c28503c1a09656" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C(O)C(=O)O" "computed InChI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=1629" "retention time=9.979167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5190313937094986" "computed normalized entropy=0.7806277152349235" "computed mass accuracy=7.797648448314096" "computed mass error=-0.001161911999986387" "SPLASH=splash10-007a-9300000000-a7ef981c6cc987342f2d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCN" "computed InChI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" "isotope=M + 0" "scan number=1330" "retention time=7.729067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9086661840346362" "computed normalized entropy=0.4135518023088233" "computed mass accuracy=8.774425170241337" "computed mass error=-0.0010880839999884984" "SPLASH=splash10-00fr-8900000000-9384d58044d9696540e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "computed InChI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" "isotope=M + 0" "scan number=1081" "retention time=6.171183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0969082624621643" "computed normalized entropy=0.0441048509386555" "computed mass accuracy=0.9765404351633938" "computed mass error=5.022200000439625E-4" "SPLASH=splash10-03di-0000090000-9637127ece83abecf877" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O" "computed InChI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m1/s1" "isotope=M + 0" "retention time=1.689067" "scan number=210" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6847728992194706" "computed normalized entropy=0.6828311196901212" "computed mass accuracy=1.078116631936532" "computed mass error=-3.2672399999000845E-4" "SPLASH=splash10-004r-0950000000-aba21f8a5a7a0f0afb2a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)CN3C4=CC(=CC(=C4N=C3CCC)C)C5=NC=6C=CC=CC6N5C" "computed InChI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" "isotope=M + 0" "retention time=1.25195" "scan number=140" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.842909586084114" "computed normalized entropy=0.5877572909309289" "computed mass accuracy=0.7797685711268212" "computed mass error=-4.0019999994456157E-4" "SPLASH=splash10-00kr-0094710000-9c11b7912f2b188de8bf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(C)(C)C" "computed InChI=InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)" "isotope=M + 0" "retention time=4.941534" "scan number=806" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.592992074332831" "computed normalized entropy=0.3047376440380418" "computed mass accuracy=62.16796313175794" "computed mass error=-0.007153623999997194" "SPLASH=splash10-014i-0900000000-f304531a939755fa9cb9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCNC(CO)(CO)CO" "computed InChI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" "isotope=M + 0" "retention time=7.747366" "scan number=1371" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9160786764779467" "computed normalized entropy=0.2963656081405991" "computed mass accuracy=1.0181776724389942" "computed mass error=-2.3219999999923857E-4" "SPLASH=splash10-004i-0290000000-b46e73788d62c703e570" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(O)=NCC" "computed InChI=InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" "isotope=M + 0" "retention time=7.664283" "scan number=1253" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.183806125864315" "computed normalized entropy=0.7172902057825796" "computed mass accuracy=6.160350472329602" "computed mass error=-0.0010663079999915226" "SPLASH=splash10-0ab9-2900000000-ec0e87adf7816003b97a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2N=CNC2N(C(=O)N1C)C" "computed InChI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" "isotope=M + 0" "scan number=181" "retention time=1.482017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6435513850225042" "computed normalized entropy=0.21482272988935228" "computed mass accuracy=4.744287560473765" "computed mass error=-8.494960000007268E-4" "SPLASH=splash10-004i-0900000000-afae4cd444e7e605f4e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCSC1" "computed InChI=InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)" "isotope=M + 0" "retention time=6.911167" "scan number=1122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=9.646636043060035" "computed mass error=-0.001273464000007607" "SPLASH=splash10-03di-9000000000-4aad70873a4740a03618" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1" "isotope=M + 0" "retention time=9.53605" "scan number=1631" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7090985092171778" "computed normalized entropy=0.6663283640456075" "computed mass accuracy=8.126829239410347" "computed mass error=-0.0010973560000024918" "SPLASH=splash10-004i-9200000000-1cf7b8afc2c903ba787c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(O)C" "computed InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "isotope=M + 0" "scan number=1362" "retention time=8.237516" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.392737753338616" "computed normalized entropy=0.669765283333486" "computed mass accuracy=9.886912133515507" "computed mass error=-0.001167147999979079" "SPLASH=splash10-00di-9200000000-976921e4440a9212d519" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2)C" "computed InChI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" "isotope=M + 0" "scan number=420" "retention time=2.64115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1106552129795184" "computed normalized entropy=0.5054809710557711" "computed mass accuracy=0.39632839985843415" "computed mass error=-9.554799999023089E-5" "SPLASH=splash10-0006-0290000000-4955de92abdc57c923fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)O)C(O)C2)C" "computed InChI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" "isotope=M + 0" "scan number=1403" "retention time=8.314934" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7189896743823778" "computed normalized entropy=0.5947296120944633" "computed mass accuracy=0.5417544645293318" "computed mass error=1.7392999995990976E-4" "SPLASH=splash10-004j-7902000000-ec27ee95863c4da1eb15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)C" "computed InChI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1" "isotope=M + 0" "scan number=331" "retention time=2.1447" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9529255680671807" "computed normalized entropy=0.4582603304622733" "computed mass accuracy=0.035122857404524366" "computed mass error=1.138799996169837E-5" "SPLASH=splash10-00di-0109000000-b8eb4b75f9f19b795fc1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(OCCCCC=2N=NNN2)C(=C1O)CCC)C" "computed InChI=InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)" "isotope=M + 0" "retention time=1.042917" "scan number=107" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.30838988248014704" "computed normalized entropy=0.1483041847048128" "computed mass accuracy=1.6224042394719627" "computed mass error=-5.14563999956863E-4" "SPLASH=splash10-0006-0900000000-162e5bf5633c8d3949f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(OCC12OCC3OC(OC3C2OC(O1)(C)C)(C)C)N" "computed InChI=InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1" "isotope=M + 0" "scan number=99" "retention time=1.1005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3865883726109072" "computed normalized entropy=0.41611742868027085" "computed mass accuracy=0.9217394597507375" "computed mass error=-3.1163200003447855E-4" "SPLASH=splash10-004r-9006000000-8c7ec6ed9e6a0bb7e746" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=C(C5=CC4C3)CN(C)C" "computed InChI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1" "isotope=M + 0" "scan number=1109" "retention time=5.710166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1986418631370572" "computed normalized entropy=0.38777916551575414" "computed mass accuracy=0.012290658262607076" "computed mass error=5.16399995831307E-6" "SPLASH=splash10-004i-0009000000-ade16bbea7d1ffbf415e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C2=CC=C(C(=O)C=3C=CC=CC3)N2CC1" "computed InChI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)" "isotope=M + 0" "scan number=147" "retention time=1.283117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8874175683712525" "computed normalized entropy=0.32006823127173717" "computed mass accuracy=1.0519281176479034" "computed mass error=-2.672759999882146E-4" "SPLASH=splash10-03di-0090000000-4ad8b127d662dbfdc64a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC(O)=NC(C)C)C1=CNC=CC1=NC2=CC=CC(=C2)C" "computed InChI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)" "isotope=M + 0" "retention time=1.443633" "scan number=175" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.33218164408356565" "computed normalized entropy=0.13853050541940723" "computed mass accuracy=1.8307911120266482" "computed mass error=-6.354999999871325E-4" "SPLASH=splash10-03di-0090000000-e49cc654292e19225f6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" "isotope=M + 0" "scan number=1703" "retention time=10.05025" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4499450807116043" "computed normalized entropy=0.501646570808935" "computed mass accuracy=1.9805303601235897" "computed mass error=8.339539999724366E-4" "SPLASH=splash10-00b9-9010300000-10451b956b11ca779e4a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" "isotope=M + 0" "retention time=8.882216" "scan number=1601" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3787628193267065" "computed normalized entropy=0.7217477429975389" "computed mass accuracy=0.7753411517013181" "computed mass error=2.6447599998391524E-4" "SPLASH=splash10-0pi9-9501000000-bf1b598765f9f1015aa2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(OC=2C=CC=CC2COC(=O)C3(O)C=CCCC3=O)OC(CO)C(O)C1O)C=4C=CC=CC4" "computed InChI=InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1" "isotope=M + 0" "retention time=1.47155" "scan number=179" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.094682088459898" "computed normalized entropy=0.635553934742942" "computed mass accuracy=0.9213905424423089" "computed mass error=-4.8571599995739234E-4" "SPLASH=splash10-05fr-2900000000-7f3015278646db1c53f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(Cl)(Cl)Cl" "computed InChI=InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)" "isotope=M + 0" "scan number=159" "retention time=1.432967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4638931799778464" "computed normalized entropy=0.2882330386241854" "computed mass accuracy=7.062409335730712" "computed mass error=-0.0011363119999998617" "SPLASH=splash10-014i-0900000000-0face82e20dc759adacd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(OC2=CC=3N=C(SC)NC3C=C2Cl)=C1Cl" "computed InChI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)" "isotope=M + 0" "scan number=104" "retention time=1.006233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.130854907585384" "computed normalized entropy=0.45508949307285357" "computed mass accuracy=0.6750329042861635" "computed mass error=-2.4094799994145433E-4" "SPLASH=splash10-0a4i-0009000000-5a269a82b56bf4ba09e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1)C3=CNC=4C=CC=CC43" "computed InChI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?" "isotope=M + 0" "scan number=743" "retention time=3.86155" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7762169034206386" "computed normalized entropy=0.3123726613580681" "computed mass accuracy=1.0661678878728897" "computed mass error=-3.018799999949806E-4" "SPLASH=splash10-001i-0290000000-fb1e4f76d553fc00fc26" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "isotope=M + 0" "scan number=1437" "retention time=6.852883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7871118766878262" "computed normalized entropy=0.6771781183504508" "computed mass accuracy=2.4700552141663894" "computed mass error=-5.016240000088601E-4" "SPLASH=splash10-0gi0-3940000000-a7adeeba2ebd91f557b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3" "computed InChI=InChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)" "isotope=M + 0" "scan number=1147" "retention time=7.0829" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.073692377809444" "computed normalized entropy=0.7284481016680971" "computed mass accuracy=1.3320384375662144" "computed mass error=-6.742680000115797E-4" "SPLASH=splash10-053r-1951030000-d54f16f59f5de55e50b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1" "isotope=M + 0" "retention time=7.369783" "scan number=1176" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5930220704514486" "computed normalized entropy=0.7481880163911875" "computed mass accuracy=1.0076076211443297" "computed mass error=-3.4574000000020533E-4" "SPLASH=splash10-0006-2936000000-b296487da9d9a4eabeec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "isotope=M + 0" "scan number=1354" "retention time=7.6474" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7554164599359625" "computed normalized entropy=0.5859724099621967" "computed mass accuracy=3.9830528712658455" "computed mass error=-7.172120000120685E-4" "SPLASH=splash10-02ai-2900000000-f1806bf47c5c71f27a51" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=CC(O)=N1" "computed InChI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" "isotope=M + 0" "retention time=2.426567" "scan number=342" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.41743328673341645" "computed normalized entropy=0.2007429775574269" "computed mass accuracy=10.82130233795272" "computed mass error=-0.0012013679999967053" "SPLASH=splash10-03di-0900000000-d8647ff6554dff1175e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(NCCCN2CCN(C=3C=CC=CC3OC)CC2)N(C(=O)N1C)C" "computed InChI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3" "isotope=M + 0" "retention time=4.584233" "scan number=924" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9665472531436192" "computed normalized entropy=0.32826194055386576" "computed mass accuracy=0.6830002111252195" "computed mass error=-2.637880000406767E-4" "SPLASH=splash10-000i-0009000000-346c997ceee812248f00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC(=N)O)C(=O)O" "computed InChI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)" "isotope=M + 0" "scan number=1384" "retention time=7.781617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1241472882932089" "computed normalized entropy=0.3187839928577837" "computed mass accuracy=3.149518833776891" "computed mass error=-5.954199999962384E-4" "SPLASH=splash10-0002-0900000000-e3e3c1f561b19fbdf49d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "computed InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=9.2107" "scan number=982" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5385470841981506" "computed normalized entropy=0.6191568944167024" "computed mass accuracy=0.6481589256156496" "computed mass error=2.0937399995091255E-4" "SPLASH=splash10-004j-9100000000-9906cb164e3bea50668c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "computed InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1" "isotope=M + 0" "retention time=10.02978" "scan number=1723" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2777499891527735" "computed normalized entropy=0.6991045116594257" "computed mass accuracy=0.9829814551592773" "computed mass error=5.554320001692759E-4" "SPLASH=splash10-00fr-7129010000-39766c6797461b101dd7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OP(=O)(O)OP(=O)(O)OCC2OC(N3C=CC(O)=NC3=O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" "isotope=M + 0" "retention time=10.24477" "scan number=1737" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5370005141461904" "computed normalized entropy=0.7255813034999243" "computed mass accuracy=1.0204625825204046" "computed mass error=5.908760000465918E-4" "SPLASH=splash10-0zor-5946510000-c69faef92d0f2dd9fbbf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3N=C(O)C)C(O)C2O" "computed InChI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1" "isotope=M + 0" "retention time=9.824117" "scan number=1668" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7055534330337414" "computed normalized entropy=0.7492702682494664" "computed mass accuracy=0.835434834023763" "computed mass error=5.063359999439854E-4" "SPLASH=splash10-0ae9-8779104000-8cf596e73f9977df8395" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3N=C(O)C)C(O)C2O" "computed InChI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15?,16-/m1/s1" "isotope=M + 0" "scan number=1677" "retention time=9.874817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7164412731658407" "computed normalized entropy=0.7055421127125938" "computed mass accuracy=1.1654267213152742" "computed mass error=7.063360001211549E-4" "SPLASH=splash10-057i-8797103000-9b48cf2cb301f5d19454" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=4.827816" "scan number=810" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1781489816616153" "computed normalized entropy=0.6229498845265107" "computed mass accuracy=1.0701137980327886" "computed mass error=-2.601039999774457E-4" "SPLASH=splash10-0ik9-1920000000-76ddbc859eff7b3c76d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "computed InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" "isotope=M + 0" "retention time=10.00962" "scan number=1700" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2277203190755874" "computed normalized entropy=0.6487270296656761" "computed mass accuracy=1.5139087150738588" "computed mass error=8.554319999802829E-4" "SPLASH=splash10-00fr-6239010000-3b2b221376086bb13281" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CN=CN1" "computed InChI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" "isotope=M + 0" "retention time=3.7464" "scan number=603" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.487651608288447" "computed normalized entropy=0.27216354464058856" "computed mass accuracy=8.402497181369224" "computed mass error=-0.0011514320000003408" "SPLASH=splash10-0006-9000000000-86e52468f794b7bb910c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCC=CCCCCCC" "computed InChI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-" "isotope=M + 0" "retention time=1.062267" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1433439444516633" "computed normalized entropy=0.05768584685621597" "computed mass accuracy=0.6957256351601188" "computed mass error=1.956720000180212E-4" "SPLASH=splash10-001i-0090000000-56c786caaa3325603aee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCOCN1C=NC=2C(O)=NC(=N)NC21)C(N)C(C)C" "computed InChI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1" "isotope=M + 0" "scan number=1413" "retention time=6.82995" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.492726033791698" "computed normalized entropy=0.5268667948791362" "computed mass accuracy=1.012294714372735" "computed mass error=-3.271200000654062E-4" "SPLASH=splash10-014i-0911000000-7f7524f85f19b6236f94" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3" "computed InChI=InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)" "isotope=M + 0" "scan number=100" "retention time=1.015533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9482339374631805" "computed normalized entropy=0.6399144618950469" "computed mass accuracy=0.758015108714681" "computed mass error=-2.373080000097616E-4" "SPLASH=splash10-03di-0549000000-6365423cd10b11c96e3c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(C)C" "computed InChI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "retention time=7.737583" "scan number=1270" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2044368646527772" "computed normalized entropy=0.6722090131727813" "computed mass accuracy=9.499321964349145" "computed mass error=-0.0011025919999951839" "SPLASH=splash10-014i-1900000000-da94b5db8f691f0ca835" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N(C(=O)CCCC)CC1=CC=C(C=C1)C2=CC=CC=C2C=3N=NNN3)C(C)C" "computed InChI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" "isotope=M + 0" "scan number=202" "retention time=1.610317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.452939832135222" "computed normalized entropy=0.6649552696550272" "computed mass accuracy=1.0680962362735051" "computed mass error=-4.63788000047316E-4" "SPLASH=splash10-0fc0-0914300000-ec6654e8a9078bf8522d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" "isotope=M + 0" "scan number=171" "retention time=1.44035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1869038312644884" "computed normalized entropy=0.5401832127253091" "computed mass accuracy=4.686082251534195" "computed mass error=-7.82736000019213E-4" "SPLASH=splash10-0udi-0900000000-0cb629ea419213faae80" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" "isotope=M + 0" "retention time=1.137517" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4477233395334256" "computed normalized entropy=0.2153094138783729" "computed mass accuracy=6.409704506950114" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-000i-0900000000-c222de20ec4ad65651d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(NN2C(=NC(=C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(CC)CC4" "computed InChI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)" "scan number=217" "isotope=M + 0" "retention time=1.700517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4625014249140587" "computed normalized entropy=0.49669951908057114" "computed mass accuracy=0.6126765912582579" "computed mass error=-2.9850400005670963E-4" "SPLASH=splash10-052r-0020900000-d4c781aefc572f2e405f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(OCC3OC(OCC4OC(OC5(OC(CO)C(O)C5O)CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1" "isotope=M + 0" "retention time=10.27985" "scan number=1659" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9134474206376577" "computed normalized entropy=0.8565946323332356" "computed mass accuracy=0.9600465727376476" "computed mass error=7.942160001448428E-4" "SPLASH=splash10-0kjs-7915020000-c3fcc4dc99d25a80e55c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN1C2=CC(OC)=C(C=C2C34CCN5CC=CC(CC)(C(OC(=O)C)C(O)(C(=O)OC)C13)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C6" "computed InChI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" "isotope=M + 0" "scan number=732" "retention time=3.686033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4165843263070035" "computed normalized entropy=0.79374823990919" "computed mass accuracy=0.40321950886904745" "computed mass error=3.320080001003589E-4" "SPLASH=splash10-0a4i-9010006200-306c333af4437a995446" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4" "computed InChI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" "isotope=M + 0" "retention time=5.40915" "scan number=946" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5179132784902336" "computed normalized entropy=0.4379771918754736" "computed mass accuracy=0.2996067024789121" "computed mass error=1.2916000002860528E-4" "SPLASH=splash10-03di-0029100000-484d1a91de1a9e916799" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(C=3N=CN=CC3F)C" "computed InChI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" "isotope=M + 0" "scan number=99" "retention time=1.021967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5530441393422412" "computed normalized entropy=0.6249909385830406" "computed mass accuracy=1.0592363163467389" "computed mass error=-3.687280000690407E-4" "SPLASH=splash10-02t9-9035000000-33cfb7c0e58204f7f2bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C" "computed InChI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" "scan number=104" "retention time=0.9989667" "isotope=M + 2" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7003056900477411" "computed normalized entropy=0.5774633816758843" "computed mass accuracy=6489.4671461176695" "computed mass error=2.005917007999983" "SPLASH=splash10-0bt9-0539000000-de613d23f6182d2f59cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CN1C=CC(O)=NC1=O" "computed InChI=InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" "isotope=M + 0" "scan number=1548" "retention time=8.746166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1084084804702832" "computed normalized entropy=0.055710938412502034" "computed mass accuracy=3.1798209960154007" "computed mass error=-6.297680000102446E-4" "SPLASH=splash10-03di-0900000000-3ca8adf3903ab02903e4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "scan number=1226" "retention time=7.307167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6381917602900239" "computed normalized entropy=0.22079919600188352" "computed mass accuracy=1.794989823813162" "computed mass error=-5.081039999481618E-4" "SPLASH=splash10-0udi-0910000000-7ac28674680c31140887" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(O)CO" "computed InChI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?" "isotope=M + 0" "retention time=6.918684" "scan number=1249" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1202438427546877" "computed normalized entropy=0.6586907846442019" "computed mass accuracy=6.603221761796562" "computed mass error=-9.974839999813412E-4" "SPLASH=splash10-0kmr-9300000000-6b81686defcf57489854" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC(O)C(O)C(O)CO" "computed InChI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" "isotope=M + 0" "scan number=1041" "retention time=6.13455" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3341566422597488" "computed normalized entropy=0.9623905857786053" "computed mass accuracy=6.356620769813847" "computed mass error=-9.474199999885968E-4" "SPLASH=splash10-052b-3900000000-bcd6827179d89377a30c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N=C(O)C1=CC=C(C(OC)=C1)CC2=CN(C=3C=CC(N=C(O)OC4CCCC4)=CC32)C)C=5C=CC=CC5C" "computed InChI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)" "isotope=M + 0" "retention time=1.01315" "scan number=99" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6161263595576" "computed normalized entropy=0.539476232180223" "computed mass accuracy=0.5760626845242441" "computed mass error=-3.3077599994157936E-4" "SPLASH=splash10-0229-0000790000-a1433d1a1d03440aa71c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C)CCCC(O)CCCCCC=2C=C(O)C=C(O)C12" "computed InChI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1" "isotope=M + 0" "scan number=112" "retention time=1.108967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8471146613723927" "computed normalized entropy=0.3532742530426695" "computed mass accuracy=1.3946868685738996" "computed mass error=-4.479319999859399E-4" "SPLASH=splash10-00di-0029000000-a83f5dba6f7504b08095" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)N(O)C(C=1SC=2C=CC=CC2C1)C" "computed InChI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)" "scan number=136" "isotope=M + 0" "retention time=1.228333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1257987073241185" "computed normalized entropy=0.7503136718538407" "computed mass accuracy=2.861572234479959" "computed mass error=-6.726240000034522E-4" "SPLASH=splash10-001i-1920000000-2445ad44d1e724618973" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1C(O)=NC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.034367" "scan number=166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1904152738307237" "computed normalized entropy=0.46410868517452775" "computed mass accuracy=0.4209603385323135" "computed mass error=8.08519999964119E-5" "SPLASH=splash10-004j-0900000000-b4fff447b7ff2cebfd17" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=C=1C=CC(=CC1)C2NC(C)C(NC2)C" "computed InChI=InChI=1S/C12H18N2/c1-9-10(2)14-12(8-13-9)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.690067" "scan number=253" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3308514058444896" "computed normalized entropy=0.5415465043790224" "computed mass accuracy=0.6561397489784491" "computed mass error=1.2542400003212606E-4" "SPLASH=splash10-006x-6900000000-fcccf47c36f2b15e1567" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CC(=O)CCC1" "computed InChI=InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.353" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9179060052391885" "computed normalized entropy=0.7718221549299707" "computed mass accuracy=6.24006934440443" "computed mass error=-7.054960000090205E-4" "SPLASH=splash10-08ml-9400000000-2b27dd3aaf4b18db9427" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C" "computed InChI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" "isotope=M + 0" "retention time=1.01045" "collision energy spread=15 eV" "scan number=70" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.803506348967911" "computed normalized entropy=0.8673032219559219" "computed mass accuracy=8.6881695368689" "computed mass error=-0.0023559439999871756" "SPLASH=splash10-0a4i-0920000000-37abda8002bb1a624a2c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" "isotope=M + 0" "scan number=160" "collision energy spread=15 eV" "retention time=1.965167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2080440206307457" "computed normalized entropy=0.5870583730489927" "computed mass accuracy=2.055210509801553" "computed mass error=4.338200000404413E-4" "SPLASH=splash10-03dj-1960000000-5e0f9124b61d49c7a0e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1CCC(C(=O)O)CC1" "computed InChI=InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)" "isotope=M + 0" "retention time=1.600833" "collision energy spread=15 eV" "scan number=126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=15.801328995349566" "computed mass error=-0.0027348639999900115" "SPLASH=splash10-0006-9000000000-bb83515715494c1ed295" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1CCC(=O)CC1" "computed InChI=InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=83" "retention time=1.212233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=8.009071385875748" "computed mass error=-9.054960000014489E-4" "SPLASH=splash10-0006-9300000000-3a4c0e4480f048305d7b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCC1OCC(O)C(O)C1O" "computed InChI=InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2" "isotope=M + 0" "retention time=0.9216" "collision energy spread=15 eV" "scan number=61" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.570552886869599" "computed normalized entropy=0.5193396184938932" "computed mass accuracy=33.0131101716523" "computed mass error=-0.005449483999967697" "SPLASH=splash10-014i-0900000000-99612c0f068017afecf5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C2=C(N=C(O)N1C)N=C(O)N2C" "computed InChI=InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)" "isotope=M + 0" "scan number=499" "collision energy spread=15 eV" "retention time=4.210017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3972776977338184" "computed normalized entropy=0.4931777201548059" "computed mass accuracy=6.007486752039422" "computed mass error=0.0011838839999995798" "SPLASH=splash10-0007-0900000000-80fc3dc4d66028de3b2a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C2=C(N=CN2C)N=C(O)N1C" "computed InChI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.687617" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7951885047173455" "computed normalized entropy=0.8170254980916525" "computed mass accuracy=0.008261906764552487" "computed mass error=-1.4959999816710479E-6" "SPLASH=splash10-00di-3900000000-38a23c2afe6be32e1575" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=ClC=1N=C(C=CC1)N2CCC(N)CC2" "computed InChI=InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2" "isotope=M + 0" "retention time=4.677083" "scan number=503" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1402460984094294" "computed normalized entropy=0.32428607480475496" "computed mass accuracy=1.880626303389149" "computed mass error=3.988720000052126E-4" "SPLASH=splash10-0006-0900000000-eba72c86cb61b7e90807" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(N1C=NC=C1)C" "computed InChI=InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" "isotope=M + 0" "retention time=1.2536" "collision energy spread=15 eV" "scan number=92" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=1.7001650532451513" "computed mass error=-1.888120000046456E-4" "SPLASH=splash10-0a4i-3900000000-7bd5b55a802ff9b2c709" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=N=1C=CN(C1)CC=2C=CC=CC2" "computed InChI=InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.690017" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.154591590949432" "computed normalized entropy=0.3174059775497603" "computed mass accuracy=4.561374396365773" "computed mass error=7.256800000163821E-4" "SPLASH=splash10-0006-9000000000-f1295b32d4e50ab6e2a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=7.04355" "collision energy spread=15 eV" "scan number=784" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1316716558336906" "computed normalized entropy=0.25825302997454547" "computed mass accuracy=1.843327772947179" "computed mass error=5.200399999694127E-4" "SPLASH=splash10-0udi-0900000000-65b4f037ba7ea3e52af9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=2N=CN(C2NC(=N)N1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=621" "retention time=5.470417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.008951832361968" "computed normalized entropy=0.3096752415367858" "computed mass accuracy=2.3299148413251487" "computed mass error=-6.945800000153213E-4" "SPLASH=splash10-014i-0900000000-d9a5c49f3f4a9c26d867" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C1=CC=C[N+](=C1)C" "computed InChI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=710" "retention time=5.856317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.22727110107104" "computed normalized entropy=0.4805612381495058" "computed mass accuracy=2.256148241164692" "computed mass error=3.092518187202131E-4" "SPLASH=splash10-000l-9600000000-1ca3512ac7a646f93463" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C(=CN1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1" "isotope=M + 0" "retention time=4.866467" "collision energy spread=15 eV" "scan number=546" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9512286337617222" "computed normalized entropy=0.8137255433531159" "computed mass accuracy=2.1697629294115606" "computed mass error=-5.621679999308071E-4" "SPLASH=splash10-000i-2900000000-31c149700b022500ebce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C" "computed InChI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.0119" "scan number=655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4598807136915957" "computed normalized entropy=0.5937245289230628" "computed mass accuracy=0.8959395381110734" "computed mass error=1.9631200001413163E-4" "SPLASH=splash10-0nn9-0920000000-4bf39bfe65e20fafddf0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2N=C(O)NC2N=C(O)N1C" "computed InChI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)" "isotope=M + 0" "scan number=182" "retention time=2.176317" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.983810579281086" "computed normalized entropy=0.7983441065886056" "computed mass accuracy=107.99262422023445" "computed mass error=-0.01976605199996584" "SPLASH=splash10-014r-0900000000-f21f6d31c387651fc3cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3" "isotope=M + 0" "scan number=68" "collision energy spread=15 eV" "retention time=0.9882166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.392188456057838" "computed normalized entropy=0.9326454922390064" "computed mass accuracy=0.23885415462367263" "computed mass error=-8.582399999568224E-5" "SPLASH=splash10-0a5d-9222000000-513a1327ca9c13f58e27" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(C)(C)CC1=C(SC(C)(C)C)C=2C=C(C=CC2N1CC3=CC=C(Cl)C=C3)C(C)C" "computed InChI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9683833" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.027562386252445" "computed normalized entropy=0.5793549850936771" "computed mass accuracy=1.7915664284634418" "computed mass error=8.45992000051865E-4" "SPLASH=splash10-00mo-0194400000-dd1208501cea0dc87e2f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2CC3C4CCC5=CC(O)=CC=C5C4CCC3(C)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1" "isotope=M + 0" "scan number=681" "collision energy spread=15 eV" "retention time=6.0531" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8936393439128731" "computed normalized entropy=0.9731381198829678" "computed mass accuracy=2.1680575411967338" "computed mass error=-0.0010086039999919194" "SPLASH=splash10-0udi-0890000000-4177493eabdd70f55949" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)CC2" "computed InChI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1" "isotope=M + 0" "retention time=4.461667" "collision energy spread=15 eV" "scan number=508" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7331292712495959" "computed normalized entropy=0.2277594138878018" "computed mass accuracy=5.974850743737506" "computed mass error=-0.0012672759999929895" "SPLASH=splash10-03di-1900000000-9e5466f796e9a9eb7134" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)CC3" "computed InChI=InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=407" "retention time=3.640867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7907162108792114" "computed normalized entropy=0.28519058904648753" "computed mass accuracy=1.755579343118579" "computed mass error=-4.162439999788603E-4" "SPLASH=splash10-000i-0900000000-95c7230d494cc935e570" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "computed InChI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.921917" "scan number=354" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3271255433496914" "computed normalized entropy=0.3573716948295226" "computed mass accuracy=0.732713945925293" "computed mass error=1.8472400000746347E-4" "SPLASH=splash10-000i-0900000000-5309364a93fd2fa2eb6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=617" "retention time=5.6627" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5648521943293382" "computed normalized entropy=0.18553063933130773" "computed mass accuracy=9.127287744854867" "computed mass error=-0.0020818959999928666" "SPLASH=splash10-03di-0900000000-d79a129710be4359e633" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1" "scan number=597" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.170417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7945271034768996" "computed normalized entropy=0.3616048681014371" "computed mass accuracy=0.4844987334231816" "computed mass error=-1.2989599997581536E-4" "SPLASH=splash10-0udi-0900000000-f06270a0c3c565cead66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "scan number=276" "collision energy spread=15 eV" "retention time=3.1222" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6387656030027591" "computed normalized entropy=0.32826058454593215" "computed mass accuracy=6.536936376789624" "computed mass error=-0.0014974839999695178" "SPLASH=splash10-03di-0900000000-5bdc7862e870ad430fa9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7-,8-,10-/m1/s1" "scan number=531" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.711633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6947625270372083" "computed normalized entropy=0.19870185172595936" "computed mass accuracy=0.7472908521684078" "computed mass error=2.0335600004273147E-4" "SPLASH=splash10-004i-0900000000-e5b67420beb8066eab3d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2OC)C" "computed InChI=InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=189" "retention time=2.058833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0128044455136136" "computed normalized entropy=0.3276578891413267" "computed mass accuracy=4.438672182944893" "computed mass error=-0.0012122320000003128" "SPLASH=splash10-004i-0900000000-71878bc6f3c8f01fc978" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(OC)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=243" "collision energy spread=15 eV" "retention time=2.65935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4340003173273381" "computed normalized entropy=0.3704277595729988" "computed mass accuracy=0.7799520699811516" "computed mass error=2.200399999878755E-4" "SPLASH=splash10-000i-0900000000-6ecd4ea9086f86efbcd2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=4.91895" "collision energy spread=15 eV" "scan number=551" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6017011610572489" "computed normalized entropy=0.20435171702134858" "computed mass accuracy=1.7302059603583906" "computed mass error=-4.465800000161835E-4" "SPLASH=splash10-03di-0900000000-e92ed01f9a9fa6662362" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=467" "retention time=4.175517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6550378385519438" "computed normalized entropy=0.19075139176301992" "computed mass accuracy=0.7221800902359514" "computed mass error=2.0445200004814978E-4" "SPLASH=splash10-000i-0900000000-c8e4e0637ac88c7afa87" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "scan number=207" "isotope=M + 0" "retention time=2.195817" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7141278384726607" "computed normalized entropy=0.24253443305346664" "computed mass accuracy=2.555727352310617" "computed mass error=-6.621680000193919E-4" "SPLASH=splash10-004i-1900000000-daa9fb1b0a245dd28333" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C)C(O)C" "computed InChI=InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3" "isotope=M + 0" "scan number=293" "collision energy spread=15 eV" "retention time=2.98465" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=77.58529341004332" "computed mass error=-0.0070655600000009144" "SPLASH=splash10-0006-9000000000-973d129e78b29fbf8804" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" "isotope=M + 0" "scan number=1092" "collision energy spread=15 eV" "retention time=9.501583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2914690414541914" "computed normalized entropy=0.5608778782524373" "computed mass accuracy=3.8352732232950415" "computed mass error=-7.329279999908067E-4" "SPLASH=splash10-0059-6900000000-3b28a355ec759b940ade" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C(O)=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=119" "retention time=1.602633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4521436342784861" "computed normalized entropy=0.3814742279308569" "computed mass accuracy=0.3360836357760226" "computed mass error=-5.446399998731977E-5" "SPLASH=splash10-03xu-0900000000-32c0b17487881e0e0baf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=1C=CC=CC1CCN" "computed InChI=InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2" "isotope=M + 0" "retention time=5.315484" "collision energy spread=15 eV" "scan number=594" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4693005126433678" "computed normalized entropy=0.3588609825856822" "computed mass accuracy=1.833426894862975" "computed mass error=2.2567999999978383E-4" "SPLASH=splash10-0a4i-4900000000-efca606dd59847bd86a4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.166833" "scan number=1225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=3.2421924863532694" "computed mass error=0.001112476000002971" "SPLASH=splash10-0002-0090000000-43fc9c6a3a7eefae0162" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C=1C=CC=C(OC)C1N" "computed InChI=InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "retention time=1.1595" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1133056753246295" "computed normalized entropy=0.5161523763348552" "computed mass accuracy=1.8989535011413623" "computed mass error=-3.191479999600233E-4" "SPLASH=splash10-0udi-6900000000-b38c37441e88238150f2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(C=1C=CC=CC1)CN" "computed InChI=InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.98165" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2395267049979053" "computed normalized entropy=0.5641329146703026" "computed mass accuracy=4.335164919922314" "computed mass error=-5.899079999949208E-4" "SPLASH=splash10-00kf-9600000000-199cd72b828c4909494f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=SCCN" "computed InChI=InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.953383" "scan number=166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.748423242620368" "computed normalized entropy=0.6812441935523136" "computed mass accuracy=44.03509455391971" "computed mass error=-0.0034362239999978783" "SPLASH=splash10-0udi-9000000000-f7ecadf4e8c1d670f5a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=2.841567" "scan number=285" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2340803052730112" "computed normalized entropy=0.3170959116154782" "computed mass accuracy=0.8526117575481346" "computed mass error=-2.5754400002142575E-4" "SPLASH=splash10-00di-0900000000-edd8368854f6e95b9a1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "computed InChI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=893" "retention time=8.35305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7390874876236446" "computed normalized entropy=0.3554259510592384" "computed mass accuracy=11.882374729421485" "computed mass error=-0.003945797999961087" "SPLASH=splash10-000i-2900000000-28d997607153540e09bf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=CCC(O)C(O)CO" "computed InChI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" "isotope=M + 0" "scan number=108" "collision energy spread=15 eV" "retention time=1.423683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=108.19678441934767" "computed mass error=0.014615200000008599" "SPLASH=splash10-0006-9000000000-651b6308acbc24f93ba1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(O)C(C)C" "computed InChI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" "isotope=M + 0" "retention time=1.285917" "collision energy spread=15 eV" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0100997593541636" "computed normalized entropy=0.9194324237704884" "computed mass accuracy=4.788623806030142" "computed mass error=-5.701799999968671E-4" "SPLASH=splash10-014i-9200000000-29af491133f541c5ad40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(O)CC(C)C" "computed InChI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)" "retention time=1.5697" "isotope=M + 0" "collision energy spread=15 eV" "scan number=128" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=11.423157034008913" "computed mass error=-0.0015202439999768558" "SPLASH=splash10-0006-9000000000-702157a92667487bd5f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(C=1C=CC=CC1)CO" "computed InChI=InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2" "isotope=M + 0" "scan number=432" "retention time=4.23335" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2190382607229047" "computed normalized entropy=0.5862334844662807" "computed mass accuracy=5.7967393960925415" "computed mass error=7.945039999981418E-4" "SPLASH=splash10-00di-2900000000-7187c0bc010adbe32f8c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2" "computed InChI=InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=64" "retention time=0.9403167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.731231830571868" "computed normalized entropy=0.7879175612857504" "computed mass accuracy=5.306163429922626" "computed mass error=0.0011943760000008297" "SPLASH=splash10-00di-0900000000-2a7db65f6b7c8a652ce7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCC(O)C(=O)O" "computed InChI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=63" "retention time=0.9143834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=142.59092543959613" "computed mass error=-0.02124935599997002" "SPLASH=splash10-00di-9000000000-597d945dd4e9a7a413f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=OC1=CC=C(C=C)C=C1OC" "computed InChI=InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" "isotope=M + 0" "retention time=8.35975" "collision energy spread=15 eV" "scan number=714" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0662607464010483" "computed normalized entropy=0.6200882149014336" "computed mass accuracy=24.122743730210036" "computed mass error=0.0036444400000164023" "SPLASH=splash10-000i-9000000000-53cedad620a1f02741a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OC(CO)CO)CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=69" "retention time=1.0119" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.633640566426888" "computed normalized entropy=0.9295595659790283" "computed mass accuracy=0.04759062565052032" "computed mass error=1.4432000000397238E-5" "SPLASH=splash10-0a4s-9210000000-1486be53150d5660faf8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC(=NC32)C)N)C(O)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=252" "retention time=2.635667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5915985506017314" "computed normalized entropy=0.4047988642616706" "computed mass accuracy=0.7799520699811516" "computed mass error=2.200399999878755E-4" "SPLASH=splash10-000i-1900000000-aab2b68b3a908356ff87" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(OC(CO)CO)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3" "retention time=0.9874" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7099042238927487" "computed normalized entropy=0.9203465390408303" "computed mass accuracy=1.1642461344080672" "computed mass error=-3.8569599996662873E-4" "SPLASH=splash10-0abd-9201000000-0198b9e6261f75891331" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.147433" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6410509080587959" "computed normalized entropy=0.226262843708418" "computed mass accuracy=4.335164919922314" "computed mass error=-5.899079999949208E-4" "SPLASH=splash10-0006-9000000000-bb6e4932e577de7af5bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CN=C(O)CC" "computed InChI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.0577" "scan number=561" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5219021040269387" "computed normalized entropy=0.7529455773091804" "computed mass accuracy=13.774776868685146" "computed mass error=-0.0018191479999529747" "SPLASH=splash10-0a4i-9000000000-5925d5c177117d8b4b4f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC1=NC=CC=C1" "computed InChI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.953383" "scan number=166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.155175207675499" "computed normalized entropy=0.399663193677316" "computed mass accuracy=8.331703024400571" "computed mass error=8.002200000021276E-4" "SPLASH=splash10-004i-9000000000-a6bd833e105f2be8f7a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(S)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.161267" "scan number=583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.566008672898327" "computed normalized entropy=0.29087091876935267" "computed mass accuracy=5.202073606569889" "computed mass error=-0.0013528959999575818" "SPLASH=splash10-004i-0900000000-ab3037da921cca99e1f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1" "computed InChI=InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=840" "retention time=7.032166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.822641982762608" "computed normalized entropy=0.3744005010903022" "computed mass accuracy=5.154596240022505" "computed mass error=0.001618886000017028" "SPLASH=splash10-000i-0901000000-e9b7e7e6bf4688e7f182" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"InChI=InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7?,8?,11-/m1/s1" "computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(OC)C3O" "isotope=M + 0" "collision energy spread=15 eV" "scan number=483" "retention time=4.322834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5591559584280211" "computed normalized entropy=0.22502091113793973" "computed mass accuracy=7.755338632874354" "computed mass error=-0.0021955479999746785" "SPLASH=splash10-000i-0900000000-71285afd1f1acfb33e44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(OC)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-5(4-13)18-9(7(8)15)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=2.524467" "scan number=245" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0060325857103716" "computed normalized entropy=0.3628495555942635" "computed mass accuracy=2.555727352091222" "computed mass error=-6.621679999625485E-4" "SPLASH=splash10-03di-2900000000-fca77beedb2cfb8117d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(OC)C(OC)=C1" "computed InChI=InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" "isotope=M + 0" "scan number=62" "collision energy spread=15 eV" "retention time=0.9705" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0402732890676396" "computed normalized entropy=0.7534104383431381" "computed mass accuracy=1.0186143419401652" "computed mass error=-1.701799999693776E-4" "SPLASH=splash10-0abi-1900000000-86d61a8b7363df08f826" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O1C2=CC=C(C=C2OC1)CC(NCC)C" "computed InChI=InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3" "isotope=M + 0" "retention time=2.941317" "collision energy spread=15 eV" "scan number=265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9920097349442214" "computed normalized entropy=0.4098943681769273" "computed mass accuracy=1.898857272518001" "computed mass error=3.952160000153526E-4" "SPLASH=splash10-08gr-0900000000-153ecf8e733db2839b74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CNC=1C=C(O)C=C(O)C1" "computed InChI=InChI=1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)" "isotope=M + 0" "scan number=813" "retention time=7.838417" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4642059995533423" "computed normalized entropy=0.6358965859756517" "computed mass accuracy=0.7267618272659859" "computed mass error=-1.3376799995512556E-4" "SPLASH=splash10-03di-1900000000-baafec7e3f6f10b58918" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CN1N=CC=C1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.273684" "scan number=762" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6331559069310435" "computed normalized entropy=0.681078913436087" "computed mass accuracy=13.791661167045197" "computed mass error=-0.0021525279999821123" "SPLASH=splash10-00kf-9100000000-0d9e7b8c766d42baa925" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC(N)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "retention time=7.433084" "collision energy spread=15 eV" "scan number=803" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9556998911125343" "computed normalized entropy=0.8699155297736259" "computed mass accuracy=54.5374705299692" "computed mass error=0.009930788000019675" "SPLASH=splash10-001r-1900000000-b4c0df33e740f5185c17" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(C)CN" "computed InChI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" "isotope=M + 0" "retention time=7.399333" "collision energy spread=15 eV" "scan number=905" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.41507728107158187" "computed normalized entropy=0.25790201527179296" "computed mass accuracy=5.808859421647672" "computed mass error=-6.045280000108733E-4" "SPLASH=splash10-0a4i-9000000000-a3087caeeec6f3779918" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC(=NCCN(C)C)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "computed InChI=InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1" "isotope=M + 0" "scan number=197" "collision energy spread=15 eV" "retention time=2.253483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2053737844734744" "computed normalized entropy=0.5857483987214605" "computed mass accuracy=2.5028547770211986" "computed mass error=-0.0012550319999604653" "SPLASH=splash10-0fsi-1923020000-e61131e0c213104f104d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1" "computed InChI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" "scan number=726" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.802117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0014172558571452" "computed normalized entropy=0.6217752298472387" "computed mass accuracy=1.8369593291439823" "computed mass error=-3.968599999950584E-4" "SPLASH=splash10-00di-0900000000-dd60f82af6557174c6f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCNC(=N)N" "computed InChI=InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" "isotope=M + 0" "retention time=7.394667" "collision energy spread=15 eV" "scan number=765" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6565941898222214" "computed normalized entropy=0.8513210081289997" "computed mass accuracy=3.4262619408820627" "computed mass error=-4.525279999825216E-4" "SPLASH=splash10-0229-9000000000-f94357144c99895922f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1N" "computed InChI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.38775" "scan number=106" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5093117654778045" "computed normalized entropy=0.3964921422726056" "computed mass accuracy=0.44845238350884803" "computed mass error=-6.908399998906134E-5" "SPLASH=splash10-053i-3900000000-f026fcdf845fef50c3e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.178067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6328802380077225" "computed normalized entropy=0.9113278127176397" "computed mass accuracy=1.1752914644514625" "computed mass error=1.7988400003332572E-4" "SPLASH=splash10-000f-9600000000-ec6b9e748f16af4714d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1NCCC1O" "computed InChI=InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" "isotope=M + 0" "scan number=859" "collision energy spread=15 eV" "retention time=7.699833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2103183505622128" "computed normalized entropy=0.7520130731428698" "computed mass accuracy=4.688210114648042" "computed mass error=-6.191479999699823E-4" "SPLASH=splash10-014r-9000000000-86f3e3401a9976162c0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCCCCCC(O)CC(=O)O" "computed InChI=InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.60545" "scan number=221" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9623373989560307" "computed normalized entropy=0.7897026631255735" "computed mass accuracy=1.823985965701619" "computed mass error=-3.996759999722599E-4" "SPLASH=splash10-014r-3900000000-b25862dec6ee1db80cfa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CC(O)CC" "computed InChI=InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)" "isotope=M + 0" "retention time=1.285917" "collision energy spread=15 eV" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0100997593541636" "computed normalized entropy=0.9194324237704884" "computed mass accuracy=4.788623806030142" "computed mass error=-5.701799999968671E-4" "SPLASH=splash10-014i-9200000000-29af491133f541c5ad40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.225517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3905535443595224" "computed normalized entropy=0.24266456092664832" "computed mass accuracy=0.5936712849686013" "computed mass error=-1.0452799998006412E-4" "SPLASH=splash10-001i-0900000000-04dd98955916e3f980df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N#CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.67845" "scan number=935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.15442206313510065" "computed mass error=-2.425599998900907E-5" "SPLASH=splash10-000i-0900000000-8f789e39a83faf5aa4a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "computed InChI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1109" "retention time=9.0331" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9790203218633649" "computed normalized entropy=0.6985073418544853" "computed mass accuracy=8.246127073018096" "computed mass error=-0.0014025919999767211" "SPLASH=splash10-0002-9400000000-e0b8aa46d150f532a905" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CN=C(O)C=C(C)C" "computed InChI=InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=268" "retention time=2.82075" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9179503204820895" "computed normalized entropy=0.3175890153141562" "computed mass accuracy=7.396330971349336" "computed mass error=-0.0011692119999509032" "SPLASH=splash10-053r-9000000000-5f01a82b8808cfdaec41" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=CC(=N)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.745333" "scan number=798" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7426908363324449" "computed normalized entropy=0.19398286739873322" "computed mass accuracy=6.405870983061522" "computed mass error=0.0016534200000251076" "SPLASH=splash10-004i-0900000000-ec6714171f9470360c6e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=2C=CC=CC2C1C" "computed InChI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.092383" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1871917631106093" "computed normalized entropy=0.7567164179263279" "computed mass accuracy=0.06815432933963578" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-001i-1900000000-d80cd8418db2c32e0193" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=S(C)CCCN" "computed InChI=InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.8403" "scan number=464" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4023764622084056" "computed normalized entropy=0.4851889582636814" "computed mass accuracy=2.79397595124966" "computed mass error=-2.963519999923392E-4" "SPLASH=splash10-03dl-9000000000-fc44e8a3e166161d216a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=CN(C(=O)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "retention time=1.1232" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=84882.11367095246" "computed mass error=-21.991504168000006" "SPLASH=splash10-0a4i-0090000000-4cdb29a1f50d8c6aa104" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O" "computed InChI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.5442" "scan number=772" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.158085148497287" "computed normalized entropy=0.7203865203672023" "computed mass accuracy=3.2916493257758557" "computed mass error=-7.474199999819575E-4" "SPLASH=splash10-001i-0900000000-6dad83e59c6a8d7972e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(CC)CCCCC" "computed InChI=InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1063" "retention time=8.47185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9320778878970728" "computed normalized entropy=0.5791325534809889" "computed mass accuracy=112.41811264226394" "computed mass error=-0.014741195999988577" "SPLASH=splash10-00di-9000000000-8c6ef34c7cfa6c583434" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCC=1C=NC=CC1" "computed InChI=InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=115" "retention time=1.479867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9474841449219658" "computed normalized entropy=0.5210423455822731" "computed mass accuracy=5.998108316547386" "computed mass error=6.601559999950268E-4" "SPLASH=splash10-03dl-9600000000-c384a8cb5ce2c5cf2a2e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC[Si](C)(C)C" "computed InChI=InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=548" "retention time=5.640234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6094379124341005" "computed normalized entropy=1.0000000000000002" "computed mass accuracy=58.35266360710535" "computed mass error=-0.008582218000015018" "SPLASH=splash10-06sl-9600000000-3da50463c3d675153fcb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCNC(=N)O" "computed InChI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.464667" "scan number=594" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8093851858346628" "computed normalized entropy=0.7281501645098138" "computed mass accuracy=4.269616308876811" "computed mass error=-5.681159999824104E-4" "SPLASH=splash10-00di-9000000000-f46e65601c4d0b6a50dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.180767" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.748803101864079" "computed normalized entropy=0.41591699088752576" "computed mass accuracy=15.865528634545864" "computed mass error=0.0043005800000059935" "SPLASH=splash10-00di-0290000000-aec8b93c22bfcd1db8fe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCCN=C(O)C" "computed InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.216867" "scan number=196" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5014067333575374" "computed normalized entropy=0.42940182652653214" "computed mass accuracy=2.5274505612836706" "computed mass error=-3.6921199995276766E-4" "SPLASH=splash10-000i-9000000000-95c5f8902a3e2cdcf7cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1CCC(CN)CC1" "computed InChI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.603766" "scan number=678" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0445443702684816" "computed normalized entropy=0.3857182447516442" "computed mass accuracy=2.8758432831955445" "computed mass error=-4.547199999933582E-4" "SPLASH=splash10-0002-9000000000-87afc5731df0a598eda9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(N)C=C1" "computed InChI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" "isotope=M + 0" "scan number=95" "retention time=1.339383" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0608569471580214" "computed normalized entropy=0.965633607142825" "computed mass accuracy=10.356672654441246" "computed mass error=-0.0011398440000078836" "SPLASH=splash10-02tc-9200000000-46d63f4d577d309f96f8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCCNC(=N)N" "computed InChI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=886" "retention time=7.322317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2365698051131933" "computed normalized entropy=0.6396582206088944" "computed mass accuracy=4.773723057473122" "computed mass error=6.974080000077265E-4" "SPLASH=splash10-000i-9100000000-155b6e4a2d03c0b808ed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=CC=C(C(O)=C1)CCCCCC" "computed InChI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.62735" "scan number=126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6695058527184521" "computed normalized entropy=0.6094104896005851" "computed mass accuracy=83.82370788260545" "computed mass error=-0.01635581599998659" "SPLASH=splash10-0002-9000000000-d36cf7a7468f9e76e6e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C)CC(O)(C)C" "computed InChI=InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=523" "retention time=4.670367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7888526690506392" "computed normalized entropy=0.37935794454379335" "computed mass accuracy=58.12589572298353" "computed mass error=-0.006805624000008947" "SPLASH=splash10-0002-9000000000-19a476283a7da719f4ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1OC(=CC(O)=C1)C" "computed InChI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" "isotope=M + 0" "scan number=104" "collision energy spread=15 eV" "retention time=1.372717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1399202177695127" "computed normalized entropy=0.6922972589537099" "computed mass accuracy=9.681565362794007" "computed mass error=0.0012299480000024232" "SPLASH=splash10-00ou-9300000000-2fd6fdf7f4021da9516c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" "isotope=M + 0" "retention time=1.06415" "scan number=75" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2707805988793968" "computed normalized entropy=0.9166744340306064" "computed mass accuracy=3.701387150649337" "computed mass error=-4.554320000096368E-4" "SPLASH=splash10-002g-9000000000-7aed2a9a60c1355fdb86" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CNC(=O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.591883" "scan number=645" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5852690211735491" "computed normalized entropy=0.22817956209192938" "computed mass accuracy=6.292834001116202" "computed mass error=-0.0012337679999916418" "SPLASH=splash10-00di-1900000000-dfbe2c44f0462a201160" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N#CC(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=234" "retention time=2.739733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2287545837227283" "computed normalized entropy=0.44317953610159067" "computed mass accuracy=4.361514464955793" "computed mass error=-6.54463999978816E-4" "SPLASH=splash10-00di-2900000000-f318dc243cff60e3ecc5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(=O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.894167" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5884945129804584" "computed normalized entropy=0.6392572184214569" "computed mass accuracy=19.69181416944722" "computed mass error=0.003565264000002344" "SPLASH=splash10-0159-0900000000-a1a6bf5b3a0ac3863c90" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.72545" "scan number=138" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6090533715503812" "computed normalized entropy=0.4015272245092936" "computed mass accuracy=5.889023003527138" "computed mass error=8.60156000015877E-4" "SPLASH=splash10-0002-1900000000-480510d616f0ea3149ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCCC=1SC=NC1C" "computed InChI=InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=92" "retention time=1.233533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0562323409837484" "computed normalized entropy=0.4762566304553314" "computed mass accuracy=0.9655954721446284" "computed mass error=1.3909200001194222E-4" "SPLASH=splash10-03dl-1900000000-c93623bde11fb26eb8bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C" "computed InChI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" "retention time=1.1139" "isotope=M + 0" "collision energy spread=15 eV" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1482261338640525" "computed normalized entropy=0.6379677469183578" "computed mass accuracy=1.015979233736254" "computed mass error=1.7988400003332572E-4" "SPLASH=splash10-004i-2900000000-c2c598376b3b364a55ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C" "computed InChI=InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3" "scan number=66" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9665833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6127870234993715" "computed normalized entropy=0.382221608819662" "computed mass accuracy=10.111956411564961" "computed mass error=0.0022151999999948657" "SPLASH=splash10-004i-0900000000-32a4faca1305ab900b00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=N(=O)C1=CC=N(=O)C=2C=CC=CC12" "computed InChI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" "isotope=M + 0" "retention time=1.039033" "collision energy spread=15 eV" "scan number=74" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7674265281075279" "computed normalized entropy=0.7112647584802897" "computed mass accuracy=2.5226856836458444" "computed mass error=4.8194800004353056E-4" "SPLASH=splash10-002b-0900000000-82e937abe0d086c99526" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "computed InChI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=240" "retention time=2.707033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9027934920896032" "computed normalized entropy=0.42182504007066346" "computed mass accuracy=8.50926318329946" "computed mass error=0.0015662320000444652" "SPLASH=splash10-0002-0900000000-059aecd8051189067cf5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "computed InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "isotope=M + 0" "scan number=458" "collision energy spread=15 eV" "retention time=4.35395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6186542733772793" "computed normalized entropy=0.44498032549668387" "computed mass accuracy=4.2833185009788" "computed mass error=7.455360000108158E-4" "SPLASH=splash10-00e9-0900000000-2ea517e1e9beffa99d5a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC" "computed InChI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=238" "retention time=2.613633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6380811699362265" "computed normalized entropy=0.38058931137511065" "computed mass accuracy=0.1219067095262168" "computed mass error=-3.634000000829474E-5" "SPLASH=splash10-000i-1900000000-d40ccabc60a7a8ed01a3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COC)C(O)C2)C" "computed InChI=InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1" "scan number=136" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.617017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5792895085081744" "computed normalized entropy=0.46900824526442575" "computed mass accuracy=2.7132558703040544" "computed mass error=-6.976119999535513E-4" "SPLASH=splash10-004i-3900000000-32832743924dda892964" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C(C)CN1" "computed InChI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)" "isotope=M + 0" "retention time=1.571367" "collision energy spread=15 eV" "scan number=124" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9340663166191006" "computed normalized entropy=0.7783255426452762" "computed mass accuracy=5.009076716284425" "computed mass error=6.465040000023237E-4" "SPLASH=splash10-0006-9000000000-6a1c1652743411bf0506" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC=2C=C(C(=CC12)C)C" "computed InChI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=139" "retention time=1.721533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.08887796772356" "computed normalized entropy=0.46773867984387985" "computed mass accuracy=0.17458496993077263" "computed mass error=2.568000002156623E-5" "SPLASH=splash10-000t-0900000000-33fd84e0e02f7c474466" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(N)=CC=C1O" "computed InChI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "scan number=419" "collision energy spread=15 eV" "retention time=4.01045" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2139900464007154" "computed normalized entropy=0.8757087098154374" "computed mass accuracy=0.4484523833243511" "computed mass error=-6.908399996063963E-5" "SPLASH=splash10-0a59-5900000000-fac4c4d00a8616e1ec7a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C" "computed InChI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" "scan number=369" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.361567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0717284011471595" "computed normalized entropy=0.4178360863264065" "computed mass accuracy=11.759388221797073" "computed mass error=0.004743288000042867" "SPLASH=splash10-0udi-2000900000-74d47c01e63f7a042e67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=FC1=CN=C(O)NC1=N" "computed InChI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" "isotope=M + 0" "scan number=499" "collision energy spread=15 eV" "retention time=4.586267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5484838750725831" "computed normalized entropy=0.7047453824450981" "computed mass accuracy=1.66076980390029" "computed mass error=-2.159679999920172E-4" "SPLASH=splash10-01q9-4900000000-fdc2065688e618f9b51f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CN=C(O)N=C1" "computed InChI=InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)" "isotope=M + 0" "retention time=1.837767" "collision energy spread=15 eV" "scan number=148" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1946102516835413" "computed normalized entropy=0.5436905558064591" "computed mass accuracy=8.546064024335552" "computed mass error=9.830639999961477E-4" "SPLASH=splash10-03xr-9500000000-05b85560b8be81ca694c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=139" "retention time=1.767017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6072616403002831" "computed normalized entropy=0.3773128715365389" "computed mass accuracy=7.388929008578592" "computed mass error=-0.0014191479999965395" "SPLASH=splash10-0002-0900000000-a8abc422bccd52adb6df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)N(C=C1CO)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=867" "retention time=7.316633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.800574409597945" "computed normalized entropy=0.5774923652947825" "computed mass accuracy=3.1418903511436787" "computed mass error=-8.611999999743603E-4" "SPLASH=splash10-006x-0900000000-846902e1064f37a2c876" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1NC(O)=NC=C1CO" "computed InChI=InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)" "isotope=M + 0" "retention time=6.555517" "collision energy spread=15 eV" "scan number=649" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2676339196876172" "computed normalized entropy=0.7074799611544695" "computed mass accuracy=3.536969434122458" "computed mass error=-5.024639999930969E-4" "SPLASH=splash10-0ff0-9200000000-a3c329fae49cfe7b5c2d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.16005" "scan number=744" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7007401451261983" "computed normalized entropy=0.6630696782291937" "computed mass accuracy=3.022478486127905" "computed mass error=-6.682439999678991E-4" "SPLASH=splash10-03di-0900000000-930017f15a6d29e2461d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(OC)=CC21" "computed InChI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)" "isotope=M + 0" "retention time=1.230933" "collision energy spread=15 eV" "scan number=93" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5389089796248687" "computed normalized entropy=0.49786083589790064" "computed mass accuracy=0.14939742214277313" "computed mass error=3.078800003208926E-5" "SPLASH=splash10-03di-0900000000-2c37faff41c49abc0276" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1" "computed InChI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" "isotope=M + 0" "scan number=62" "collision energy spread=15 eV" "retention time=0.9753667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8241768077136182" "computed normalized entropy=0.46167154891891427" "computed mass accuracy=2.4636648866921913" "computed mass error=-5.347359999916534E-4" "SPLASH=splash10-0uxr-0390000000-448dd4bc0ccf0ad440bf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O(C=1C=CC=2NC=C(C2C1)CCN)C" "computed InChI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" "isotope=M + 0" "retention time=4.7224" "collision energy spread=15 eV" "scan number=479" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.055447113687998" "computed normalized entropy=0.5368607035312487" "computed mass accuracy=2.558992535368013" "computed mass error=-4.890679999789427E-4" "SPLASH=splash10-05gi-0900000000-50f3b7849d98c64943c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(OC)=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=4.624817" "scan number=522" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.97185294613778" "computed normalized entropy=0.391102396631557" "computed mass accuracy=3.5508407538352578" "computed mass error=-9.767879999458273E-4" "SPLASH=splash10-0006-0900000000-ef07c33aaed3757c8f69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=2.48905" "collision energy spread=15 eV" "scan number=241" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8000639614895255" "computed normalized entropy=0.3336525871523329" "computed mass accuracy=1.3867451921299003" "computed mass error=3.814519999991717E-4" "SPLASH=splash10-0006-0900000000-707e8a7253ed87624722" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)CC2O)C" "computed InChI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-8(5)15)9-7(14)2-6(4-13)17-9/h3,6-7,9,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,9+/m0/s1" "isotope=M + 0" "retention time=2.602383" "scan number=245" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0803487131127345" "computed normalized entropy=0.3548499757224906" "computed mass accuracy=2.2523848503168993" "computed mass error=-5.475479999574873E-4" "SPLASH=splash10-004i-0900000000-85df88dda98f32084085" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.1712" "scan number=716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5873794737396336" "computed normalized entropy=0.2550956642283589" "computed mass accuracy=0.567901148385398" "computed mass error=-1.465799999778028E-4" "SPLASH=splash10-004i-0900000000-48ca42a5ce87bdbda966" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=184" "retention time=2.197483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8851551238770348" "computed normalized entropy=0.2823016286811214" "computed mass accuracy=2.1697629296309553" "computed mass error=-5.621679999876505E-4" "SPLASH=splash10-004i-1900000000-7828611fe318401bfcf1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O(C=1C=CC=2NC=C(C2C1)CCN)CCCCCCCCC" "computed InChI=InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3" "isotope=M + 0" "retention time=3.590533" "collision energy spread=15 eV" "scan number=375" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.863412414580041" "computed normalized entropy=0.42523986500568584" "computed mass accuracy=0.3641301766984789" "computed mass error=1.1041999999861218E-4" "SPLASH=splash10-01p9-0890000000-63f3344b569ce377ec61" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C(O)=CC2C=C1" "computed InChI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=106" "retention time=1.391967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7273045782509673" "computed normalized entropy=0.5765884333187683" "computed mass accuracy=5.112570293544734" "computed mass error=9.153279999907227E-4" "SPLASH=splash10-00gi-0900000000-48972774c36835068267" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=1NC=C2C=CC(N)=CC12" "computed InChI=InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)" "isotope=M + 0" "retention time=1.27535" "collision energy spread=15 eV" "scan number=93" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1105790274708562" "computed normalized entropy=0.6089843792672911" "computed mass accuracy=2.0379052888616807" "computed mass error=-2.732239999829744E-4" "SPLASH=splash10-001i-4900000000-03bdd026b249f7a1e2cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=NN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1" "isotope=M + 0" "scan number=476" "collision energy spread=15 eV" "retention time=4.3138" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9934583721021333" "computed normalized entropy=0.8657479709077956" "computed mass accuracy=9.504962726836975" "computed mass error=0.0023389280000287727" "SPLASH=splash10-03di-1920000000-1963d8646799c0669d48" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H" "isotope=M + 0" "retention time=1.159533" "collision energy spread=15 eV" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1849156663576648" "computed normalized entropy=0.48319721922592856" "computed mass accuracy=1.9667059577551684" "computed mass error=-4.7017999997933657E-4" "SPLASH=splash10-000i-1590000000-ad83695053fd4ab14924" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(C)CCC=C(C)C" "computed InChI=InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.97895" "scan number=774" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7160614182624118" "computed normalized entropy=0.325893595788247" "computed mass accuracy=51.820753759746154" "computed mass error=-0.006691131999986055" "SPLASH=splash10-03di-1900000000-84c0bd0d178ac76632bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1SC" "computed InChI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=106" "retention time=1.439667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4173235557624384" "computed normalized entropy=0.5260632224188093" "computed mass accuracy=6.027361176799147" "computed mass error=0.0010068080000280588" "SPLASH=splash10-014i-0900000000-33c0250048abb6fa0e82" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)C=2N=C(CNC2N1)C(O)C(O)C" "computed InChI=InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.916783" "scan number=821" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.635277392970005" "computed normalized entropy=0.7244577247809374" "computed mass accuracy=3.3954511358786417" "computed mass error=-8.152759999688897E-4" "SPLASH=splash10-014i-0900000000-69b3d940554864754607" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1N=C(O)C2=C(N1)N(C=[N+]2C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.082817" "scan number=842" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5870977176115068" "computed normalized entropy=0.19939204777737046" "computed mass accuracy=7.894727759693892" "computed mass error=0.002353547818700008" "SPLASH=splash10-014i-0900000000-c24d7f27c419b033790f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=CC2=CNN=C21" "computed InChI=InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)" "retention time=1.032717" "isotope=M + 0" "collision energy spread=15 eV" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8434829428273318" "computed normalized entropy=0.7677712615520793" "computed mass accuracy=8.244124598213578" "computed mass error=-0.0013524000000018077" "SPLASH=splash10-014i-0900000000-f2e1eba2c8518a7f371f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3)N" "computed InChI=InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)/t4-,5+,6?/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.96345" "scan number=568" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7255240677536838" "computed normalized entropy=0.2313906573540552" "computed mass accuracy=1.3804473183295807" "computed mass error=3.701040000123612E-4" "SPLASH=splash10-0udi-0900000000-3b56bd2445461371549a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12" "computed InChI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.011667" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7435506289735687" "computed normalized entropy=0.8147637651974846" "computed mass accuracy=4.802288952581608" "computed mass error=-0.001456200000006902" "SPLASH=splash10-00dr-0900000000-370132aa04471d1e32c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C" "computed InChI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.215633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.6980073153942867" "computed normalized entropy=0.8238598564879887" "computed mass accuracy=4.01622511498925" "computed mass error=0.001064880000001267" "SPLASH=splash10-000i-1910000000-beb149df46c7d200ecc7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1" "isotope=M + 0" "scan number=1277" "collision energy spread=15 eV" "retention time=9.571283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0365750996312144" "computed normalized entropy=0.40413082488969126" "computed mass accuracy=0.17092932615322876" "computed mass error=1.1046400004488532E-4" "SPLASH=splash10-0udj-0009007000-569fa750332197717fbd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2=CC=C(N=C(O)C)C=C2)C(O)C(O)C1O" "computed InChI=InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=970" "retention time=7.374467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0960673284468552" "computed normalized entropy=0.9976834773764092" "computed mass accuracy=3.329773460369375" "computed mass error=-0.0010925039999847286" "SPLASH=splash10-0xxr-3900000000-560c53f10968963e3a63" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(=NC=1C=CC=CC1)C" "computed InChI=InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.03045" "scan number=74" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0038694111282969" "computed normalized entropy=0.5158868263345295" "computed mass accuracy=5.070056953872794" "computed mass error=-6.899079999982405E-4" "SPLASH=splash10-0006-9000000000-e95de445e93356b68915" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ON=C(O)C" "computed InChI=InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=252" "retention time=2.7537" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6931471805599453" "computed normalized entropy=1.0" "computed mass accuracy=7.4225322513471" "computed mass error=-5.644000000017968E-4" "SPLASH=splash10-0006-9000000000-0a13bea96f153cf93e47" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=OC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "isotope=M + 0" "scan number=95" "collision energy spread=15 eV" "retention time=1.273767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9152107547469839" "computed normalized entropy=0.5577221581505949" "computed mass accuracy=0.029775643528364242" "computed mass error=-4.527999976744468E-6" "SPLASH=splash10-03dl-6900000000-8549eac80d980eb77955" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(OC(CC(=O)O)C[N+](C)(C)C)C" "computed InChI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.818217" "scan number=832" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9647071600075003" "computed normalized entropy=0.45366615896918777" "computed mass accuracy=5.947882674906702" "computed mass error=0.0012141038187678532" "SPLASH=splash10-000i-9100000000-07a6cf0db6d66099544a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C(=O)N(C(=O)C)C=2C=CC=CC12" "computed InChI=InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" "scan number=217" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.4037" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0109116923261803" "computed normalized entropy=0.5642005579921462" "computed mass accuracy=10.686112582907018" "computed mass error=0.0020309159999953863" "SPLASH=splash10-0udi-2900000000-ee4589e8b2427065382c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)" "isotope=M + 0" "retention time=1.635017" "collision energy spread=15 eV" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8489094168725654" "computed normalized entropy=0.24959134140509828" "computed mass accuracy=0.673882543073378" "computed mass error=1.307880000069872E-4" "SPLASH=splash10-0a4i-0900000000-b47f97af878d768f903f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC2=C(N=CNC12)N" "computed InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "isotope=M + 0" "scan number=471" "collision energy spread=15 eV" "retention time=4.467733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1887926847213115" "computed normalized entropy=0.39046934586241544" "computed mass accuracy=1.257959629898582" "computed mass error=-1.711599999794089E-4" "SPLASH=splash10-000i-1900000000-562107ee8a12603a0874" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=7.328683" "collision energy spread=15 eV" "scan number=901" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2551049537110184" "computed normalized entropy=0.5050913899796186" "computed mass accuracy=4.2287486092479885" "computed mass error=-0.0013957339999706164" "SPLASH=splash10-0019-0906000000-5d62a4f4c34b7019ed7f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1C(O)C(OC1CO)N2C=NC=3C(=NC=NC32)N" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=8.63255" "scan number=1068" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5620435341378367" "computed normalized entropy=0.19088306401138228" "computed mass accuracy=1.8375044172578159" "computed mass error=6.395820000193453E-4" "SPLASH=splash10-000i-0900000000-f4b0e7bd598d5445f35d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=436" "collision energy spread=15 eV" "retention time=4.719867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0423455057098574" "computed normalized entropy=0.30646427970624457" "computed mass accuracy=0.4844987334231816" "computed mass error=-1.2989599997581536E-4" "SPLASH=splash10-000i-0900000000-6ac5cffc65a07e32cf3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N(C)C" "computed InChI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" "isotope=M + 0" "retention time=8.545834" "collision energy spread=15 eV" "scan number=1159" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1874989350229863" "computed normalized entropy=0.5620760383219539" "computed mass accuracy=2.6984092606296453" "computed mass error=5.48184000024321E-4" "SPLASH=splash10-00di-9200000000-02dc8a72c5ddff2802c8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1" "computed InChI=InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=70" "retention time=0.99555" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.584686300571497" "computed normalized entropy=0.6312820675670552" "computed mass accuracy=7.568085885689268" "computed mass error=0.0022793720000322537" "SPLASH=splash10-0udi-0569000000-51802b057f368efc43eb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(N)NCCCCN" "computed InChI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)" "isotope=M + 0" "scan number=1007" "collision energy spread=15 eV" "retention time=8.483084" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2743583820071998" "computed normalized entropy=0.4968356892895534" "computed mass accuracy=8.559941431194083" "computed mass error=-0.0011224479999896175" "SPLASH=splash10-00di-9100000000-333ac3f96849fbeb1f38" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C" "computed InChI=InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.932633" "scan number=934" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2650472003702748" "computed normalized entropy=0.19119114078784943" "computed mass accuracy=4.148228893636289" "computed mass error=-6.682439999963208E-4" "SPLASH=splash10-0006-9000000000-8d6a984538d3c099b09f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)CC" "computed InChI=InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1" "isotope=M + 0" "retention time=7.347933" "collision energy spread=15 eV" "scan number=881" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8974691036894221" "computed normalized entropy=0.5576289068101405" "computed mass accuracy=2.5521306889860607" "computed mass error=-5.184359999645949E-4" "SPLASH=splash10-0006-9000000000-675622071570bf155dab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)CC(C)C" "computed InChI=InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)" "isotope=M + 0" "scan number=917" "collision energy spread=15 eV" "retention time=7.291783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0106710945404218" "computed normalized entropy=0.5640662778111897" "computed mass accuracy=2.5521306889860607" "computed mass error=-5.184359999645949E-4" "SPLASH=splash10-0006-9100000000-60b374393a4100ec7708" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=7.391217" "scan number=907" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9864217113066744" "computed normalized entropy=0.5069204823180328" "computed mass accuracy=5.120345342275833" "computed mass error=-9.683719999600271E-4" "SPLASH=splash10-0006-9000000000-0c63ed2ed3890d7eb039" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC" "computed InChI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=862" "retention time=7.060233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5950637242397951" "computed normalized entropy=0.725944785386277" "computed mass accuracy=8.54481601372562" "computed mass error=-0.002273719999948298" "SPLASH=splash10-0006-0920000000-670a221d14182098c108" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C" "computed InChI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" "isotope=M + 0" "retention time=5.292567" "scan number=600" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.374158399863816" "computed normalized entropy=0.4790640133864892" "computed mass accuracy=13.242977882647537" "computed mass error=0.0031804680000391272" "SPLASH=splash10-0002-1900000000-f369594de5ae04f160e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC(=NC=2C=C(OC)C(OC)=CC12)N(C)CCCN=C(O)C3OCCC3" "computed InChI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)" "isotope=M + 0" "scan number=491" "collision energy spread=15 eV" "retention time=4.3115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.207835311233908" "computed normalized entropy=0.4289145566214701" "computed mass accuracy=0.5629119215058596" "computed mass error=2.196559999561032E-4" "SPLASH=splash10-052o-1698000000-5d234e3bd6d921de96cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(O)C" "computed InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.94795" "scan number=1035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5285447100673957" "computed normalized entropy=0.3797294814228363" "computed mass accuracy=0.9923591642223035" "computed mass error=-1.1914799999601655E-4" "SPLASH=splash10-0abc-9000000000-ef4e8ee95174c3e2ce99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C=2C=3C=CC=CC3N(C2CCN1CC=4NC=NC4C)C" "computed InChI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.265767" "scan number=445" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.131334711324978" "computed normalized entropy=0.43384580453907556" "computed mass accuracy=0.5515872144331627" "computed mass error=1.6280400006962736E-4" "SPLASH=splash10-0udi-3490000000-430b3b15cf8a1196c7bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CCSC" "computed InChI=InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" "retention time=0.9197333" "isotope=M + 0" "scan number=62" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0960673284468552" "computed normalized entropy=0.9976834773764092" "computed mass accuracy=22.755609357656617" "computed mass error=-0.0033911159999888696" "SPLASH=splash10-0a6t-0900000000-b0da8c4553658565f63c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)(C)CC1=CN=CN1" "computed InChI=InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)" "scan number=1069" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.676084" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.676231835170506" "computed normalized entropy=0.5692873403153497" "computed mass accuracy=2.9243313506976905" "computed mass error=4.974080000010872E-4" "SPLASH=splash10-00di-4900000000-b9bcabf1fa5d6c76b4e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C" "computed InChI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9710833" "scan number=61" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.667847625141705" "computed normalized entropy=0.5928801039591298" "computed mass accuracy=14.68647488340209" "computed mass error=0.003629564000021901" "SPLASH=splash10-00di-0900000000-30ed3d03f0e56748fd28" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4" "computed InChI=InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=91" "retention time=1.244267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9720052703645454" "computed normalized entropy=0.34059047250042646" "computed mass accuracy=1.1320438512923774" "computed mass error=3.499040000178866E-4" "SPLASH=splash10-0a4i-0079000000-1d56c2f9bb807cfdb56e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C1C=2C=CC=CC2N=C(S)N1CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3" "computed InChI=InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.8125" "scan number=265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8671411801544404" "computed normalized entropy=0.3979967435856086" "computed mass accuracy=3.5128826760038008" "computed mass error=0.0014478360000680368" "SPLASH=splash10-0a4i-0290100000-52bed9a92eb8d4246d90" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C(Cl)=C1)N2N=C(C(O)=NN3CCCCC3)C(=C2C=4C=CC(I)=CC4)C" "computed InChI=InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)" "retention time=0.9668667" "isotope=M + 0" "collision energy spread=15 eV" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8950104500959166" "computed normalized entropy=0.3681422988663447" "computed mass accuracy=0.5236777655133894" "computed mass error=-2.906519999896773E-4" "SPLASH=splash10-0zfr-1000960000-e673a168a988f0534b88" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC12CC3CC(CC(C3)C1)C2" "computed InChI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=541" "retention time=4.73195" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1439888698490681" "computed normalized entropy=0.31681386769918046" "computed mass accuracy=1.8110844328528872" "computed mass error=-2.755439999759801E-4" "SPLASH=splash10-000i-0900000000-ad405b8d437eac203c36" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N" "computed InChI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" "isotope=M + 0" "scan number=603" "collision energy spread=15 eV" "retention time=5.257683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.005551040524711" "computed normalized entropy=0.4563828070219654" "computed mass accuracy=0.7022494620625028" "computed mass error=-1.615559999947891E-4" "SPLASH=splash10-00di-2900000000-54600126eaa3e48099b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC(I)=C(OCCN(CC)CC)C(I)=C1)C=2C=3C=CC=CC3OC2CCCC" "computed InChI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=160" "retention time=1.939033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.380798005541969" "computed normalized entropy=0.4630404108279264" "computed mass accuracy=0.5173309714007521" "computed mass error=3.3421199998429074E-4" "SPLASH=splash10-0f6t-6400009000-9d2f40a4d8750d76a791" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(C1=CC(C(O)=NCC2N(CC)CCC2)=C(OC)C=C1N)CC" "computed InChI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.872267" "scan number=265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.098084786808185" "computed normalized entropy=0.4104244520276328" "computed mass accuracy=4.0430384054612825" "computed mass error=0.001496655999972063" "SPLASH=splash10-01vo-0795000000-f7b9e20b0599e6932110" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=2C(=O)C3=CC(=CC=C3OC2N=C1N)C(C)C" "computed InChI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=176" "retention time=2.00595" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2531405409406706" "computed normalized entropy=0.5085158432930164" "computed mass accuracy=5.239217637198943" "computed mass error=0.0015670720000002802" "SPLASH=splash10-000t-0090000000-7e6dac123edba1e6e4d2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C" "computed InChI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=455" "retention time=4.26395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.103985787322414" "computed normalized entropy=0.605778221665779" "computed mass accuracy=0.4291311571789484" "computed mass error=-1.7557999996142826E-4" "SPLASH=splash10-052r-0191000000-b33b16f86dea1629eb5e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC(C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.35005" "scan number=428" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8352883842209882" "computed normalized entropy=0.17477857297995023" "computed mass accuracy=5.696925971480601" "computed mass error=-7.754159999819876E-4" "SPLASH=splash10-0006-9000000000-7a375fff92dd7a3d99fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC)OC(OC=1C=2C=CC=CC2S(=O)(=O)N(C1C(O)=NC3=NC=CC=C3)C)C" "computed InChI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=63" "retention time=0.9535834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.866717267919369" "computed normalized entropy=0.5908283980082902" "computed mass accuracy=1.7785821322753281" "computed mass error=-7.97012000077757E-4" "SPLASH=splash10-007k-3905000000-2e6348587ce2ed38b6db" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C3N=C(O)CN3CC2C1Cl" "computed InChI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)" "isotope=M + 0" "scan number=160" "collision energy spread=15 eV" "retention time=1.926433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7651440075332547" "computed normalized entropy=0.48883526300952784" "computed mass accuracy=3.542105460448842" "computed mass error=9.067959999811137E-4" "SPLASH=splash10-002b-0950000000-910ed53c3769c167d46a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)CN2N=CN=C2)(C)C" "computed InChI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9843166" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.405995255487111" "computed normalized entropy=0.47465786676995403" "computed mass accuracy=3.3259147784446967" "computed mass error=9.78391999979067E-4" "SPLASH=splash10-004i-0290000000-d2f7d960b7f11f86db83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C" "computed InChI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" "isotope=M + 0" "retention time=4.39905" "collision energy spread=15 eV" "scan number=405" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6608876040723883" "computed normalized entropy=0.5746276753275884" "computed mass accuracy=13.198244583431672" "computed mass error=0.0038438000000269312" "SPLASH=splash10-001c-7190000000-86f2fc7730fb02120296" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1C" "computed InChI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" "isotope=M + 0" "retention time=9.1285" "collision energy spread=15 eV" "scan number=1221" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0856731757391334" "computed normalized entropy=0.7361511197575913" "computed mass accuracy=1.5909598935557399" "computed mass error=3.836280000371062E-4" "SPLASH=splash10-052f-1960000000-184256cca53668c684b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=CC=C(C=C1O)CCN=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=72" "retention time=1.048217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5394536633718436" "computed normalized entropy=0.7262829033627956" "computed mass accuracy=3.1337128930435085" "computed mass error=0.0013798280000401064" "SPLASH=splash10-000i-0910000000-572540e5e575aafcd47b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1N(C(=O)C(NS(=O)(=O)C=2C=CC=C3C2NCC(C)C3)CCCNC(=N)N)CCC(C)C1" "computed InChI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=569" "retention time=5.139266" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0457770571576464" "computed normalized entropy=0.37105350433351353" "computed mass accuracy=0.46096419798218" "computed mass error=2.347479999684765E-4" "SPLASH=splash10-053r-0119060000-03b54652de8688b39f2d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N" "computed InChI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1104" "retention time=9.078116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5467971303634687" "computed normalized entropy=0.6224769572311433" "computed mass accuracy=1.4372422819016215" "computed mass error=-2.516879999916455E-4" "SPLASH=splash10-00di-9300000000-fd10694eae00480d73ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=ClC1=CC=CC(=C1Cl)N2CCN(CC2)CCCCOC=3C=CC4=C(N=C(O)CC4)C3" "computed InChI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)" "isotope=M + 0" "retention time=3.382483" "collision energy spread=15 eV" "scan number=342" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9898146825613845" "computed normalized entropy=0.4020834970050101" "computed mass accuracy=0.20425057918201567" "computed mass error=9.153600001354789E-5" "SPLASH=splash10-000b-0390800000-99cdea10530527e6f7e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(O)=C1O)C(O)CO" "computed InChI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" "isotope=M + 0" "scan number=99" "collision energy spread=15 eV" "retention time=1.43575" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.102178945102051" "computed normalized entropy=0.819579123067959" "computed mass accuracy=87.18218314343592" "computed mass error=0.015436024000024418" "SPLASH=splash10-004i-1900000000-f13737913a5085cf5cef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC(N)C(O)=NC(C(=O)O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=976" "retention time=7.772917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.203734039097292" "computed normalized entropy=0.6479288885081799" "computed mass accuracy=3.193072661566892" "computed mass error=-8.976119999601906E-4" "SPLASH=splash10-00xr-0920000000-bddd8e84fe603c301ee9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC(=N)O" "computed InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "scan number=1046" "retention time=8.332483" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4591765528293437" "computed normalized entropy=0.7017155921827822" "computed mass accuracy=0.511916741714374" "computed mass error=-6.811599999423379E-5" "SPLASH=splash10-00dl-9000000000-1f945e9d264b5b32bb6f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C(=O)O" "computed InChI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "retention time=8.812767" "scan number=911" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.592417478492905" "computed normalized entropy=0.5230434365540935" "computed mass accuracy=1.6136073705899838" "computed mass error=2.1629599999073434E-4" "SPLASH=splash10-00di-9000000000-36ab1eb2a4a369f70433" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=CC1C)C(C=2C=CC=CC2)CCNC" "computed InChI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.527833" "scan number=250" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9670251229155181" "computed normalized entropy=0.2571054698420904" "computed mass accuracy=4.722271234567786" "computed mass error=0.0012097079999762173" "SPLASH=splash10-0006-9000000000-363acaa7ae48d0c64f77" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=C(Cl)C=C(C(O)=NC3CN4CCC3CC4)C2OC1)C" "computed InChI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.556283" "scan number=449" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9012848190063418" "computed normalized entropy=0.3799570784257462" "computed mass accuracy=0.013766449093315135" "computed mass error=4.820000015115511E-6" "SPLASH=splash10-0udi-1229000000-4a7bff7f79567406843a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C(=NN1C3CCN(C)CCC3)CC4=CC=C(Cl)C=C4" "computed InChI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" "isotope=M + 0" "scan number=285" "collision energy spread=15 eV" "retention time=2.94775" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.222733882104984" "computed normalized entropy=0.43796211972743576" "computed mass accuracy=0.6962072680469923" "computed mass error=-2.6606799997352937E-4" "SPLASH=splash10-001i-1449000000-b2cdd27e6c81c5b8bbaa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)C(=O)NCCC(=O)O)C=CC1=O" "computed InChI=InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=529" "retention time=4.645317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3744469241606558" "computed normalized entropy=0.4081752817560365" "computed mass accuracy=0.6668461304965682" "computed mass error=2.3879999997689083E-4" "SPLASH=splash10-0uxr-0090000000-48fa6f68ee2f6ad5d425" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32Cl)C" "computed InChI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=92" "retention time=1.2626" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.230808818128075" "computed normalized entropy=0.8121355339087437" "computed mass accuracy=1.15424554731437" "computed mass error=4.72291999983554E-4" "SPLASH=splash10-000f-0694000000-3b030702a022950aa43d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCN(CC)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2" "computed InChI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3" "isotope=M + 0" "retention time=2.258983" "collision energy spread=15 eV" "scan number=202" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.779963528557824" "computed normalized entropy=0.5185249082932546" "computed mass accuracy=1.4635980488426488" "computed mass error=4.8033999996732746E-4" "SPLASH=splash10-0gb9-1912000000-b30463c601e36b04d9fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN1C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)CCC=3C=CC=CC31" "computed InChI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=101" "retention time=1.356933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6880560824005473" "computed normalized entropy=0.4645073007611726" "computed mass accuracy=1.8861455773424003" "computed mass error=8.020040000360495E-4" "SPLASH=splash10-0ufu-0907300000-4542e3b509ea99a54e3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC2CN(CC=3C=CC=CC3)CCC2)C1C=4C=CC=C(C4)N(=O)=O)C)C" "computed InChI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=115" "retention time=1.519833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5880750633797676" "computed normalized entropy=0.45321918229672553" "computed mass accuracy=0.47071205734349325" "computed mass error=2.3828799993452776E-4" "SPLASH=splash10-0603-1914030000-3ea8fdd5e31d400087a2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=CC1CC=2C=CC=CC2)CC(N3CCCCC3)C" "computed InChI=InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=181" "retention time=2.069067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.399374160627163" "computed normalized entropy=0.46991770141137273" "computed mass accuracy=1.7422827964975593" "computed mass error=-5.404839999982869E-4" "SPLASH=splash10-03fr-4906000000-3e43aa5e64f41e03a315" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.180767" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.491836379232921" "computed normalized entropy=0.7174216487123608" "computed mass accuracy=1.1456997752997398" "computed mass error=-1.398440000031087E-4" "SPLASH=splash10-004l-9200000000-6abd68762e54b6e180b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" "retention time=1.0795" "isotope=M + 0" "scan number=75" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6997782367479326" "computed normalized entropy=0.63696560102773" "computed mass accuracy=6.0511943616273625" "computed mass error=7.445679999875665E-4" "SPLASH=splash10-004i-9000000000-0985e277e231f1d47071" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N1=CSC=2C=CC=CC12" "computed InChI=InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" "isotope=M + 0" "scan number=68" "collision energy spread=15 eV" "retention time=1.0066" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4632102415825736" "computed normalized entropy=0.24800605059579453" "computed mass accuracy=2.544897412993884" "computed mass error=-3.461599999923237E-4" "SPLASH=splash10-000i-1900000000-88f6941dba0140741d16" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1C(=O)O)C=3C=CC=CC3" "computed InChI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=346" "retention time=3.626933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.011287881041144" "computed normalized entropy=0.34593098143082057" "computed mass accuracy=2.1228147996519686" "computed mass error=6.159120000006624E-4" "SPLASH=splash10-014i-0930000000-45790e61d5a03deb3e1e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=C=1C=CC(=CC1)CN(C)C(C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1" "isotope=M + 0" "scan number=164" "collision energy spread=15 eV" "retention time=2.008717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6250916804502626" "computed normalized entropy=0.34918468533907" "computed mass accuracy=7.595780603124362" "computed mass error=0.0018243280000262985" "SPLASH=splash10-0006-9220000000-2ab1a604935137165dda" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC=1C=CC=CC1)C" "computed InChI=InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=893" "retention time=8.35875" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1411340946466195" "computed normalized entropy=0.5530929777641465" "computed mass accuracy=24.122743730210036" "computed mass error=0.0036444400000164023" "SPLASH=splash10-000i-9000000000-d34f1ea4f8487e76cd32" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C(O)C(N)CC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=621" "retention time=5.6496" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9417630382301927" "computed normalized entropy=0.4867813497280441" "computed mass accuracy=0.37761699456539244" "computed mass error=1.1675199999672259E-4" "SPLASH=splash10-00di-0900000000-90e9463ff896e051077b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C)C" "computed InChI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.549984" "scan number=435" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4657807064337447" "computed normalized entropy=0.9107407593107524" "computed mass accuracy=21.24599404739425" "computed mass error=0.0025298200000065663" "SPLASH=splash10-0gb9-1900000000-0af8f279de183be83fd1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C([O-])C[N+](C)(C)C" "computed InChI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.848017" "scan number=876" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.562015944761706" "computed normalized entropy=0.34222103118285147" "computed mass accuracy=4.696521255328104" "computed mass error=-5.54592000000298E-4" "SPLASH=splash10-0aor-9400000000-45930e263248041a3540" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(COC1=CC=C(C=C1)CCOCC2CC2)CNC(C)C" "computed InChI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=295" "retention time=3.230083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8116776774094583" "computed normalized entropy=0.5872966113515576" "computed mass accuracy=3.5046432275084336" "computed mass error=0.0010802119999766546" "SPLASH=splash10-0a4i-4719000000-c16feee33e247b98d89f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C(N=C(O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2)C=C1C(F)(F)F" "computed InChI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.9855667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4143834250457785" "computed normalized entropy=0.9716193665672558" "computed mass accuracy=1.4308842903747006" "computed mass error=-6.168080000179543E-4" "SPLASH=splash10-02wr-0955700000-11e04cf7044e0290a38f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=CC1CC=2C=CC=CC2)CCCCNC" "computed InChI=InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=247" "retention time=2.570583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.676050385794253" "computed normalized entropy=0.5415305594655381" "computed mass accuracy=1.331099806998445" "computed mass error=3.5964400001375907E-4" "SPLASH=splash10-000f-9420000000-f4cee4e552abdeefc746" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CN(C1)C(C=2C=CC=CC2)C=3C=CC(=CC3)C=4C=CC=CC4" "computed InChI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H" "isotope=M + 0" "retention time=1.2137" "collision energy spread=15 eV" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3361270621466748" "computed normalized entropy=0.4489093121167622" "computed mass accuracy=6.187966044176643" "computed mass error=0.0019254240000350364" "SPLASH=splash10-0006-0290000000-53e5e404fbd92f27bf24" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=1C(N=C(C=C2N=C(O)C(C=C)=C2C)C1C)=CC=3NC(C=C4N=C(O)C(=C4C=C)C)=C(C3CCC(=O)O)C" "computed InChI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.35005" "scan number=194" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1664638574285044" "computed normalized entropy=0.2774195317034762" "computed mass accuracy=0.8757890637436978" "computed mass error=-5.108080000582049E-4" "SPLASH=splash10-001i-0020090000-8e643727dd048f3d603a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C(=O)CC2(C1)CCCC2)CCNCC3OC=4C=CC=CC4OC3" "computed InChI=InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=162" "retention time=1.920517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0316313219133995" "computed normalized entropy=0.39513112820149343" "computed mass accuracy=5.753608171116279" "computed mass error=0.002066688000013528" "SPLASH=splash10-052f-0901000000-690e34fbb7139edb5c1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21" "computed InChI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.798" "scan number=227" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.632414877997785" "computed normalized entropy=0.7817593139740142" "computed mass accuracy=9.5448301073937" "computed mass error=-0.002339371999994455" "SPLASH=splash10-00b9-2940000000-75256b04f8a4498e94d3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C" "computed InChI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" "isotope=M + 0" "scan number=320" "collision energy spread=15 eV" "retention time=3.39565" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.540446247066126" "computed normalized entropy=0.5363893161882398" "computed mass accuracy=3.4194137515955894" "computed mass error=0.00111552800001391" "SPLASH=splash10-016r-4903000000-f76e9cdf91d91744b0da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)NC(=N)O" "computed InChI=InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)" "scan number=249" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.789117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7779263821113704" "computed normalized entropy=0.7080991084256674" "computed mass accuracy=1.4186087637645775" "computed mass error=1.475999999911437E-4" "SPLASH=splash10-0006-9000000000-713ec1790dfd61e030a0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=BrC=1C=CC=2N=C(O)CN=C(C=3N=CC=CC3)C2C1" "computed InChI=InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.202433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.481932020825628" "computed normalized entropy=0.6980841194450852" "computed mass accuracy=4.746566163506114" "computed mass error=0.0014999600000464852" "SPLASH=splash10-014i-0489000000-c01d68ad3b2043b4bdd9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25" "computed InChI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1" "isotope=M + 0" "scan number=469" "collision energy spread=15 eV" "retention time=4.499084" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4682919082026806" "computed normalized entropy=0.293822200812114" "computed mass accuracy=14.338705604420594" "computed mass error=0.005666688000019349" "SPLASH=splash10-0002-0009000000-9241128c569fb0c53cbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C(OC)=CC(OC)=CC1OC)CCCN2CCCC2" "computed InChI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3" "isotope=M + 0" "scan number=220" "collision energy spread=15 eV" "retention time=2.435983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2218659933322567" "computed normalized entropy=0.5379673985285763" "computed mass accuracy=0.7601917546138999" "computed mass error=-2.3427999997238658E-4" "SPLASH=splash10-000e-1940000000-7a0bdaf6ddbb5322754f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C" "computed InChI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" "retention time=2.343483" "isotope=M + 0" "collision energy spread=15 eV" "scan number=225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.232396726915601" "computed normalized entropy=0.47401686187160086" "computed mass accuracy=1.7996513343742238" "computed mass error=4.3212400001380047E-4" "SPLASH=splash10-00lr-0900000000-0072edf751facae59a4b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CCC" "computed InChI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=391" "retention time=3.729733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4866948360907637" "computed normalized entropy=0.7149490891144584" "computed mass accuracy=0.47379161301258077" "computed mass error=-6.921199999965211E-5" "SPLASH=splash10-0006-9000000000-d179a347fc0b919fbbbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=143" "retention time=1.9422" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3291843203163864" "computed normalized entropy=0.59239257736425" "computed mass accuracy=8.645426622609827" "computed mass error=0.0015652639999927942" "SPLASH=splash10-014i-1900000000-60d02eb3f6a4662ee816" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C2=C(N=CN2C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=81" "retention time=1.1696" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.897700026076782" "computed normalized entropy=0.4928902012052501" "computed mass accuracy=10.499990517234032" "computed mass error=0.0020484400000100322" "SPLASH=splash10-000b-1900000000-49080df6fdf5cd09b5ea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=1C=CSC1C2=CNC=3C=CC=CC32" "computed InChI=InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=38" "retention time=1.052533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0796471144455455" "computed normalized entropy=0.2788920315435498" "computed mass accuracy=1.4685860774747144" "computed mass error=-2.9525599998692087E-4" "SPLASH=splash10-0udi-0190000000-0eb087c7083f97cb97b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCONC(=N)N" "computed InChI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.048683" "scan number=1030" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6764530857182698" "computed normalized entropy=0.7280743242971237" "computed mass accuracy=1.0375926604228831" "computed mass error=1.8375600001263592E-4" "SPLASH=splash10-004i-9300000000-960e30d77ffc4ce5af4e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C" "computed InChI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.005733" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6070875678154706" "computed normalized entropy=0.36174065327942617" "computed mass accuracy=4.997506596137856" "computed mass error=0.001530276000039521" "SPLASH=splash10-000i-0900000000-dd3f87a4a18b96aa4c98" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)N1C=2C=CC=CC2C=CC=3C=CC=CC31" "computed InChI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1137" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1851871115498387" "computed normalized entropy=0.46399258909963575" "computed mass accuracy=0.586262205084811" "computed mass error=-1.3900399997623936E-4" "SPLASH=splash10-0006-0900000000-bd2c174df389550c5f15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC(C(=O)O)C)C" "computed InChI=InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)" "retention time=1.10555" "isotope=M + 0" "scan number=77" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2439859613526416" "computed normalized entropy=0.43907246306120695" "computed mass accuracy=42.74528262094146" "computed mass error=-0.010134991999990461" "SPLASH=splash10-0006-0900000000-c13ed08c329188bb0516" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "computed InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.401866" "scan number=827" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1881991724795267" "computed normalized entropy=0.5892437613097119" "computed mass accuracy=1.0445845255735735" "computed mass error=-1.6933999998514082E-4" "SPLASH=splash10-0ik9-8900000000-a5c6405513f55eac85e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1" "computed InChI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.177134" "scan number=1044" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3514369471548118" "computed normalized entropy=0.4874278454335918" "computed mass accuracy=1.028962975225373" "computed mass error=2.3369200005163293E-4" "SPLASH=splash10-03di-0900000000-0ba6781d2809efba1c8f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC" "computed InChI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.364917" "scan number=332" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.993559610295871" "computed normalized entropy=0.5835514064999939" "computed mass accuracy=1.3916798523175995" "computed mass error=5.666879999921548E-4" "SPLASH=splash10-05gi-0590400000-7ee276c1ff478b1374db" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=323" "retention time=4.113717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8808757609857367" "computed normalized entropy=0.4001454350652638" "computed mass accuracy=17.913110813282703" "computed mass error=-0.005214167999952224" "SPLASH=splash10-01q9-1900000000-5217a3d0834931b03110" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ClC=1N=C(NC2CCCC2)C=3N=CN(C3N1)C4OC(CO)C(O)C4O" "computed InChI=InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1" "isotope=M + 0" "retention time=1.510983" "collision energy spread=15 eV" "scan number=115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6011763870639129" "computed normalized entropy=0.37085831968914046" "computed mass accuracy=3.668477489964529" "computed mass error=-0.0013577999999938584" "SPLASH=splash10-0079-0393000000-54a3f5f325391f477744" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(Cl)CSC2N1C(=O)C2N=C(O)C(N)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=872" "retention time=6.849983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.345390701472627" "computed normalized entropy=0.8887229069080345" "computed mass accuracy=9.321210118740803" "computed mass error=-0.003430607999973745" "SPLASH=splash10-0ab9-0900000000-f0428417fa04d39646c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NO)C3=CSC(=N)N3" "computed InChI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=790" "retention time=6.618217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.665852517617931" "computed normalized entropy=0.7559784369773435" "computed mass accuracy=0.9759452703837235" "computed mass error=-3.8651599993499985E-4" "SPLASH=splash10-004i-0940000000-c4b034baceaaa2a19da0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NOCC(=O)O)C3=CSC(=N)N3" "computed InChI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.454933" "scan number=892" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.391903117090343" "computed normalized entropy=0.7365424034513877" "computed mass accuracy=0.8056853876156161" "computed mass error=-3.6582000001317283E-4" "SPLASH=splash10-01ti-0981000000-10c4b140572b4e2d3d27" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(OC(=O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N)N3)C)OC(C)C" "computed InChI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13+/t10?,14-,18-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=78" "retention time=1.118333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.352206780283098" "computed normalized entropy=0.5726284726437688" "computed mass accuracy=3.2331943164033827" "computed mass error=0.0018045559999109173" "SPLASH=splash10-03di-0796810000-d74f8028f771ef3da3ec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC1=C(N=C(C(=C1C=2C=CC(F)=CC2)COC)C(C)C)C(C)C" "computed InChI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.195483" "scan number=84" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2736985079918774" "computed normalized entropy=0.43246799989382145" "computed mass accuracy=1.7872713581004307" "computed mass error=8.225920000199949E-4" "SPLASH=splash10-08fr-0004900000-25be7596ebb1c888f453" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=CC=C(OC(=O)C2CCC(CN)CC2)C=C1" "computed InChI=InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)" "isotope=M + 0" "scan number=566" "collision energy spread=15 eV" "retention time=5.013083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8941413228302533" "computed normalized entropy=0.41311990360713885" "computed mass accuracy=1.0313998449610917" "computed mass error=3.1578399995169093E-4" "SPLASH=splash10-0002-9200000000-c5a8dc891b7a782e7fa6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=957" "retention time=7.931667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.31680235949193464" "computed normalized entropy=0.19684037330325183" "computed mass accuracy=2.570818099804566" "computed mass error=8.89646000018729E-4" "SPLASH=splash10-0udi-0900000000-18f845d9ae2e10d6b885" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=FC(F)(F)C=1C=CC2=C(N=C(C3=CC=CN23)N4CCN(C)CC4)C1" "computed InChI=InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3" "isotope=M + 0" "retention time=2.333783" "collision energy spread=15 eV" "scan number=206" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7645900863348065" "computed normalized entropy=0.46278510129313283" "computed mass accuracy=0.9166232778802634" "computed mass error=-3.0720400002337556E-4" "SPLASH=splash10-004r-1094000000-83b34ce0418fb32326e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2NC(=N)N3N=C(N=C3C2C1)C=4OC=CC4" "computed InChI=InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=74" "retention time=1.066067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.971295075082209" "computed normalized entropy=0.44733847664700077" "computed mass accuracy=7.293955520682563" "computed mass error=0.00208644400004232" "SPLASH=splash10-000i-0390000000-5698aa2e9a4c3ebfe782" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CC(=C)C)CCC347)C2" "computed InChI=InChI=1S/C26H26N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,20,24,27,29-30H,1,9-13H2,2H3/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=314" "retention time=3.21215" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.030827824007653" "computed normalized entropy=0.5355309387787964" "computed mass accuracy=2.453493564184472" "computed mass error=-0.0010186919999455313" "SPLASH=splash10-00kb-2039300000-30f11a00f3f7e1ca9ebd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=NC(=NC)CN(O)C(C=3C=CC=CC3)=C2C1" "computed InChI=InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/b18-15-" "retention time=1.2546" "isotope=M + 0" "collision energy spread=15 eV" "scan number=92" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.229916460783582" "computed normalized entropy=0.49804527851752844" "computed mass accuracy=0.9472221841764513" "computed mass error=2.842519999717297E-4" "SPLASH=splash10-001i-0090000000-2e52de3743c858ded7ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1" "computed InChI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=826" "retention time=6.67945" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0226863820788363" "computed normalized entropy=0.8435257390195939" "computed mass accuracy=2.698260271481337" "computed mass error=-9.581559999674027E-4" "SPLASH=splash10-08fr-0914000000-6d822ef23722d377d866" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=ClC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C" "computed InChI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.6666" "scan number=265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.340348644538835" "computed normalized entropy=0.4232532161095374" "computed mass accuracy=7.0791679221326165" "computed mass error=0.001947712000003321" "SPLASH=splash10-001i-0490000000-9ce110117da6151ff011" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C1CC1(C)C)=CCCCCSCC(N)C(=O)O" "computed InChI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.317333" "scan number=935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.423078512753547" "computed normalized entropy=0.6365362096758274" "computed mass accuracy=2.731528310808327" "computed mass error=9.810679999873173E-4" "SPLASH=splash10-0002-9340000000-19c349c96c81f8fa974e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C=CC=CC1SCCCN(C)C)C=CC=2C=CC=CC2" "computed InChI=InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=255" "retention time=2.740283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2698483153934648" "computed normalized entropy=0.4348072030816805" "computed mass accuracy=8.176580072960139" "computed mass error=0.002789612000071884" "SPLASH=splash10-001i-0912000000-0e34f9790ee3f5068f3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(OCCCN2CCC(N=C(O)C3=CC(Cl)=C(N)C=C3OC)C(OC)C2)C=C1" "computed InChI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=241" "retention time=2.459183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.186835870067238" "computed normalized entropy=0.42531679602053063" "computed mass accuracy=1.3692022797168524" "computed mass error=-6.383080000205155E-4" "SPLASH=splash10-001i-0940500000-7a2a53423c38d3cc62d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C" "computed InChI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=200" "retention time=2.296817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.240736086150981" "computed normalized entropy=0.5747662706954051" "computed mass accuracy=3.4827331487627213" "computed mass error=0.0011324879999961013" "SPLASH=splash10-0bvi-0793000000-89f0b20ce9e60f5564b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)O" "computed InChI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" "isotope=M + 0" "scan number=1014" "collision energy spread=15 eV" "retention time=8.419683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.343340943371486" "computed normalized entropy=0.496054667976513" "computed mass accuracy=3.789138472200939" "computed mass error=-6.672759999730715E-4" "SPLASH=splash10-00di-9600000000-1f92b7bc20b5a374f95c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.043333" "scan number=171" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3420531753252174" "computed normalized entropy=0.3805774157114289" "computed mass accuracy=1.2482097944396007" "computed mass error=3.5707600000023376E-4" "SPLASH=splash10-00di-0900000000-8027496e3ad35fdb99b2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C" "computed InChI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.1971" "scan number=314" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7113840597419596" "computed normalized entropy=0.4570586639741316" "computed mass accuracy=6.85745541050855" "computed mass error=0.005132731999992757" "SPLASH=splash10-0a4l-1900070300-a263dd080d0e3d608dac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)CNC(=N)SCCCC2=CN=CN2" "computed InChI=InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)" "scan number=675" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.8894" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.158708694251812" "computed normalized entropy=0.2878527848681458" "computed mass accuracy=4.137164391148669" "computed mass error=0.0012787760000492199" "SPLASH=splash10-0a4i-0900000000-19d4ad29a7799a40586a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)NC2=CC3=NC=4C=CC=CC4N(C5=CC=C(Cl)C=C5)C3=CC2=NC(C)C" "computed InChI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24-" "isotope=M + 0" "retention time=1.844" "collision energy spread=15 eV" "scan number=151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5035842525928824" "computed normalized entropy=0.2892344159378623" "computed mass accuracy=2.1729069740218483" "computed mass error=-0.0010280639999677987" "SPLASH=splash10-00di-0000900000-8d6c3a8758def4d0f643" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C" "computed InChI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=181" "retention time=2.19415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1741028258700394" "computed normalized entropy=0.4880856119366015" "computed mass accuracy=0.16631436135684882" "computed mass error=-5.241600001681945E-5" "SPLASH=splash10-05n0-9032000000-00235d4af23f209349f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=ClC1=CC=CC(Cl)=C1NC2=NCCN2" "computed InChI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.985717" "scan number=282" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.950390869845798" "computed normalized entropy=0.413349864659493" "computed mass accuracy=2.9186006931059034" "computed mass error=6.713520000118933E-4" "SPLASH=splash10-001i-3290000000-7bcee3a24a1e725a000f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1C(=O)OCC)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.11755" "scan number=175" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9705865742317807" "computed normalized entropy=0.2678316713351044" "computed mass accuracy=4.764047062642402" "computed mass error=0.0015157839999915268" "SPLASH=splash10-0002-0903000000-7b6fc177150604b17d85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1C(=O)OC)C=3C=CC=CC3" "computed InChI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1" "isotope=M + 0" "retention time=2.2047" "collision energy spread=15 eV" "scan number=184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0989464790433434" "computed normalized entropy=0.3233008225791654" "computed mass accuracy=0.44106574884350724" "computed mass error=-1.3415199998689786E-4" "SPLASH=splash10-001i-1903000000-38b6980f772cb587a0bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=CC=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=72" "retention time=1.031983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.818945933988994" "computed normalized entropy=0.7321656792422576" "computed mass accuracy=1.5087954429703316" "computed mass error=-2.7017999997269726E-4" "SPLASH=splash10-00kb-2900000000-ece51c5eed346a5629f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1" "computed InChI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" "retention time=3.751617" "isotope=M + 0" "scan number=384" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7446350743367209" "computed normalized entropy=0.2313338925918991" "computed mass accuracy=3.9059284020514085" "computed mass error=9.847240000340207E-4" "SPLASH=splash10-000i-0900000000-6f2a1d335cff7971e0a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C4CCC(C(=O)CO)C4(C)CC(O)C3C2(C)CC1" "computed InChI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.158817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.8414983448894096" "computed normalized entropy=0.8052299926071244" "computed mass accuracy=4.937916050701077" "computed mass error=0.0017145600000390004" "SPLASH=splash10-0092-1956000000-53aae5bd5237591ff752" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "scan number=89" "retention time=1.215" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.696583664550187" "computed normalized entropy=0.7257096478670493" "computed mass accuracy=4.291232757313042" "computed mass error=0.001550004000023364" "SPLASH=splash10-03di-0956000000-879917a53cd508214fa5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.147817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.484630662021959" "computed normalized entropy=0.7241265929746954" "computed mass accuracy=4.649918366674296" "computed mass error=0.001614560000007259" "SPLASH=splash10-052b-3934000000-0bd9aa80435447ed22e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2C)C" "computed InChI=InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=98" "retention time=1.347417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.993753057482452" "computed normalized entropy=0.5593857278757854" "computed mass accuracy=0.8526597398312168" "computed mass error=3.1565599994110016E-4" "SPLASH=splash10-00xu-0916000000-f2762bd109524b6f6237" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1N(C)C(C=2C=NC=CC2)CC1" "computed InChI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.472083" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9987013598371086" "computed normalized entropy=0.3448380685256594" "computed mass accuracy=2.0383438753125995" "computed mass error=3.609960000119372E-4" "SPLASH=splash10-0059-9800000000-8ae4e55e7516f2bbc178" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C1OC=2C=CC=CC2C=C1" "computed InChI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" "isotope=M + 0" "retention time=0.97645" "collision energy spread=15 eV" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0986122886681096" "computed normalized entropy=0.9999999999999998" "computed mass accuracy=0.37697559901898287" "computed mass error=-5.543199998214732E-5" "SPLASH=splash10-004q-9400000000-86bc9a357dcc5819e111" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=C1N=C(O)CN1C" "computed InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "scan number=430" "isotope=M + 0" "retention time=4.659867" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.905485008105714" "computed normalized entropy=0.29741446372219904" "computed mass accuracy=4.489969465102417" "computed mass error=5.121559999849978E-4" "SPLASH=splash10-0006-9000000000-a4a260a331917295859c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(C=CC)N(C=1C=CC=CC1C)CC" "computed InChI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9753" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9113945033315196" "computed normalized entropy=0.5841942842457978" "computed mass accuracy=3.380876428404176" "computed mass error=-6.901639999910003E-4" "SPLASH=splash10-0ldr-5920000000-970b3d0ba31f5765f6e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.45715" "scan number=795" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5432454908413152" "computed normalized entropy=0.18449881104179175" "computed mass accuracy=0.4239533390490226" "computed mass error=1.0348399999315916E-4" "SPLASH=splash10-03di-0900000000-273d1ef43462c07ee14f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2CCCC2C(O)=NC1CC(C)C" "computed InChI=InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1782" "scan number=85" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0896511943448584" "computed normalized entropy=0.6271077264207252" "computed mass accuracy=0.9652942849938645" "computed mass error=-2.0381599998131605E-4" "SPLASH=splash10-00di-9410000000-4383977bf75dfc4aedb7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=NC1CCCCC1" "computed InChI=InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=441" "retention time=4.770683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8603637600015331" "computed normalized entropy=0.3260117733505105" "computed mass accuracy=7.23767590155058" "computed mass error=7.245839999967529E-4" "SPLASH=splash10-0a4i-9000000000-41554b8c84def1726f85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=C4CCN(C)CC4" "computed InChI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.429133" "scan number=213" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.4892801255050028" "computed normalized entropy=0.6121067738996213" "computed mass accuracy=2.166486857183403" "computed mass error=6.243280000148843E-4" "SPLASH=splash10-000m-7790000000-a81ffe37417fa4df8bb5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CSCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=982" "retention time=9.475883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2487753293845827" "computed normalized entropy=0.34583320906071835" "computed mass accuracy=7.603099207337249" "computed mass error=0.001696072000015647" "SPLASH=splash10-0019-9500000000-61b9dba0c91a1cd61da6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CS(=O)(=O)O" "computed InChI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" "scan number=1069" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.642217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0176390473371248" "computed normalized entropy=0.5229630195572808" "computed mass accuracy=5.7015436666986705" "computed mass error=-9.693240000103742E-4" "SPLASH=splash10-00di-0900000000-5de882a01bf851282e78" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)CS" "computed InChI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" "isotope=M + 0" "scan number=394" "collision energy spread=15 eV" "retention time=5.044483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5656160723100012" "computed normalized entropy=0.8045675043475494" "computed mass accuracy=5.945144612255802" "computed mass error=-7.254639999985102E-4" "SPLASH=splash10-056r-9000000000-17f93498897fcb378935" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.566033" "scan number=730" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.31375521310451504" "computed normalized entropy=0.175110118569481" "computed mass accuracy=0.014273260080843076" "computed mass error=3.484000018261213E-6" "SPLASH=splash10-03di-0900000000-f7d12c2c249d1e55a28d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=C1C=CN=C(O)N1" "computed InChI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.5358" "scan number=629" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9692892858445048" "computed normalized entropy=0.6573649131563536" "computed mass accuracy=5.0175321795695345" "computed mass error=5.622200000061639E-4" "SPLASH=splash10-01ow-9300000000-fe87c224d1b7ea306055" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C" "computed InChI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=70" "retention time=1.037033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5382953589817732" "computed normalized entropy=0.31360024228275385" "computed mass accuracy=4.180596205436731" "computed mass error=0.005249327999990783" "SPLASH=splash10-0a4i-0090000031-de35dba26ef9fe2c38e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=91" "retention time=1.296733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9620078568767936" "computed normalized entropy=0.4735563737232379" "computed mass accuracy=3.196035535921032" "computed mass error=8.15200000005234E-4" "SPLASH=splash10-0a4i-0490000000-f8f0b06f3730948885ed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=CCCCCCCCCC" "computed InChI=InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" "isotope=M + 0" "scan number=160" "collision energy spread=15 eV" "retention time=2.167083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8703488943072888" "computed normalized entropy=0.6601510960094424" "computed mass accuracy=66.86259139835224" "computed mass error=0.0105087400000059" "SPLASH=splash10-0pba-5900000000-b06ff2b98f447e735752" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C" "computed InChI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.163183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2795388082785877" "computed normalized entropy=0.7595941718974246" "computed mass accuracy=3.9673006415426926" "computed mass error=0.0015998120000517702" "SPLASH=splash10-00kk-0229000000-6af1578bc14b426bd2f1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C" "computed InChI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=70" "retention time=1.033733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9430510786705348" "computed normalized entropy=0.998530728468544" "computed mass accuracy=7.28227289059895" "computed mass error=-0.0021061360000089735" "SPLASH=splash10-05d1-0930000000-890b3cea5a94fdd69458" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(O)CN" "computed InChI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.3989" "scan number=974" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1560240958353156" "computed normalized entropy=0.5511276628086579" "computed mass accuracy=0.7253371392206569" "computed mass error=-1.183079999691472E-4" "SPLASH=splash10-053r-9100000000-c3621535a088cda52278" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)CC1O" "computed InChI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1065" "retention time=8.66195" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9511018605298087" "computed normalized entropy=0.6394419928495475" "computed mass accuracy=82.4032424335791" "computed mass error=0.025387582000064413" "SPLASH=splash10-01t9-3910000000-9f2518f9d41e792c7c83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2" "computed InChI=InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.248667" "scan number=989" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.0320688463507213" "computed mass error=-6.280059999994592E-4" "SPLASH=splash10-001i-9000000000-f9632ee285ee7f2901f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCNCC4" "computed InChI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.719567" "scan number=520" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5710972598427873" "computed normalized entropy=0.5202920486677357" "computed mass accuracy=0.7961657332190041" "computed mass error=2.4771199997530857E-4" "SPLASH=splash10-0a4i-0091000000-e2a748d9b4ad623b068b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32F)C" "computed InChI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=79" "retention time=1.134383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.2620688224751815" "computed normalized entropy=0.7831204896741663" "computed mass accuracy=19.97872858212671" "computed mass error=0.007536372000004121" "SPLASH=splash10-007a-0953000000-9456656091e04bece473" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)CCCCC(=NO)SC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23NO7S2/c1-22(19)5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)20-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7?,9-,10+,11?,12+,22?/m1/s1" "isotope=M + 0" "scan number=27" "collision energy spread=15 eV" "retention time=6.614467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.439400969947515" "computed normalized entropy=0.8142920485526327" "computed mass accuracy=1.591953941224783" "computed mass error=-5.700760000308946E-4" "SPLASH=splash10-001i-2900000000-9ffb63b9b122c5b8bca5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=BrC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C" "computed InChI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.687967" "scan number=256" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.890991028005104" "computed normalized entropy=0.3669481909434611" "computed mass accuracy=0.19835746776439855" "computed mass error=6.329199999299817E-5" "SPLASH=splash10-00di-0390000000-aef4bc3a53f82be53bce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C" "computed InChI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=253" "retention time=2.665017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5383827043844795" "computed normalized entropy=0.4236664816133696" "computed mass accuracy=0.19004771912652738" "computed mass error=-5.2288000006228685E-5" "SPLASH=splash10-001i-0490000000-4ce49f489db4fff6b17b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3)C" "computed InChI=InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1" "isotope=M + 0" "retention time=2.643667" "scan number=229" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8686085984618788" "computed normalized entropy=0.29753038604191745" "computed mass accuracy=1.8720697247362088" "computed mass error=5.095799999708106E-4" "SPLASH=splash10-00di-0290000000-0e1f3474897277ea92ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=OC1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3" "computed InChI=InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" "isotope=M + 0" "retention time=4.013834" "collision energy spread=15 eV" "scan number=438" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.457264459467228" "computed normalized entropy=0.4930695068835308" "computed mass accuracy=2.867546270184056" "computed mass error=-7.403559999943354E-4" "SPLASH=splash10-0a4i-0970000000-a53450be8af0f92509d7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3)C" "computed InChI=InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" "isotope=M + 0" "retention time=1.00295" "collision energy spread=15 eV" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.268850517397814" "computed normalized entropy=0.428626461638907" "computed mass accuracy=1.695261039697659" "computed mass error=4.8328400004038485E-4" "SPLASH=splash10-000i-0290000000-73c7b81edc3920c530b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=S1(=O)NC(=NC=2C=CC(Cl)=CC21)C" "computed InChI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=76" "retention time=1.101717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0276574402155036" "computed normalized entropy=0.5083142515854211" "computed mass accuracy=1.9387755986478068" "computed mass error=4.478560000222842E-4" "SPLASH=splash10-004i-1900000000-17ae670d3e9199bc9eea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl" "computed InChI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.094367" "scan number=76" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3545273726777798" "computed normalized entropy=0.37798806032300525" "computed mass accuracy=2.499953551020035" "computed mass error=7.400479999546405E-4" "SPLASH=splash10-03xr-0090000000-4d2b9926315faf0a49d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C" "computed InChI=InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9992833" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1782829529518843" "computed normalized entropy=0.27641835346306115" "computed mass accuracy=7.07346146079623" "computed mass error=0.002180211999984749" "SPLASH=splash10-000i-0900000000-65ab6cfd4f97b577bcc8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3" "isotope=M + 0" "scan number=499" "retention time=4.47355" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.301234161717776" "computed normalized entropy=0.5742557594657002" "computed mass accuracy=0.5143411361052411" "computed mass error=-1.5548800001852214E-4" "SPLASH=splash10-001i-4091000000-f53f13e3c2c4a7c9953f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OCC(C)CCNC=1N=CNC2=NC=NC21" "computed InChI=InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=330" "retention time=3.396" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7576050258019857" "computed normalized entropy=0.5118263176712976" "computed mass accuracy=3.889062456447894" "computed mass error=8.639000000130181E-4" "SPLASH=splash10-00dr-1960000000-52399a218ce3bb603b09" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC)C=1C=CC=CC1C(=O)OC" "computed InChI=InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=63" "retention time=0.9436" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2617782018647992" "computed normalized entropy=0.42119191124108263" "computed mass accuracy=4.023286668356897" "computed mass error=-7.847999999910371E-4" "SPLASH=splash10-03di-0900000000-2c452c8a992cb9b15202" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCC" "computed InChI=InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3" "isotope=M + 0" "scan number=53" "collision energy spread=15 eV" "retention time=0.8909667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5098180817854294" "computed normalized entropy=0.3603681388445794" "computed mass accuracy=2.592236406588755" "computed mass error=0.001014304000023003" "SPLASH=splash10-0002-1900000000-f5568b22f25e6cb10661" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2" "computed InChI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" "isotope=M + 0" "retention time=2.146667" "scan number=188" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1371659425613507" "computed normalized entropy=0.42110201943160164" "computed mass accuracy=4.331908372039891" "computed mass error=0.0011097080000013193" "SPLASH=splash10-014i-0900000000-6f51931ca71cc55dc4c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(C(=O)OCC)(C=4C=CC=CC4)CC3" "computed InChI=InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=109" "retention time=1.441683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9289709039327496" "computed normalized entropy=0.5634264839080902" "computed mass accuracy=5.616549757073048" "computed mass error=0.0025457360000018525" "SPLASH=splash10-0ufr-1332900000-abee6a3caa86581de310" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(C=2C=CC=CC2)=C1C=3C=CC=CC3" "computed InChI=InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.013533" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8032395661530984" "computed normalized entropy=0.4027482498797111" "computed mass accuracy=8.4945012174485" "computed mass error=0.0017590600000119139" "SPLASH=splash10-004i-0920000000-e0117802dd7cccb888e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C(SSC(=S)N(CC)CC)N(CC)CC" "computed InChI=InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" "isotope=M + 0" "retention time=0.9281333" "collision energy spread=15 eV" "scan number=60" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7689426652674187" "computed normalized entropy=0.43030818354314787" "computed mass accuracy=0.6441830967605257" "computed mass error=1.9136000003072695E-4" "SPLASH=splash10-014s-5900000000-5246fac7feeb97efa189" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)C" "computed InChI=InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=125" "retention time=1.582283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6623141328847415" "computed normalized entropy=0.5995530889781135" "computed mass accuracy=1.7487425865793023" "computed mass error=1.3818799999398834E-4" "SPLASH=splash10-03dj-9000000000-38b740a6229f82bef990" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)C4=C(C)C(OC(=O)C(O)C(N=C(O)OC(C)(C)C)C=5C=CC=CC5)CC1(O)C4(C)C)C)C=6C=CC=CC6" "computed InChI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.345917" "scan number=101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.76796085750252" "computed normalized entropy=0.7843347942102398" "computed mass accuracy=1.6312432949822984" "computed mass error=0.0013186239999640748" "SPLASH=splash10-056r-0596250110-02b9326be0c9d80e380f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(OCCN(C)CCC2=CC=C(C=C2)NS(=O)(=O)C)C=C1)C" "computed InChI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.580233" "scan number=355" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2012419104179877" "computed normalized entropy=0.4529479179983115" "computed mass accuracy=4.322159709199956" "computed mass error=0.0019110359999672255" "SPLASH=splash10-0007-0930600000-47d55cf3074627323029" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54" "computed InChI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?" "isotope=M + 0" "retention time=2.0384" "collision energy spread=15 eV" "scan number=179" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8795534178972821" "computed normalized entropy=0.42771081237766273" "computed mass accuracy=8.708087619293" "computed mass error=0.002831500000070264" "SPLASH=splash10-03fr-1905000000-78d5d940630de73b59a3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC(OC)=C(OC)C=C2CC1CC3CCN(CC=4C=CC=CC4)CC3" "computed InChI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.565083" "scan number=232" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.096273421346939" "computed normalized entropy=0.5583722887766916" "computed mass accuracy=1.104061420992061" "computed mass error=-4.197879999878751E-4" "SPLASH=splash10-000x-4289000000-0fe6dc85132ecc397c6e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN" "computed InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.977" "scan number=615" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4951327398389995" "computed normalized entropy=0.6493278986249676" "computed mass accuracy=1.5926638609615276" "computed mass error=2.4540800001204843E-4" "SPLASH=splash10-00ko-9800000000-d1eafd9ff9fdf5d02b90" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N(CC)CC(CCN2CCOCC2)C1(C=3C=CC=CC3)C=4C=CC=CC4" "computed InChI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=141" "retention time=1.726317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.803325972957126" "computed normalized entropy=0.5077145369060214" "computed mass accuracy=2.120572559876997" "computed mass error=-8.042000000045846E-4" "SPLASH=splash10-002f-4795000000-cffd223e4a8d0293aeae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1" "computed InChI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.363217" "scan number=200" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.6636147393736347" "computed normalized entropy=0.6334241827651372" "computed mass accuracy=9.314657200188645" "computed mass error=0.0026097080000226924" "SPLASH=splash10-0a59-2960000000-30fb1644c38ccb0a171c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.61665" "scan number=635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.50309170774619" "computed normalized entropy=0.6985010406627288" "computed mass accuracy=0.9863413043213783" "computed mass error=-5.367480000586511E-4" "SPLASH=splash10-03k9-0309000000-1cf7c0f5edc4cb072a86" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=CC1C(OCCN(C)C)(C=2C=CC=CC2)C" "computed InChI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3" "isotope=M + 0" "scan number=248" "collision energy spread=15 eV" "retention time=2.559917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1185892846196173" "computed normalized entropy=0.3862657652252035" "computed mass accuracy=3.3581801701352214" "computed mass error=9.106759999895075E-4" "SPLASH=splash10-0159-0900000000-63a94a642abf364422df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CC=C(N3C(O)=NC=4C=CC=CC43)CC2" "computed InChI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)" "isotope=M + 0" "retention time=3.752817" "collision energy spread=15 eV" "scan number=385" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7598320569702248" "computed normalized entropy=0.27397857609418713" "computed mass accuracy=2.6798927555081167" "computed mass error=0.0010188360000142893" "SPLASH=splash10-014i-0900000000-cb78d5e2c76cbdb11364" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCNC" "computed InChI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" "isotope=M + 0" "scan number=264" "collision energy spread=15 eV" "retention time=2.720067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6421698899594853" "computed normalized entropy=0.19484274133325438" "computed mass accuracy=0.3730906973307514" "computed mass error=-1.1122799992335786E-4" "SPLASH=splash10-0006-9000000000-4a0e9c7042c52cf5d7df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(C=C1)NS(=O)(=O)C)C2CCN(CCC3=NC(=CC=C3)C)CC2" "computed InChI=InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3" "isotope=M + 0" "retention time=3.067" "scan number=304" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6707915305958747" "computed normalized entropy=0.45247457867365837" "computed mass accuracy=2.265810179516384" "computed mass error=9.112759999538866E-4" "SPLASH=splash10-0f6t-0190300000-523f0a66e3358ae4a29d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2[Se]N1C=3C=CC=CC3" "computed InChI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H" "isotope=M + 0" "scan number=68" "collision energy spread=15 eV" "retention time=1.01515" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7106621861595603" "computed normalized entropy=0.5577709509376836" "computed mass accuracy=0.6840478214630484" "computed mass error=1.8879199996035823E-4" "SPLASH=splash10-004j-0940000000-ce9e6229251061e498ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1C(O)CC2N(C)C1CC2" "computed InChI=InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.178534" "scan number=442" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.161081273386999" "computed normalized entropy=0.5552880420599444" "computed mass accuracy=2.5953641574646498" "computed mass error=-5.194039999594224E-4" "SPLASH=splash10-001i-3930000000-87e1c5b095808034bd0a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1C(O)CC2N(C)C1CC2" "computed InChI=InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.26435" "scan number=847" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.441102876476041" "computed normalized entropy=0.3916764119000418" "computed mass accuracy=1.7766644744640656" "computed mass error=3.3066000000303575E-4" "SPLASH=splash10-014r-1900000000-e4f899eb339cbf1cf471" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=C=1C=CC(=CC1)C2(C=3C=CC=CC3)C(=CC)N(C)C(C)C2" "computed InChI=InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=149" "retention time=1.859733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7271173186234123" "computed normalized entropy=0.3681494875205789" "computed mass accuracy=4.580526514675901" "computed mass error=0.0012742639999601124" "SPLASH=splash10-004i-0090000000-52a1bf1e63828be0cb6f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=FC(F)(F)C1(C#CC2CC2)OC(O)=NC=3C=CC(Cl)=CC31" "computed InChI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9757333" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.796257651235079" "computed normalized entropy=0.9334137352393427" "computed mass accuracy=3.90187317321118" "computed mass error=0.0012331319999816515" "SPLASH=splash10-0gbl-0490000000-65c5c73cc6c624d1ae1f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCC=2C=CC=CC2" "computed InChI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=793" "retention time=6.69465" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.228329092982994" "computed normalized entropy=0.6489043086918214" "computed mass accuracy=1.1516592483490047" "computed mass error=4.021320000333617E-4" "SPLASH=splash10-0r00-0963000000-ab3caba3888b431c5b83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(CC)CC3)C4CC4" "computed InChI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)" "isotope=M + 0" "retention time=3.443417" "collision energy spread=15 eV" "scan number=368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2398259810151813" "computed normalized entropy=0.46623983537098507" "computed mass accuracy=2.788150576646953" "computed mass error=0.0010042160000125477" "SPLASH=splash10-00kf-0029000000-fefb2f11676c42e157dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1" "isotope=M + 0" "retention time=3.007433" "scan number=278" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.948585849087799" "computed normalized entropy=0.5847737865841086" "computed mass accuracy=4.171178806243001" "computed mass error=-0.0012141679999331245" "SPLASH=splash10-0079-0900000000-5ff3bf799ec91a380bdc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" "retention time=9.80015" "isotope=M + 0" "collision energy spread=15 eV" "scan number=899" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7385522867501804" "computed normalized entropy=0.8309125718562137" "computed mass accuracy=10.652481645982023" "computed mass error=0.0032712120000155664" "SPLASH=splash10-001i-5950000000-bc8f6a8bb2a45ae90712" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.6264" "scan number=615" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.755782652150581" "computed normalized entropy=0.6271053675112999" "computed mass accuracy=0.29999549781278523" "computed mass error=1.632519999930082E-4" "SPLASH=splash10-03ka-1209000000-c828a21da0de7216a9b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C2COC3=CC(O)=CC=C3C2" "computed InChI=InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=76" "retention time=1.08925" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7555612233060671" "computed normalized entropy=0.7624305519251473" "computed mass accuracy=0.7005636329183899" "computed mass error=-1.7030799995154666E-4" "SPLASH=splash10-0ac0-0900000000-460a53b87a7899b7e066" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1" "computed InChI=InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.43485" "scan number=109" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7890343347724986" "computed normalized entropy=0.9984790735015731" "computed mass accuracy=103.17508315376524" "computed mass error=-0.04099202799994828" "SPLASH=splash10-0fgo-0922000000-9e58e829d6b96c0c52ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(CC1=CN=C([S-])N1)[N+](C)(C)C" "computed InChI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.415117" "scan number=753" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.140264274074345" "computed normalized entropy=0.49521048214190516" "computed mass accuracy=1.6241958768862388" "computed mass error=-3.737199999704899E-4" "SPLASH=splash10-004i-0900000000-707e4f6d299316b10709" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C(O)CCCCCCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9586167" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.697082776473804" "computed normalized entropy=0.7911872887806166" "computed mass accuracy=1.9477428782180004" "computed mass error=6.590039999991859E-4" "SPLASH=splash10-000j-8914000000-22f780de802ed3655445" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C" "computed InChI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" "isotope=M + 0" "retention time=2.302367" "collision energy spread=15 eV" "scan number=209" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3896038547574134" "computed normalized entropy=0.5854278362388349" "computed mass accuracy=4.712844809041526" "computed mass error=0.0015324879999525365" "SPLASH=splash10-0bt9-0792000000-de38867b7cbdf2731cd2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)CCC1=CC=C(OCC(O)CNC(C)C)C=C1" "computed InChI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=365" "retention time=3.42645" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6933872048806307" "computed normalized entropy=0.5666006316488472" "computed mass accuracy=0.8971392627364995" "computed mass error=2.657199999589466E-4" "SPLASH=splash10-0002-2890000000-9b393d615bc5e9197b2f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1" "retention time=1.361217" "isotope=M + 0" "collision energy spread=15 eV" "scan number=102" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.816437796694226" "computed normalized entropy=0.5162735129863302" "computed mass accuracy=2.3446360655818403" "computed mass error=8.115320000001702E-4" "SPLASH=splash10-0f7t-0900000000-869b3d00b2a9714e2911" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCN" "computed InChI=InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=829" "retention time=6.93885" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.067723158670229" "computed normalized entropy=0.6634136989201488" "computed mass accuracy=16.755732448113225" "computed mass error=-0.0010398439999974585" "SPLASH=splash10-0006-9000000000-23905dee732eb2fceac7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC)CCC" "computed InChI=InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" "isotope=M + 0" "retention time=4.67135" "scan number=416" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8770349389268628" "computed normalized entropy=0.2691862959528672" "computed mass accuracy=45.3140221222727" "computed mass error=-0.005305624000001785" "SPLASH=splash10-0002-9100000000-95936b4a639d784c2bb1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=C#CC1(O)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C" "computed InChI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=65" "retention time=0.9890333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9978476052548535" "computed normalized entropy=0.7789033336829976" "computed mass accuracy=1.7026734916170287" "computed mass error=-5.060080000021117E-4" "SPLASH=splash10-0a4i-2790000000-47d9bbcea53b28521159" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C1=CN=CN1C(C=2C=CC=CC2)C" "computed InChI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1" "isotope=M + 0" "retention time=0.9938833" "scan number=67" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7333463125201787" "computed normalized entropy=0.390160337250851" "computed mass accuracy=3.0443047993175987" "computed mass error=7.462480000128835E-4" "SPLASH=splash10-052b-8900000000-c511314d37cfd7e9361c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(O)C(OC)=C7)C12" "computed InChI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=96" "retention time=1.30335" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3503479333097628" "computed normalized entropy=0.4195091723878643" "computed mass accuracy=5.375333255005247" "computed mass error=-0.0031670839999833333" "SPLASH=splash10-004i-0490000000-cf41da38fc1e87e12a81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C" "computed InChI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1" "retention time=0.9887" "isotope=M + 0" "collision energy spread=15 eV" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.7520840016653914" "computed normalized entropy=0.7068377511372153" "computed mass accuracy=7.382527707300397" "computed mass error=0.002193992000002254" "SPLASH=splash10-0592-1920000000-42f240c672cd6be19b0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C2=CC=C(F)C=C2)C(C3=CC=C(O)C=C3)C1CCC(O)C4=CC=C(F)C=C4" "computed InChI=InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.98475" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0567398996401205" "computed normalized entropy=0.5132440464944285" "computed mass accuracy=4.812845385040347" "computed mass error=0.001974028000006456" "SPLASH=splash10-001r-0901000000-d320ceeafa458c12eaf5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC=6C(=NC=NC65)N)C(O)C4O)C)C" "computed InChI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" "isotope=M + 0" "scan number=1061" "retention time=9.22535" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8218122238426728" "computed normalized entropy=0.3725321395417686" "computed mass accuracy=0.3951032616377712" "computed mass error=-3.106160000925229E-4" "SPLASH=splash10-0002-0109400200-c0f52ab4634f971df76e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(OCC(COC(=O)C)CCN1C=NC2=CNC(=N)N=C21)C" "computed InChI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=106" "retention time=1.39755" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9407734589038506" "computed normalized entropy=0.5456920238476738" "computed mass accuracy=8.442901633521549" "computed mass error=0.002719911999975011" "SPLASH=splash10-0079-1982000000-edf66d1c1b733500d05a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)NC(=N)CCSCC=1N=C(SC1)NC(=N)N" "computed InChI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.342633" "scan number=520" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5163377424562106" "computed normalized entropy=0.4231421037527697" "computed mass accuracy=4.402495816462213" "computed mass error=0.0014882799999895724" "SPLASH=splash10-052r-0900000000-412865a16565218dde47" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C(O)OCC(C=1C=CC=CC1)COC(=N)O" "computed InChI=InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)" "retention time=1.206067" "isotope=M + 0" "collision energy spread=15 eV" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1248580884041768" "computed normalized entropy=0.3587498527950065" "computed mass accuracy=2.7898903946487774" "computed mass error=6.67071999998825E-4" "SPLASH=splash10-014i-0900000000-03ab2d991e1383a34030" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C=1C=CC=C(C1)CC(NCC)C" "computed InChI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=204" "retention time=2.39985" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1979115938225442" "computed normalized entropy=0.22343710374232742" "computed mass accuracy=0.2592160364425886" "computed mass error=-6.01719999906436E-5" "SPLASH=splash10-0a4i-0900000000-8382dd61fd986af1bca7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=ClC=1C(O)=C(O)C=C2C1CCNCC2C3=CC=C(O)C=C3" "computed InChI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" "isotope=M + 0" "retention time=5.365633" "collision energy spread=15 eV" "scan number=581" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0576913573687943" "computed normalized entropy=0.7060447081617433" "computed mass accuracy=1.8064900583272856" "computed mass error=5.529480000063813E-4" "SPLASH=splash10-0a4i-0932000000-48342ff4c295be1ceac5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C(OC1=CC=C(OC2=NC=3C=CC(Cl)=CC3O2)C=C1)C" "computed InChI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=60" "retention time=0.9109833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.028046575342977" "computed normalized entropy=0.5693828982512571" "computed mass accuracy=1.7225715009479672" "computed mass error=6.237080000346396E-4" "SPLASH=splash10-01p9-0393000000-5d6997567d00a08c66d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" "isotope=M + 0" "scan number=95" "collision energy spread=15 eV" "retention time=1.307883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.821509406126143" "computed normalized entropy=0.6902121396474916" "computed mass accuracy=4.5359402002024805" "computed mass error=-8.847999999943568E-4" "SPLASH=splash10-00kb-1900000000-e586676a2468de0d7226" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=NC2CCC3C(CCC4(C)C(C(O)=NC(C)(C)C)CCC34)C2(C=C1)C" "computed InChI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.185383" "scan number=85" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3475404214856574" "computed normalized entropy=0.3025225317790231" "computed mass accuracy=5.212098254795942" "computed mass error=0.0019456080000281872" "SPLASH=splash10-00di-0009000000-5ae263e6bf60318a13ba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)C=2C=CC=3N=C(N=C(O)OC)NC3C2" "computed InChI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)" "isotope=M + 0" "retention time=1.1619" "collision energy spread=15 eV" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.635065301892127" "computed normalized entropy=0.34522736319175795" "computed mass accuracy=2.08388438886549" "computed mass error=6.54536000013195E-4" "SPLASH=splash10-001i-0192000000-64e72ef7f360f9aa25d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C=1N=CN2C3=CC=C(F)C=C3C(=O)N(C)CC12" "computed InChI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=74" "retention time=1.083217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0916318586946283" "computed normalized entropy=0.5197736503430535" "computed mass accuracy=3.6318138517788685" "computed mass error=0.0011044720000086272" "SPLASH=splash10-0pxr-0290000000-33dd8b6a183adb5a1a67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(=CC2C(=NC1)C=3C=CC=CC3F)N(=O)=O)C" "computed InChI=InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.98245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8036309192607707" "computed normalized entropy=0.34514319806841776" "computed mass accuracy=8.769718076900755" "computed mass error=0.0027545359999976426" "SPLASH=splash10-03di-0049000000-966a45de1f7e42a9e940" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=FC1=CC=C2C(N=C(C=3C=CC=CC3C2)N4CCN(C)CC4)=C1" "computed InChI=InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3" "isotope=M + 0" "retention time=2.427817" "collision energy spread=15 eV" "scan number=230" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.495742960890759" "computed normalized entropy=0.44098432784911185" "computed mass accuracy=6.442009534060535" "computed mass error=0.001998140000011972" "SPLASH=splash10-0ik9-0092000000-22024a340ee35dfd4553" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(CCO)CC4" "computed InChI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.913217" "scan number=289" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.529969119167659" "computed normalized entropy=0.468280620948517" "computed mass accuracy=0.5839759881421898" "computed mass error=2.5588800002651624E-4" "SPLASH=splash10-007c-0921600000-8cb54d5fa580b9a0ede7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CCN(CC)CC" "computed InChI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.468183" "scan number=211" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.11368311123708" "computed normalized entropy=0.2997711352576191" "computed mass accuracy=1.9174052621847835" "computed mass error=-7.442560000185949E-4" "SPLASH=splash10-014i-0019000000-05ec8c640ab0173200bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=FC(F)(F)C1=CC=C(C=C1)C(=NOCCN)CCCCOC" "computed InChI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=290" "retention time=3.097117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.504345967910052" "computed normalized entropy=0.5818559695726364" "computed mass accuracy=6.928792317661592" "computed mass error=0.002211428000066462" "SPLASH=splash10-00di-9030000000-6528d6768fec778d34e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN1C=2C(O)=NC(=N)NC2NCC1CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O" "computed InChI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=800" "retention time=7.592517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7321819627806849" "computed normalized entropy=0.29465169761735355" "computed mass accuracy=0.5737906994065266" "computed mass error=-2.7207599993062104E-4" "SPLASH=splash10-004i-0019000000-f3b29ac04f658238b801" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3" "computed InChI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=76" "retention time=1.07895" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5179084593265517" "computed normalized entropy=0.5232360760483977" "computed mass accuracy=4.701672835276251" "computed mass error=0.0012651360000290879" "SPLASH=splash10-014i-0290000000-0b9108b2ee7c5fcbbb65" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC=NC1=CC(=CC=C1O)C(O)CNC(C)CC2=CC=C(OC)C=C2" "computed InChI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.928483" "scan number=525" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9570650109196124" "computed normalized entropy=0.4033497122787186" "computed mass accuracy=0.5308755674486281" "computed mass error=-1.8324799998481467E-4" "SPLASH=splash10-006t-0901000000-e28f69d2c3d70cb7ab8a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C" "computed InChI=InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.97565" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.583148356279206" "computed normalized entropy=0.8030593669423125" "computed mass accuracy=2.449962012685068" "computed mass error=-0.0016155760000629016" "SPLASH=splash10-0a4i-0942112000-6b775a06018a870daae6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C1=CC=C(OC(=O)CCCCCNC(=N)N)C=C1" "computed InChI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)" "isotope=M + 0" "retention time=3.640183" "collision energy spread=15 eV" "scan number=386" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4235253093893583" "computed normalized entropy=0.5207447264365561" "computed mass accuracy=0.4103843861654585" "computed mass error=-1.3221599999724276E-4" "SPLASH=splash10-00di-5719000000-65e69813ff34869b95f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3" "computed InChI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=495" "retention time=4.548934" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.290924416317039" "computed normalized entropy=0.6241086083484173" "computed mass accuracy=2.7084517571000397" "computed mass error=7.804680000162989E-4" "SPLASH=splash10-03ei-0490000000-44e9788f512f0a8c315f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC(C)C" "computed InChI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.626266" "scan number=1005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.933103281265343" "computed normalized entropy=0.6823006411856667" "computed mass accuracy=0.7745131340491044" "computed mass error=2.0226000003731315E-4" "SPLASH=splash10-001r-9700000000-8a2c0a59d194cd7bf3b7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCSC" "computed InChI=InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1" "isotope=M + 0" "scan number=911" "collision energy spread=15 eV" "retention time=8.074367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2518933379954484" "computed normalized entropy=0.7517004633140704" "computed mass accuracy=5.441344553192259" "computed mass error=-0.0015186759999892274" "SPLASH=splash10-0f89-3900000000-784064a7a6dbf558cb92" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.212033" "scan number=1029" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.074827470011947" "computed normalized entropy=0.7178410404626173" "computed mass accuracy=0.1211864859637116" "computed mass error=3.770400002167662E-5" "SPLASH=splash10-015i-0900000000-8e1931b9b09ea1e18523" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO" "computed InChI=InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=502" "retention time=4.5299" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1788054766628562" "computed normalized entropy=0.8503284076771267" "computed mass accuracy=5.712485416520119" "computed mass error=-0.002222967999955472" "SPLASH=splash10-0002-0930000000-4c43828c30089dc920b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.18395" "scan number=247" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1960521547129512" "computed normalized entropy=0.862769256124467" "computed mass accuracy=0.5461518713056795" "computed mass error=-8.467199998563046E-5" "SPLASH=splash10-053r-9500000000-9ff425ce888709653002" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C)CCC=C(C)C" "computed InChI=InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.218083" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2174591212849233" "computed normalized entropy=0.5077198888107131" "computed mass accuracy=8.903411052843323" "computed mass error=-0.001505751999985705" "SPLASH=splash10-00di-2900000000-84ae0894d7655555f6ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(C)CN1C(O)=NCCC2=CC=C(C=C2)S(=O)(=O)NC(O)=NC3CCC(C)CC3)CC" "computed InChI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" "isotope=M + 0" "retention time=1.055717" "collision energy spread=15 eV" "scan number=74" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3906270069356568" "computed normalized entropy=0.4758526794209974" "computed mass accuracy=3.5974720624510996" "computed mass error=-0.0017671879999738849" "SPLASH=splash10-0fb9-0906000000-02a81d3899de4e3bc384" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)" "retention time=9.20335" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1147" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.325430575607412" "computed normalized entropy=0.6811365757308336" "computed mass accuracy=0.7651199410264303" "computed mass error=-2.1126399997228873E-4" "SPLASH=splash10-001i-2900000000-8f9c13f04b762a4cc308" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(O)=NC(C(=O)O)CC=1C=CC=CC1)C(C)C" "computed InChI=InChI=1S/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t13-,14-,16-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.346283" "scan number=746" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1005393158971515" "computed normalized entropy=0.6899404944007751" "computed mass accuracy=4.663673762822476" "computed mass error=0.001838415999998233" "SPLASH=splash10-0v4i-0950000000-bb2e80b81458e94ef11d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=748" "retention time=7.366117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6064795457269996" "computed normalized entropy=0.7725533579699657" "computed mass accuracy=5.2161129213169435" "computed mass error=-0.0022849359999668195" "SPLASH=splash10-000i-0152900000-c572182f71b32ed23d41" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=CC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.84265" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=7.929968228303775" "computed mass error=0.001435896000032244" "SPLASH=splash10-00di-0900000000-bc4e80f29bc9bda6b358" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1108" "retention time=8.368716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.109501078650135" "computed normalized entropy=0.5335572346765018" "computed mass accuracy=2.929677157865097" "computed mass error=-4.3376799999350624E-4" "SPLASH=splash10-001i-9100000000-762c865eaedc3563f334" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CCC(=N)O" "computed InChI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" "scan number=1069" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.18975" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6608008589673948" "computed normalized entropy=0.5640466216887134" "computed mass accuracy=0.12360922592092802" "computed mass error=-1.817999995523678E-5" "SPLASH=splash10-001i-9200000000-09690783fd807b03f1fe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O" "computed InChI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" "retention time=9.80015" "isotope=M + 0" "collision energy spread=15 eV" "scan number=899" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8157061065275495" "computed normalized entropy=0.4250722192031846" "computed mass accuracy=0.06273085358467127" "computed mass error=-3.8463999999294174E-5" "SPLASH=splash10-08fr-0268839000-bd67e325ba85ce6194bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS" "computed InChI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=8.6649" "collision energy spread=15 eV" "scan number=747" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4837701742752922" "computed normalized entropy=0.74538347412077" "computed mass accuracy=1.6804612656203413" "computed mass error=5.17736000062996E-4" "SPLASH=splash10-01u0-3910000000-aa407d0e8c0a3972ebe1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)CC" "computed InChI=InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=970" "retention time=7.374467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5676361312438818" "computed normalized entropy=0.3168037568616489" "computed mass accuracy=4.59158481928448" "computed mass error=-8.683719999851292E-4" "SPLASH=splash10-000i-9000000000-ff996b862e938e50ddf0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)CN)CC(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=912" "retention time=7.348767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6771320418731962" "computed normalized entropy=0.48844751941873904" "computed mass accuracy=3.5340654505169913" "computed mass error=-6.683719999784898E-4" "SPLASH=splash10-000i-9100000000-4926f36e777afa72d652" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1)C" "computed InChI=InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.539683" "scan number=842" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1955531748494725" "computed normalized entropy=0.35878745473116586" "computed mass accuracy=2.40765592204886" "computed mass error=-7.467080000083115E-4" "SPLASH=splash10-000l-0900000000-76b6149c0ba5e1798aa4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)C" "computed InChI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=945" "retention time=7.5281" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1041392875949345" "computed normalized entropy=0.6162318695994567" "computed mass accuracy=0.6756302979947598" "computed mass error=-1.183079999691472E-4" "SPLASH=splash10-00di-9300000000-f8636333e6b2161cd818" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.2268" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3221344128091694" "computed normalized entropy=0.4574271144178079" "computed mass accuracy=4.38659028973697" "computed mass error=0.0012505160000273463" "SPLASH=splash10-000i-0090000000-484d07962d539fa8d8c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCCC1C(O)=NNC(=N)O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3)CC4=CNC=5C=CC=CC54)CO)CC6=CC=C(O)C=C6)COC(C)(C)C)CC(C)C)CCCNC(=N)N" "computed InChI=InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.4844" "scan number=912" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.14187951024262416" "computed normalized entropy=0.06822962194359626" "computed mass accuracy=2.587033297337937" "computed mass error=0.0032846320000317064" "SPLASH=splash10-014i-0090000000-750c0b99b875b8de87b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)N1CCN(C(=O)CC2=CC=C(Cl)C(Cl)=C2)C(C1)CN3CCCC3" "computed InChI=InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=244" "retention time=2.686867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.394738307655238" "computed normalized entropy=0.4015605678522276" "computed mass accuracy=0.6592547393652927" "computed mass error=-2.7302000000872795E-4" "SPLASH=splash10-0006-0309300000-4151ff39745a236f00f3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1CC2N(C)C(CCC2)C1)C3=NN(C=4C=CC=CC34)C" "computed InChI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+" "isotope=M + 0" "retention time=4.190633" "scan number=458" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.200187471394786" "computed normalized entropy=0.4689883433563114" "computed mass accuracy=2.1947142033026283" "computed mass error=-6.873880000171084E-4" "SPLASH=splash10-01p9-1904000000-c87addc30afdbc8bd50b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=N)N" "computed InChI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=822" "retention time=7.805833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8669109348747737" "computed normalized entropy=0.8107891172209553" "computed mass accuracy=0.020870549274234342" "computed mass error=-2.464000004920308E-6" "SPLASH=splash10-0006-9100000000-a14bb7ea59463916a6c0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CNC2N1" "computed InChI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" "isotope=M + 0" "retention time=6.134583" "collision energy spread=15 eV" "scan number=608" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2612837577223663" "computed normalized entropy=0.574034976093099" "computed mass accuracy=2.0664619189318882" "computed mass error=3.142200000070261E-4" "SPLASH=splash10-0f79-0900000000-02d7d7f35ca96f4e42b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" "retention time=6.8667" "isotope=M + 0" "scan number=791" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6055173149632923" "computed normalized entropy=0.26297282858543114" "computed mass accuracy=2.6206290639667245" "computed mass error=-7.445159999406314E-4" "SPLASH=splash10-0udi-0900000000-736916e5981a6f856e2a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1" "isotope=M + 0" "scan number=1032" "collision energy spread=15 eV" "retention time=9.196816" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5311955510778283" "computed normalized entropy=0.5802054900039089" "computed mass accuracy=1.489446925990962" "computed mass error=-4.1126399997892804E-4" "SPLASH=splash10-001i-4910000000-38ed27981e26e54892c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1" "computed InChI=InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1" "scan number=1087" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.194734" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0264055042315163" "computed normalized entropy=0.3790201170619941" "computed mass accuracy=2.692959856240933" "computed mass error=6.170080000060807E-4" "SPLASH=splash10-00di-9200000000-ac96cea60ac44e7f61a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C=C1Cl)C" "computed InChI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1212" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.163117532029391" "computed normalized entropy=0.8275855098669087" "computed mass accuracy=2.95605109265188" "computed mass error=0.00131591600001002" "SPLASH=splash10-0a4i-0965000000-207a0c0c93d82cb8a0da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CCC(O)(C3=CC=C(Cl)C=C3)CC2" "computed InChI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=206" "retention time=2.41955" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.142393908327134" "computed normalized entropy=0.4024779056818349" "computed mass accuracy=13.795262880080886" "computed mass error=0.005189124000025913" "SPLASH=splash10-01di-0904000000-b5308f0b46d52cc4b0e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.013533" "scan number=231" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6238103528204952" "computed normalized entropy=0.5514837849620473" "computed mass accuracy=37.761431824872716" "computed mass error=0.010243672000001425" "SPLASH=splash10-0006-0190000000-55813d26ea58527ea948" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCCCC" "computed InChI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=374" "retention time=4.667083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.90425028004757" "computed normalized entropy=0.2775394373662994" "computed mass accuracy=44.45990888731567" "computed mass error=-0.0052056239999984655" "SPLASH=splash10-0002-9000000000-029cb0c6720728d959ed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=927" "retention time=8.960917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0778671411744227" "computed normalized entropy=0.4512031167700684" "computed mass accuracy=2.226284317274052" "computed mass error=3.4747200001561396E-4" "SPLASH=splash10-03di-9700000000-4e997876c4edb5cf27a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCCCCCN=C(O)C)C" "computed InChI=InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)" "isotope=M + 0" "scan number=120" "collision energy spread=15 eV" "retention time=1.558317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.056873883338436" "computed normalized entropy=0.4721164450416886" "computed mass accuracy=2.2563212338713634" "computed mass error=-4.538799999806997E-4" "SPLASH=splash10-0zfr-3900000000-3d15d88711e5377c37ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCNC(=N)N" "computed InChI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1115" "retention time=8.979134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4899063335745946" "computed normalized entropy=0.7164934929457085" "computed mass accuracy=10.055120029379694" "computed mass error=-0.001901751999980661" "SPLASH=splash10-000x-4900000000-6b2504fe3c14adfdfd1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)CCS" "computed InChI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" "isotope=M + 0" "scan number=1199" "collision energy spread=15 eV" "retention time=9.225034" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6901856760188042" "computed normalized entropy=0.9957274520849256" "computed mass accuracy=2.0253097563926983" "computed mass error=-2.75528000003078E-4" "SPLASH=splash10-052r-0900000000-c1f98c8182b5ddc09cb1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C(N)CCSSCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1115" "retention time=9.2236" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4726960126571442" "computed normalized entropy=0.915037480650528" "computed mass accuracy=4.552837793054059" "computed mass error=-0.0012249920000044767" "SPLASH=splash10-000l-9500000000-7f5797bcd5560f07463c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC)CC(O)(C(=O)OC1C(OC)=CC23N(CCC4=CC=5OCOC5C=C4C12)CCC3)CCCC(O)(C)C" "computed InChI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.42395" "scan number=332" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5231275707370853" "computed normalized entropy=0.47103275133780576" "computed mass accuracy=3.21788572641129" "computed mass error=-0.0017578279999952429" "SPLASH=splash10-0002-0090050000-6b50b95f269e0bdc9b4b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCO" "computed InChI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.94795" "scan number=1035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5285447100673957" "computed normalized entropy=0.3797294814228363" "computed mass accuracy=0.9923591643406628" "computed mass error=-1.191480000102274E-4" "SPLASH=splash10-0abc-9000000000-ef4e8ee95174c3e2ce99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O(C1=CC=C(C=C1OC)CCN)C" "computed InChI=InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=450" "retention time=4.645817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9409684487017014" "computed normalized entropy=0.6711434443210713" "computed mass accuracy=1.3468205743834907" "computed mass error=2.4528000000145767E-4" "SPLASH=splash10-0gb9-1900000000-a4cbfb9e946076ad1844" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C=C1)C(F)(F)F)CCCCC(NCCC2=CN=CN2)C" "computed InChI=InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.108033" "scan number=544" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2281921654469565" "computed normalized entropy=0.4915925549594145" "computed mass accuracy=57359.82647480497" "computed mass error=-21.980664079999997" "SPLASH=splash10-001i-2339000000-a909da5a384eaffb964f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2" "computed InChI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=612" "retention time=5.5676" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.057986370649609" "computed normalized entropy=0.6746650294756612" "computed mass accuracy=0.044433623582001626" "computed mass error=1.080400002706483E-5" "SPLASH=splash10-002f-0490000000-134a335c32e6dcf0dc0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3" "computed InChI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=364" "retention time=3.799083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.345888490041745" "computed normalized entropy=0.5239472899282287" "computed mass accuracy=12.261560465051513" "computed mass error=0.003680468000027304" "SPLASH=splash10-0udi-0649000000-b8dd025c0b353bba16ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3N(C)CCC42C5=C(OC14)C(O)=CC=C5C3" "computed InChI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1" "isotope=M + 0" "retention time=4.92085" "scan number=491" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5657367395765625" "computed normalized entropy=0.2592170056427033" "computed mass accuracy=1.5045980313274379" "computed mass error=4.3053199999576464E-4" "SPLASH=splash10-000i-0290000000-98d20b20341a3a007fee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C1NCC(O)C1" "computed InChI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" "isotope=M + 0" "scan number=859" "collision energy spread=15 eV" "retention time=7.699833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2103183505622128" "computed normalized entropy=0.7520130731428698" "computed mass accuracy=4.688210114863253" "computed mass error=-6.19147999998404E-4" "SPLASH=splash10-014r-9000000000-86f3e3401a9976162c0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO" "computed InChI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.1658" "scan number=438" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5103764840015974" "computed normalized entropy=0.5165583103060809" "computed mass accuracy=3.895577928296095" "computed mass error=0.0011304040000368332" "SPLASH=splash10-006x-5950000000-7d5a5e33f9674401ae7d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=NC=NC=2NC=NC12" "computed InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=541" "retention time=4.73195" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.184755024492567" "computed normalized entropy=0.8546200992518544" "computed mass accuracy=0.6329859307709644" "computed mass error=-8.674799997265836E-5" "SPLASH=splash10-000i-0900000000-8a1caac20139822a775b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C1=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3CC=C(C)C)C=5C=CC(OC)=CC5" "computed InChI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1" "retention time=4.611133" "isotope=M + 0" "scan number=532" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4675993093816433" "computed normalized entropy=0.3378602784549583" "computed mass accuracy=0.5956786058294801" "computed mass error=4.0341999999782274E-4" "SPLASH=splash10-0159-0009060000-2bed4859d7d5ac2dc471" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" "isotope=M + 0" "retention time=5.139433" "collision energy spread=15 eV" "scan number=559" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7790526389599517" "computed normalized entropy=0.4439492691838017" "computed mass accuracy=3.7285044985327525" "computed mass error=-0.0018574440000520553" "SPLASH=splash10-000x-1593000000-73f5a7260624021c3e5f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCCO" "computed InChI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=65" "retention time=0.9715667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.9308279546049696" "computed normalized entropy=0.7257671872192535" "computed mass accuracy=3.5373733337374462" "computed mass error=0.0011999400000490823" "SPLASH=splash10-0002-0920000000-5899f39e773d0f6ec877" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C(O)C(N2CCC(CC=3C=CC=CC3)CC2)C" "computed InChI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=309" "retention time=3.361417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4599620901142805" "computed normalized entropy=0.4747326989325168" "computed mass accuracy=0.7507272117146176" "computed mass error=2.4489599996968536E-4" "SPLASH=splash10-056r-0709000000-1b2713ae51e8f7389d8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C=C4)CN5CCN(C)CC5" "computed InChI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" "isotope=M + 0" "retention time=5.1211" "collision energy spread=15 eV" "scan number=558" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.141808778369471" "computed normalized entropy=0.296514066900173" "computed mass accuracy=3.2682438007031354" "computed mass error=0.0016153880000615572" "SPLASH=splash10-0006-0029800000-5db4052b94eaa53f2a66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=N=1C=CNC1" "computed InChI=InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=410" "retention time=4.303167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7997515428361205" "computed normalized entropy=0.3335222984541779" "computed mass accuracy=5.443862055474445" "computed mass error=3.758720000064386E-4" "SPLASH=splash10-014l-9000000000-d7c5b5fc4ade707a596f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C=2C=CC=CC2NC1=C3C(O)=NC=4C=CC=CC43" "computed InChI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+" "isotope=M + 0" "scan number=73" "collision energy spread=15 eV" "retention time=1.06405" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0422478051755215" "computed normalized entropy=0.5275488923001094" "computed mass accuracy=3.7875571350980635" "computed mass error=9.964399999944362E-4" "SPLASH=splash10-03xr-0090000000-b4fc23e1853c94d81e7c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)C2" "computed InChI=InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1" "isotope=M + 0" "retention time=3.155083" "collision energy spread=15 eV" "scan number=325" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9332529139862342" "computed normalized entropy=0.4597845999658969" "computed mass accuracy=0.9215734679429998" "computed mass error=2.691600000161998E-4" "SPLASH=splash10-03fu-0590000000-ce64e2477d0844d60c05" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(O)=NC(C)(C)C" "computed InChI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.46665" "scan number=231" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5638290172358253" "computed normalized entropy=0.486218325786122" "computed mass accuracy=0.5192567871899062" "computed mass error=3.1901600004857755E-4" "SPLASH=splash10-03di-0111749000-0213363deb37e6cd0e32" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" "isotope=M + 0" "scan number=89" "collision energy spread=15 eV" "retention time=1.277567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4262304027663677" "computed normalized entropy=0.3293276890310847" "computed mass accuracy=1.2054592352276925" "computed mass error=2.1106000002646397E-4" "SPLASH=splash10-001i-0900000000-79f5163e63366ecd6a81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" "isotope=M + 0" "retention time=1.136133" "collision energy spread=15 eV" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5463076998863723" "computed normalized entropy=0.7037549624358476" "computed mass accuracy=1.9578403974256484" "computed mass error=-2.8990799998496186E-4" "SPLASH=splash10-0a4i-1900000000-368e30cab9468a138880" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=CC1=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.72805" "scan number=126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1208398919669333" "computed normalized entropy=0.2572675697537019" "computed mass accuracy=3.8350931052311035" "computed mass error=5.60156000005918E-4" "SPLASH=splash10-0002-0900000000-310767129b6539d8939a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=93" "retention time=1.304417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6887965748264078" "computed normalized entropy=0.7686044441000206" "computed mass accuracy=0.8980649175454493" "computed mass error=1.4553600001931954E-4" "SPLASH=splash10-00kf-2900000000-dcf752bbd2a722e83662" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1646" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9880093237339004" "computed normalized entropy=0.2033019469737482" "computed mass accuracy=3.395331293347027" "computed mass error=6.454080000253271E-4" "SPLASH=splash10-001i-0900000000-49eecace7dca468605dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=202" "retention time=2.191483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1250786928568486" "computed normalized entropy=0.7352267704150434" "computed mass accuracy=11.01137476936745" "computed mass error=-0.0022692119999589977" "SPLASH=splash10-0159-0900000000-7b44d192519263e66cbb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C" "computed InChI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" "isotope=M + 0" "scan number=75" "collision energy spread=15 eV" "retention time=1.081733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9899396521279886" "computed normalized entropy=0.3075420444864544" "computed mass accuracy=3.458192782556155" "computed mass error=0.0012383279999994556" "SPLASH=splash10-000i-0900000000-b6d54573e76b98bbc975" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=703" "retention time=5.95215" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.43719920172250903" "computed normalized entropy=0.15768628005141933" "computed mass accuracy=1.3174703926880242" "computed mass error=3.545160000157921E-4" "SPLASH=splash10-000i-0900000000-147497414fb459d6a9e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1C2=C(NC3=C1CCCC3)CCC2" "computed InChI=InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)" "isotope=M + 0" "scan number=351" "collision energy spread=15 eV" "retention time=3.4668" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5437799401963372" "computed normalized entropy=0.345681079677345" "computed mass accuracy=6.743622049250131" "computed mass error=0.001275488000032965" "SPLASH=splash10-000i-0900000000-80e2823f16df257797bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(OC(C)C)=CC=C21)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3" "retention time=0.9459" "isotope=M + 0" "collision energy spread=15 eV" "scan number=63" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6963697021987945" "computed normalized entropy=0.467444461597226" "computed mass accuracy=17.71339296596925" "computed mass error=0.004979628000057801" "SPLASH=splash10-0019-0590000000-66c56abe0e02f94664c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "computed InChI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.170567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.504658810909179" "computed normalized entropy=0.4923069060263357" "computed mass accuracy=1.3150768929463974" "computed mass error=5.644840000513796E-4" "SPLASH=splash10-0a4j-0691400000-7d926f99ce9341ed4f9a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6" "computed InChI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1" "isotope=M + 0" "scan number=522" "retention time=4.82075" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6321720430604176" "computed normalized entropy=0.3521612692361266" "computed mass accuracy=0.492202530651148" "computed mass error=2.8906399995776155E-4" "SPLASH=splash10-000i-0200090000-b488368024d2474f60ba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC(Cl)=C(C1)C2=NC(=N)NC(=N)N2" "computed InChI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)" "isotope=M + 0" "retention time=1.2594" "collision energy spread=15 eV" "scan number=92" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.634688668460904" "computed normalized entropy=0.4269631180292652" "computed mass accuracy=0.2867642232328375" "computed mass error=7.341599996379955E-5" "SPLASH=splash10-0a4i-2390000000-7b88fc2196dd4bcd188c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCC(C)C" "computed InChI=InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" "isotope=M + 0" "scan number=377" "collision energy spread=15 eV" "retention time=4.705417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8942611538103357" "computed normalized entropy=0.645073065930907" "computed mass accuracy=8.03489211188554" "computed mass error=-5.953519999906121E-4" "SPLASH=splash10-0006-9000000000-9226d1b89aea3e63976f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)C(C)CC" "computed InChI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" "isotope=M + 0" "retention time=6.219917" "scan number=743" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6769877743224173" "computed normalized entropy=0.935944697445866" "computed mass accuracy=0.03524551870438832" "computed mass error=-4.655999987335235E-6" "SPLASH=splash10-006t-9100000000-c4ab386174c05057b826" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.1891" "scan number=861" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9590117999051104" "computed normalized entropy=0.9572860433185708" "computed mass accuracy=70.85132412340737" "computed mass error=0.024312476000034167" "SPLASH=splash10-001i-1791000000-1b7ce3078293239cdd54" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "computed InChI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.659733" "scan number=129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6030466675441168" "computed normalized entropy=0.37991319830454284" "computed mass accuracy=8.958105329002152" "computed mass error=0.0018285840000089593" "SPLASH=splash10-000i-1900000000-022fda7f0ea16b003f6b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" "isotope=M + 0" "scan number=570" "collision energy spread=15 eV" "retention time=5.294233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6532053316829578" "computed normalized entropy=0.18228041846609544" "computed mass accuracy=1.8230776971247622" "computed mass error=8.479200000124365E-4" "SPLASH=splash10-0udi-0009000000-3fb43747a68442f523f2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4" "computed InChI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.4852" "scan number=421" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9905646726644076" "computed normalized entropy=0.20045251921351406" "computed mass accuracy=0.8303911265081999" "computed mass error=3.9785600006325694E-4" "SPLASH=splash10-014i-0009000000-79f9572897dcbc38b76b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5" "computed InChI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.7176" "scan number=555" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8628924044099776" "computed normalized entropy=0.18737470485574123" "computed mass accuracy=2.7367458627142374" "computed mass error=-0.0017109440000240284" "SPLASH=splash10-014i-0009000000-44eaad89ae163e9adaa5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1N=C(O)C=2N=CC(O)=NC2N1" "computed InChI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.162766" "scan number=797" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9161046817532248" "computed normalized entropy=0.7075587745653114" "computed mass accuracy=1.6639646679945315" "computed mass error=2.9960000000528453E-4" "SPLASH=splash10-03ei-0900000000-6dcdb0a2e2098cca223f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC(C)C)C1C2=CC=CC3=NON=C32)C)C" "computed InChI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.96025" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2827075279934714" "computed normalized entropy=0.6587011731010559" "computed mass accuracy=4.307934554408298" "computed mass error=0.001603227999964929" "SPLASH=splash10-08gl-0193000000-3243bdb2a690528ad673" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCC1=CC=C(OCCN(C)C)C=C1)C2=CC=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.8437" "scan number=399" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8380427910267734" "computed normalized entropy=0.43410405218458353" "computed mass accuracy=6.588795232933801" "computed mass error=0.002366687999995065" "SPLASH=splash10-00xr-9703000000-40e211fe324901fdfd8d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(N=CN1C2=CC=C(C=C2)N3CCN(C4=CC=C(OCC5OC(OC5)(C6=CC=C(Cl)C=C6Cl)CN7N=CN=C7)C=C4)CC3)C(C)CC" "computed InChI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3" "scan number=66" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9800333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1456722573519715" "computed normalized entropy=0.42073106966987733" "computed mass accuracy=0.024025638503156962" "computed mass error=1.6943999867180537E-5" "SPLASH=splash10-0a4i-0002300900-a0ade2d1a22c60b1c516" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5" "computed InChI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=561" "retention time=5.774267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8184899929672463" "computed normalized entropy=0.27797824942494065" "computed mass accuracy=1.757933560160374" "computed mass error=-0.001046259999952781" "SPLASH=splash10-000i-0090000000-602653893ba2baab8a3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=93" "retention time=1.317067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6582514544684092" "computed normalized entropy=0.24942673547920766" "computed mass accuracy=0.6478196528411768" "computed mass error=1.859600000102546E-4" "SPLASH=splash10-000i-0090000000-30adbf20a4eb15cc56a9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(N1CCN(C2=CC=C(OCC3OC(OC3)(C4=CC=C(Cl)C=C4Cl)CN5C=NC=C5)C=C2)CC1)C" "computed InChI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.856383" "scan number=148" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0856633581765616" "computed normalized entropy=0.41146237430626914" "computed mass accuracy=3.458008992655246" "computed mass error=-0.0018367360000866029" "SPLASH=splash10-001i-0120290000-1c8e0cff31885ec36ea3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)C(C)C" "computed InChI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=262" "retention time=2.844117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9908322954317754" "computed normalized entropy=0.9018944223107133" "computed mass accuracy=5.808229102033751" "computed mass error=6.798840000072914E-4" "SPLASH=splash10-014l-4900000000-04f05c564a95ee1f369b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C=2SC=CC2C(C=3C=CC=CC3C1)=C4CCN(C)CC4" "computed InChI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3" "isotope=M + 0" "retention time=2.929267" "scan number=293" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3938174559749545" "computed normalized entropy=0.4764877361318526" "computed mass accuracy=4.478069335509122" "computed mass error=0.0013887720000411719" "SPLASH=splash10-03dj-8139000000-bdb41867bc49237d1bb0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(O)C(OC)C1OC2OC(C)C(OC3OC(C)C(OC(=O)CC(C)C)C(O)(C)C3)C(N(C)C)C2O)C" "computed InChI=InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.160333" "scan number=184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7809049552171472" "computed normalized entropy=0.3901772784438759" "computed mass accuracy=1.358199893307024" "computed mass error=0.0010681759999897622" "SPLASH=splash10-000i-0400010900-825b60d97d70cb24b1ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "computed InChI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.853433" "scan number=578" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9817135229065957" "computed normalized entropy=0.3396495693762115" "computed mass accuracy=1.2150269849501576" "computed mass error=2.3091599999247592E-4" "SPLASH=splash10-0006-0900000000-c250d21bd83327ea950e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" "retention time=6.53625" "isotope=M + 0" "scan number=729" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6353933647733587" "computed normalized entropy=0.7144156911482423" "computed mass accuracy=1.2829006206032094" "computed mass error=-2.6824399998304216E-4" "SPLASH=splash10-00dm-3900000000-73f020c4140ded3c6e69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC=C4NC=C(C4=C3)CCN)C" "computed InChI=InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3" "isotope=M + 0" "scan number=519" "collision energy spread=15 eV" "retention time=4.972217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.384923584729059" "computed normalized entropy=0.5093670956749085" "computed mass accuracy=2.2163769180210817" "computed mass error=9.134679999647233E-4" "SPLASH=splash10-007k-0905000000-9ac684767d7f8a915efe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C)(C)C)C=CC=1C=CC=CC1C2C(C(=O)OCC)=C(NC(=C2C(=O)OCC)C)C" "computed InChI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+" "isotope=M + 0" "retention time=0.9375666" "collision energy spread=15 eV" "scan number=61" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2906935237585935" "computed normalized entropy=0.5030205203798315" "computed mass accuracy=0.7369480516458571" "computed mass error=3.3622399996602326E-4" "SPLASH=splash10-0udi-0123900000-bc9aeceec574fc906367" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C(O)C" "computed InChI=InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=124" "retention time=1.655533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.45162830959427136" "computed normalized entropy=0.6515619225767207" "computed mass accuracy=1.9373097131679022" "computed mass error=-1.7446400001119855E-4" "SPLASH=splash10-0006-9000000000-be41fd429923b73bf1a3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(SC2)CO" "computed InChI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.60345" "scan number=363" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6964310054981597" "computed normalized entropy=0.20280535832764549" "computed mass accuracy=0.48590908015768036" "computed mass error=1.1178800002653588E-4" "SPLASH=splash10-03di-0900000000-fc45d337ecb487f7e1d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(=C1Cl)C=2N=NC(=N)NC2N" "computed InChI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" "isotope=M + 0" "retention time=2.130083" "collision energy spread=15 eV" "scan number=184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.765368876021588" "computed normalized entropy=0.6275346172185496" "computed mass accuracy=7.317545319348143" "computed mass error=0.0018734160000235534" "SPLASH=splash10-0a4i-1690000000-8c33e786ed9d24495305" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2" "computed InChI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1" "isotope=M + 0" "scan number=73" "retention time=1.070683" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.16369212865412" "computed normalized entropy=0.7829255702153469" "computed mass accuracy=2.4224092589000152" "computed mass error=0.001049620000003415" "SPLASH=splash10-053i-1944000000-2cd63bed97e5b6c19d6b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C(C=C1)C(C2=CC=C(C#N)C=C2)N3N=CN=C3" "computed InChI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.98875" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3955792730579042" "computed normalized entropy=0.37580508685171204" "computed mass accuracy=0.07462897834321258" "computed mass error=-2.1351999976104707E-5" "SPLASH=splash10-014i-0490000000-1f393ed74fd1cf5157af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "scan number=794" "collision energy spread=15 eV" "retention time=6.667717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3674267428545972" "computed normalized entropy=0.8496300057866243" "computed mass accuracy=0.03524551870438832" "computed mass error=-4.655999987335235E-6" "SPLASH=splash10-0006-9000000000-e6103c55020abb81a65a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N1=C2SCCN2CC1C=3C=CC=CC3" "computed InChI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.811433" "scan number=242" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7112711045700753" "computed normalized entropy=0.5440379448811061" "computed mass accuracy=3.9234211786929354" "computed mass error=8.046160000105829E-4" "SPLASH=splash10-0a6r-1940000000-6b325549b80b03b9f8d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N(CCC1)C(C(=N)O)CC" "computed InChI=InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1" "isotope=M + 0" "retention time=1.488117" "collision energy spread=15 eV" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6026738271958665" "computed normalized entropy=0.3747484097647067" "computed mass accuracy=4.112438570897813" "computed mass error=-7.036879999873236E-4" "SPLASH=splash10-004i-4900000000-fd6d157eb696dde33f0c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3" "computed InChI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1" "isotope=M + 0" "retention time=3.19885" "collision energy spread=15 eV" "scan number=325" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4121549363832862" "computed normalized entropy=0.28145827665848355" "computed mass accuracy=4.249259246146075" "computed mass error=0.0016536600000449653" "SPLASH=splash10-0udi-0390000000-4a0e491a220156361ef3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(CC)C3CCC4(O)C#C)C2CC1" "computed InChI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=1.00435" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.9603471572318503" "computed normalized entropy=0.8202340139239988" "computed mass accuracy=0.65812729865116" "computed mass error=-2.0613599997432175E-4" "SPLASH=splash10-06r2-0931000000-788c32fafe2fce261c73" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(OC)C(=C1)C(O)=NCC2N(CC)CCC2" "computed InChI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1" "isotope=M + 0" "retention time=4.36125" "collision energy spread=15 eV" "scan number=481" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1416878531923613" "computed normalized entropy=0.40858283450903865" "computed mass accuracy=1.4707566351317063" "computed mass error=-5.032159999700525E-4" "SPLASH=splash10-03dl-3946000000-acc6031c35695096b679" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)CN(CC)CC" "computed InChI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)" "retention time=2.135033" "scan number=203" "isotope=M + 0" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3527165183089171" "computed normalized entropy=0.3440428555758797" "computed mass accuracy=9.825021217570168" "computed mass error=0.002310676000007561" "SPLASH=splash10-000i-9000000000-5014490f0be4e78dd24f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=C(C)C1CC=C(C)CC1" "computed InChI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" "isotope=M + 0" "scan number=62" "collision energy spread=15 eV" "retention time=0.92045" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6931471805599453" "computed normalized entropy=1.0" "computed mass accuracy=10.767164244278987" "computed mass error=-0.0014765119999822218" "SPLASH=splash10-0a4o-9000000000-893d8151186383a89b6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1OC(CN=C(O)C)CN1C2=CC=C(C(F)=C2)N3CCOCC3" "computed InChI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=83" "retention time=1.158567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.776971814291431" "computed normalized entropy=0.6733204038094096" "computed mass accuracy=1.5959114196572601" "computed mass error=5.39660000015374E-4" "SPLASH=splash10-000j-0973000000-0eec53cc2ff1fe504050" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC=CC2)C=3C=CC=CC3C1(CC=4C=CN=CC4)CC=5C=CN=CC5" "computed InChI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.19155" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3257501301616066" "computed normalized entropy=0.44280827379289256" "computed mass accuracy=1.4322844088759168" "computed mass error=5.617080000206442E-4" "SPLASH=splash10-0fdo-3069000000-fa4e949a4891a47cbb7e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CCCCC1SSCC1" "computed InChI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)" "isotope=M + 0" "retention time=1.148183" "collision energy spread=15 eV" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9818361377804403" "computed normalized entropy=0.7018570029849164" "computed mass accuracy=2.027979222460504" "computed mass error=4.1790000003061323E-4" "SPLASH=splash10-0udi-2900000000-20f8a6d5a925c6d1c0fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1" "computed InChI=InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=88" "retention time=1.202133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.91545840741339" "computed normalized entropy=0.5124739752394485" "computed mass accuracy=6.088071373266413" "computed mass error=0.0015651360000106251" "SPLASH=splash10-000i-0910000000-da55139c7db4e9f42c5e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3" "computed InChI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=181" "retention time=2.19415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2299470372004326" "computed normalized entropy=0.4626175892114161" "computed mass accuracy=1.3154356779768088" "computed mass error=4.448959999763247E-4" "SPLASH=splash10-014j-8093000000-6a856e8d5ed7b4146cf5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(C1=CC=C(Cl)C=C1)CN(C)CCCN2C=3C=CC=CC3CCC=4C=CC=CC42" "computed InChI=InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" "isotope=M + 0" "scan number=164" "collision energy spread=15 eV" "retention time=2.01555" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1857076678649068" "computed normalized entropy=0.5396388153014318" "computed mass accuracy=4.454254978511285" "computed mass error=-0.0018671639999752188" "SPLASH=splash10-00di-0190100000-3aee3f39e097eddf064f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(Cl)=C1OC(C2=NCCN2)C" "computed InChI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.774017" "scan number=241" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5904820515696325" "computed normalized entropy=0.3853720046850995" "computed mass accuracy=0.171263191572048" "computed mass error=-4.436400001850416E-5" "SPLASH=splash10-0002-9000000000-45cacd45ce1e1f6a1f1b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCN(CC4=CC=C(OC)C(OC)=C4OC)CC3" "computed InChI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=144" "retention time=1.745" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.86691230981151" "computed normalized entropy=0.4708312006981425" "computed mass accuracy=3.569113235080619" "computed mass error=0.001674740000055408" "SPLASH=splash10-0fsi-0930100000-c1da47867e6763cc2fbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=CN2CCCCC(=O)C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.0929" "scan number=76" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7071890119856659" "computed normalized entropy=0.37846202248580024" "computed mass accuracy=4.777290777395716" "computed mass error=0.0013335639999922932" "SPLASH=splash10-001m-9600000000-c2cc1f904d4f5bec83a9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)N1CCC(=C2C=3N=CC=CC3CCC=4C=C(Cl)C=CC42)CC1" "computed InChI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3" "isotope=M + 0" "retention time=1.005817" "scan number=68" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4865921721185318" "computed normalized entropy=0.4370790651943988" "computed mass accuracy=1.091847240897225" "computed mass error=4.1834399996787397E-4" "SPLASH=splash10-001i-0019000000-3ca5779d600f31e012a0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3Cl)C2C1" "computed InChI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.242183" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.26964996854911" "computed normalized entropy=0.450021546059063" "computed mass accuracy=4.021799231027538" "computed mass error=0.0012910800000440759" "SPLASH=splash10-004i-0193000000-adb638597d9febcaa645" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "computed InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=96" "retention time=1.285517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1435533192296194" "computed normalized entropy=0.5823376383868117" "computed mass accuracy=2.4504638200900923" "computed mass error=0.0010369639999794344" "SPLASH=splash10-0a4i-0592100000-d3f9bdd5b3ac7c5eafab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C" "computed InChI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9844167" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7490620190880266" "computed normalized entropy=0.5665797345763567" "computed mass accuracy=2.58360180479797" "computed mass error=-0.0012070120000089446" "SPLASH=splash10-014i-0592000000-dd0247b2fad6fcab162d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2OC=3C=CC=CC3N=C(C2C1)N4CCN(C)CC4" "computed InChI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.32725" "scan number=216" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3028807309273076" "computed normalized entropy=0.4429897174273387" "computed mass accuracy=1.1706761064109596" "computed mass error=3.841240000497237E-4" "SPLASH=splash10-00di-0092000000-06a345284c3566add135" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C" "computed InChI=InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.09055" "scan number=76" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8776142496480563" "computed normalized entropy=0.7988389158763389" "computed mass accuracy=0.9289083495943732" "computed mass error=2.295640000511412E-4" "SPLASH=splash10-0udi-0590000000-2e38801b7e2d5328834b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C2=NC=CN=C2N1" "computed InChI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" "isotope=M + 0" "scan number=237" "collision energy spread=15 eV" "retention time=2.581733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.687623817204043" "computed normalized entropy=0.6791497851028016" "computed mass accuracy=0.5976219213904541" "computed mass error=9.863200000381767E-5" "SPLASH=splash10-00dl-5900000000-30dd9ba75566128dcec0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CCCCN" "computed InChI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1109" "retention time=9.165934" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7774098970325853" "computed normalized entropy=0.3738551343956369" "computed mass accuracy=4.783345489509861" "computed mass error=-7.036879999873236E-4" "SPLASH=splash10-001i-9000000000-db6a0797827f3abb8cdd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "scan number=729" "collision energy spread=15 eV" "retention time=7.13885" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4694310192126558" "computed normalized entropy=0.5728889012712958" "computed mass accuracy=1.8167029600131068" "computed mass error=3.307880000136265E-4" "SPLASH=splash10-000f-7900000000-1e016ff3ce0675a37324" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=CC(=N)O" "computed InChI=InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.1163" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6730116674958146" "computed normalized entropy=0.9709505951566237" "computed mass accuracy=130.81480817661176" "computed mass error=0.01518098000001089" "SPLASH=splash10-00kr-9600000000-3468b8342b12a52eb789" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1C=COC(=C1O)C" "computed InChI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3" "isotope=M + 0" "retention time=1.033283" "collision energy spread=15 eV" "scan number=72" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2120586267244478" "computed normalized entropy=0.6764627995780259" "computed mass accuracy=2.125745934038432" "computed mass error=-2.700519999905282E-4" "SPLASH=splash10-004i-4900000000-aa92125c58514d72564e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=C=1C=CC2=C(C1)C3C=4C=CC=CC4C2(CCCNC)CC3" "computed InChI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=257" "retention time=2.7877" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9849349535768734" "computed normalized entropy=0.5421898634250655" "computed mass accuracy=4.939989223433686" "computed mass error=0.0013742640000486972" "SPLASH=splash10-0gdl-0790000000-8cf63298c0d97546c633" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C" "computed InChI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=440" "retention time=4.1235" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.279993533214319" "computed normalized entropy=0.6503503982265703" "computed mass accuracy=6.780213732343043" "computed mass error=0.0022114039999792112" "SPLASH=splash10-004i-1948000000-77435cd3a6375788f398" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2C(C)CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1" "computed InChI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=1.005833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.037546762771022" "computed normalized entropy=0.6291113063560312" "computed mass accuracy=1.79840332179675" "computed mass error=-6.208839999430893E-4" "SPLASH=splash10-006t-2935000000-5d1ec465303019200b7e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1(C(=O)C)CCC2C3C=C(C4=CC(=O)CCC4(C)C3CCC21C)C)C" "computed InChI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=64" "retention time=0.9660667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.7626369689306585" "computed normalized entropy=0.7088257758313039" "computed mass accuracy=2.4283894252547564" "computed mass error=-9.355039999832115E-4" "SPLASH=splash10-01di-0392000000-8bb43b0c9bfed876698a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "computed InChI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)" "isotope=M + 0" "scan number=77" "collision energy spread=15 eV" "retention time=1.138517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8831298180752425" "computed normalized entropy=0.5107000154901539" "computed mass accuracy=6.632556942525712" "computed mass error=0.001546248000011019" "SPLASH=splash10-05gi-0900000000-d4d86e53a85c3fab5655" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CCC(C)CC2" "computed InChI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3" "isotope=M + 0" "scan number=201" "collision energy spread=15 eV" "retention time=2.210217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.250782409069216" "computed normalized entropy=0.3780766689152121" "computed mass accuracy=2.2010141709113786" "computed mass error=5.814560000203528E-4" "SPLASH=splash10-00xr-0910000000-1e16f3ad2f537aa68b68" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC12CC3CC(C)(C1)CC(C)(C3)C2" "computed InChI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.242917" "scan number=449" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.699739662825327" "computed normalized entropy=0.40718303140758233" "computed mass accuracy=9.015214542754288" "computed mass error=0.0016243280000196592" "SPLASH=splash10-08fr-0900000000-92b3547084260d7d8744" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C(=NC(=CC1OC)C)N2N=C(C=C2OC)C" "computed InChI=InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=71" "retention time=1.0369" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.100696529913459" "computed normalized entropy=0.5729673559952395" "computed mass accuracy=6.159873834886064" "computed mass error=0.0014483120000079452" "SPLASH=splash10-00di-0890000000-f0227d304139ff4e10ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)C2N(C)CCCC2" "computed InChI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)" "isotope=M + 0" "retention time=3.153617" "collision energy spread=15 eV" "scan number=296" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1351521537780043" "computed normalized entropy=0.28326872294052896" "computed mass accuracy=4.493360347194722" "computed mass error=0.0011106759999961469" "SPLASH=splash10-0002-9000000000-e17ff2b5cb08dfdeae7f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)OCC(C)(COC(=N)O)CCC" "computed InChI=InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "retention time=1.144117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7161526591763356" "computed normalized entropy=0.5552019052057315" "computed mass accuracy=2.587196447904535" "computed mass error=5.669440000133363E-4" "SPLASH=splash10-0a4i-9100000000-e54bdd5857a164498ca2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=S(C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCC4N(C)CCCC4)C" "computed InChI=InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=448" "retention time=4.2628" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0904369253148207" "computed normalized entropy=0.4224163167381063" "computed mass accuracy=1.4685224193487023" "computed mass error=5.685480000465759E-4" "SPLASH=splash10-009j-4519000000-495b71fb3623dbbdee11" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N(C)C)C" "computed InChI=InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=162" "retention time=1.988383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8230880446504902" "computed normalized entropy=0.41250601873033493" "computed mass accuracy=0.1918530472632059" "computed mass error=5.9516000021631044E-5" "SPLASH=splash10-014i-1590000000-e212109eab5f95478059" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=C=1C=CC(=CC1)CC(NC)C" "computed InChI=InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1" "isotope=M + 0" "scan number=315" "collision energy spread=15 eV" "retention time=3.33495" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8156500491701378" "computed normalized entropy=0.15240502061671202" "computed mass accuracy=4.492954031470524" "computed mass error=6.745200000182194E-4" "SPLASH=splash10-0006-9000000000-9598a37585fca1159820" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C1C=2C=CC=CC2N=C(N1C=3C=CC=CC3C)C" "computed InChI=InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3" "isotope=M + 0" "scan number=68" "retention time=0.99245" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2861405772449976" "computed normalized entropy=0.226155468708197" "computed mass accuracy=8.007856008300351" "computed mass error=0.0020109320000187836" "SPLASH=splash10-0udi-0390000000-311722172995012de626" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1" "isotope=M + 0" "retention time=7.079484" "collision energy spread=15 eV" "scan number=835" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3475163019948817" "computed normalized entropy=0.5253578586551445" "computed mass accuracy=19583.57472233423" "computed mass error=3.017419568000008" "SPLASH=splash10-066r-9100000000-62a7b1e4e3271477bf4d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "scan number=577" "collision energy spread=15 eV" "retention time=7.0705" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.190305490776853" "computed normalized entropy=0.40782966182147407" "computed mass accuracy=3.502596999306012" "computed mass error=-5.255920000024616E-4" "SPLASH=splash10-08fr-9100000000-8cc8c54709d53d89b6ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C(N)CCS(=O)C" "computed InChI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1026" "retention time=8.15245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4138732233293665" "computed normalized entropy=0.7265871057899378" "computed mass accuracy=6.866591870667566" "computed mass error=-0.0011402119999672777" "SPLASH=splash10-0a4i-9100000000-b03227c3dde8ee858ffb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(=O)N1C)(CC=C)C(C#CCC)C" "computed InChI=InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=741" "retention time=6.5484" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5211354035470899" "computed normalized entropy=0.9451345664192399" "computed mass accuracy=2.9701474274196347" "computed mass error=7.815640000217172E-4" "SPLASH=splash10-0079-3900000000-961c2c2e1481987ae665" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC=3C(N=C2)=NC(=N)NC3N)C(=O)O" "computed InChI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" "isotope=M + 0" "scan number=933" "collision energy spread=15 eV" "retention time=7.374917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2354098133519997" "computed normalized entropy=0.43604545910520986" "computed mass accuracy=0.2377000505189014" "computed mass error=1.0819599998512786E-4" "SPLASH=splash10-0a4i-0409000000-d252c5c0f8297eade31b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C1=CC(OC)=CC=C1OC)C(N)C" "computed InChI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3" "isotope=M + 0" "retention time=4.750817" "scan number=455" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1474290089806174" "computed normalized entropy=0.5992507915093781" "computed mass accuracy=0.37994005526881286" "computed mass error=8.059600003207379E-5" "SPLASH=splash10-03fv-0900000000-d3b6722364cf19996170" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)C(O)C" "computed InChI=InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" "isotope=M + 0" "retention time=5.861483" "collision energy spread=15 eV" "scan number=584" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=21.24599404739425" "computed mass error=0.0025298200000065663" "SPLASH=splash10-014i-0900000000-c32a93ee8130e6925701" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(OC)C1=CC(O)=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=103" "retention time=1.4344" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.5285910619464866" "computed normalized entropy=0.7921679265813732" "computed mass accuracy=2.428373791971929" "computed mass error=-4.4935599996165365E-4" "SPLASH=splash10-006x-9700000000-3f5d585f14ea5eb8b141" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC)CN" "computed InChI=InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.97635" "scan number=565" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9002560512685369" "computed normalized entropy=0.8194483718728035" "computed mass accuracy=1.8262659877173042" "computed mass error=-1.644640000080244E-4" "SPLASH=splash10-0006-9000000000-794afeb6d957a02af9d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1" "computed InChI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.045467" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3590963610076425" "computed normalized entropy=0.6454827141843126" "computed mass accuracy=0.8448987505493033" "computed mass error=-2.561999999670661E-4" "SPLASH=splash10-0k92-4932000000-2f4df90a4eccd4a5eed8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C(N)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1" "isotope=M + 0" "scan number=432" "retention time=4.23335" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.87736904040981" "computed normalized entropy=0.5022833027366516" "computed mass accuracy=6.531037271782119" "computed mass error=0.001280724000025657" "SPLASH=splash10-000i-1900000000-1f76e4dae5dfd21bc106" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C(C)CN=C(O)C1(CC)CC" "computed InChI=InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)" "isotope=M + 0" "retention time=1.079617" "collision energy spread=15 eV" "scan number=76" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.669303872458307" "computed normalized entropy=0.6493276029998305" "computed mass accuracy=2.198326425182167" "computed mass error=-4.047839999827829E-4" "SPLASH=splash10-056r-6900000000-0940f7d18e7dec0e1bf4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=N(=O)C1=CN=C(N1CCO)C" "computed InChI=InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.17585" "scan number=84" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.922987949961626" "computed normalized entropy=0.5325482319129899" "computed mass accuracy=0.971386894417297" "computed mass error=-1.671480000027259E-4" "SPLASH=splash10-0059-9800000000-050aa3e7dd2511cb77d2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CCC2C(C=CC3=CCCC(OC(=O)C(C)CC)C32)C)CC(O)C1" "computed InChI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.9982333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.273333729892718" "computed normalized entropy=0.6116256537926327" "computed mass accuracy=3.06661919487736" "computed mass error=0.0011998120000384915" "SPLASH=splash10-052r-0940000000-c57184043a6f7ea7ee0b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC=1C=CC=CC1C2=NCC3=CN=C(N3C=4C=CC(Cl)=CC24)C" "computed InChI=InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=98" "retention time=1.311533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.6011670186967795" "computed normalized entropy=0.5978581141645664" "computed mass accuracy=5.583425052109661" "computed mass error=0.0018206839999947988" "SPLASH=splash10-0006-0092000000-4a5785e14dc6b7f2539c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2C(=C3C(C4=CC=C(C=C4)N(C)C)CC5(C)C(CCC5(O)C#CC)C3CC2)CC1" "computed InChI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1" "isotope=M + 0" "scan number=67" "retention time=1.001883" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.37425100450208" "computed normalized entropy=0.7481906803101501" "computed mass accuracy=1.2907139296777745" "computed mass error=-5.5536000002121E-4" "SPLASH=splash10-0089-0974500000-169306d7799d7bf576b7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCN1CC(O)C(O)C(O)C1CO" "computed InChI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1" "retention time=7.8432" "isotope=M + 0" "scan number=999" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2503643583412005" "computed normalized entropy=0.7786446604467684" "computed mass accuracy=4.0777235508340555" "computed mass error=-8.486440000012863E-4" "SPLASH=splash10-0595-4910000000-3e82d3bf011cf1cfbf25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N(CC)CC)C1(C=2C=CC=CC2)CC1CN" "computed InChI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1" "isotope=M + 0" "retention time=3.391533" "collision energy spread=15 eV" "scan number=325" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6821916288636647" "computed normalized entropy=0.5501708856170943" "computed mass accuracy=4.088801144184532" "computed mass error=0.001010676000021249" "SPLASH=splash10-0fai-2950000000-df63b23fe29bfd904ebc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC(C=2C=CN=CC2)=C(N=C1O)C" "computed InChI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=128" "retention time=1.648383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4755160261823574" "computed normalized entropy=0.6122890515578939" "computed mass accuracy=7.836969872732522" "computed mass error=0.0016620920000036676" "SPLASH=splash10-03di-0970000000-3d7908d0a309c48290c0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=C2C1N3CCN(C)CC3C=4C=CC=CC4C2" "computed InChI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3" "retention time=3.2838" "isotope=M + 0" "collision energy spread=15 eV" "scan number=317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.704771079047253" "computed normalized entropy=0.5202986676302179" "computed mass accuracy=5.734721886759634" "computed mass error=0.0015263920000165854" "SPLASH=splash10-0002-2940000000-f76dee28b7b34b7da901" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NCCN1CCOCC1)C2=CC=C(Cl)C=C2" "computed InChI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.16355" "scan number=196" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6826051881667539" "computed normalized entropy=0.3686408480650223" "computed mass accuracy=0.6262827227470876" "computed mass error=1.6853599998967184E-4" "SPLASH=splash10-001r-0900000000-6f3be355a8838e02528d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(CC(=N)O)C(C=1C=CC=CC1)C=2C=CC=CC2" "computed InChI=InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=96" "retention time=1.277183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1904608116117772" "computed normalized entropy=0.4790766734490172" "computed mass accuracy=8.297508974160246" "computed mass error=0.002274279999994633" "SPLASH=splash10-014i-0900000000-70a4157459f6bde4b893" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1877" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.076480037138695" "computed normalized entropy=0.998575817361642" "computed mass accuracy=5.497423887213059" "computed mass error=0.001964240000006612" "SPLASH=splash10-0fy9-2966000000-3063e675e97f2a397721" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=FC1=CC=C(C=C1)CN2CCOC(CN=C(O)C=3C=C(Cl)C(N)=CC3OCC)C2" "computed InChI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.273217" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4552290461609991" "computed normalized entropy=0.41267165849963633" "computed mass accuracy=7.050383604022287" "computed mass error=0.0029764399999976376" "SPLASH=splash10-0002-0900100000-37d7fb90d83672696f87" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CC4NCCCC4C3)C5CC5" "computed InChI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=511" "retention time=4.500667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7427308155322447" "computed normalized entropy=0.5270421389625264" "computed mass accuracy=4.8224955573711235" "computed mass error=0.001939531999994415" "SPLASH=splash10-0f89-0029400000-1b5835b3fa0484bc8e2d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N=C(OC)C1NC2=NCCN2)C" "computed InChI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=335" "retention time=3.439983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2146698095655935" "computed normalized entropy=0.5025665773785086" "computed mass accuracy=0.3565592258695031" "computed mass error=8.631600002217965E-5" "SPLASH=splash10-0006-2490000000-3ba4e6b05d9974f5489b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C" "computed InChI=InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=960" "retention time=7.960333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8423797636280086" "computed normalized entropy=0.7557108572256533" "computed mass accuracy=0.48437990252755725" "computed mass error=1.2211600002842715E-4" "SPLASH=splash10-004m-8930000000-81ad605812a2397027cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3" "computed InChI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.044283" "scan number=284" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2660955100520712" "computed normalized entropy=0.4299954996555908" "computed mass accuracy=2.6431463997742686" "computed mass error=-8.432799999695817E-4" "SPLASH=splash10-014i-0119000000-d95b7308e9ae3f718161" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N(C)C" "computed InChI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" "isotope=M + 0" "scan number=936" "collision energy spread=15 eV" "retention time=8.554317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0304348697543286" "computed normalized entropy=0.5858596634885197" "computed mass accuracy=2.6984092606296453" "computed mass error=5.48184000024321E-4" "SPLASH=splash10-00di-9310000000-d2243d298c592a17d242" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=CN(C)C" "computed InChI=InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.166617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0775563270668007" "computed normalized entropy=0.9808340377961401" "computed mass accuracy=7.428458239432658" "computed mass error=5.501560000027439E-4" "SPLASH=splash10-006y-9000000000-4d67a85fb8e9523288fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CN(C)C" "computed InChI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" "isotope=M + 0" "retention time=7.39915" "collision energy spread=15 eV" "scan number=894" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4533371699363129" "computed normalized entropy=0.21800909563925197" "computed mass accuracy=2.9261758638239175" "computed mass error=-3.045280000009143E-4" "SPLASH=splash10-0a4i-9000000000-1a86dbf522bb0a8b181e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CNC(=O)C=1OC=CC1" "computed InChI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.9595" "scan number=411" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3624061222380967" "computed normalized entropy=0.13382548155517682" "computed mass accuracy=6.961179368108517" "computed mass error=-0.0011837039999988974" "SPLASH=splash10-0002-9000000000-235ca7804cb1678054e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(O)C=C1)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "retention time=0.9727167" "collision energy spread=15 eV" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.115455778899105" "computed normalized entropy=0.7977149962950943" "computed mass accuracy=5.285438659064889" "computed mass error=0.0020945759999904112" "SPLASH=splash10-03y1-1930000000-cd809d903f0de9dbc6dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1=CC=C2C=3C=CC=CC3CC2=C1)C" "computed InChI=InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" "isotope=M + 0" "retention time=4.606433" "collision energy spread=15 eV" "scan number=451" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5802269394470945" "computed normalized entropy=0.7093239379493284" "computed mass accuracy=23.159278506409525" "computed mass error=-0.0051900359999876855" "SPLASH=splash10-0ce9-0920000000-a50938a5cfbd1d6b4b15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC4CCCC4O)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11?,12-,15+/m0/s1" "isotope=M + 0" "scan number=388" "collision energy spread=15 eV" "retention time=3.7212" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3635164975373812" "computed normalized entropy=0.3085688348051283" "computed mass accuracy=5.83600349371885" "computed mass error=0.002055227999960607" "SPLASH=splash10-00di-0091000000-12aab95f60cfe96e49af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "computed InChI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" "isotope=M + 0" "retention time=1.429217" "collision energy spread=15 eV" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0486366103647233" "computed normalized entropy=0.4519782993091057" "computed mass accuracy=1.352324438919678" "computed mass error=2.963120000174513E-4" "SPLASH=splash10-03di-0900000000-886f2abcf94e3ffef8f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(N1C(=O)CCCCC1)C" "computed InChI=InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3" "isotope=M + 0" "retention time=2.130667" "collision energy spread=15 eV" "scan number=184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=4.514097264993166" "computed mass error=-7.046559999821511E-4" "SPLASH=splash10-000i-9000000000-38e17554193dd13dc9f1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C(N=C(O)C)CC(C)C" "computed InChI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" "isotope=M + 0" "retention time=2.130667" "collision energy spread=15 eV" "scan number=184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8216163814856634" "computed normalized entropy=0.3739337298337254" "computed mass accuracy=4.99300448649909" "computed mass error=-8.69339999951535E-4" "SPLASH=splash10-000i-9000000000-1bbe922004d9d3cad9b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.844117" "scan number=262" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6641650531590053" "computed normalized entropy=0.6270843913841561" "computed mass accuracy=1.5446357284421315" "computed mass error=3.816920000474511E-4" "SPLASH=splash10-0a5j-0900000000-7ce0ba4ebb89a0aa6a9a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)C" "computed InChI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.779233" "scan number=556" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7721006476661929" "computed normalized entropy=0.5569528877275867" "computed mass accuracy=3.17379837664731" "computed mass error=-4.1914799999176466E-4" "SPLASH=splash10-0006-9000000000-bcbc1b15a23596134e9b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.2268" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3221344128091694" "computed normalized entropy=0.4574271144178079" "computed mass accuracy=4.38659028973697" "computed mass error=0.0012505160000273463" "SPLASH=splash10-000i-0090000000-484d07962d539fa8d8c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CS" "computed InChI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" "isotope=M + 0" "scan number=394" "collision energy spread=15 eV" "retention time=5.044483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.945465055428417" "computed normalized entropy=0.5081345714990255" "computed mass accuracy=3.597651749044027" "computed mass error=-5.901479999579351E-4" "SPLASH=splash10-004i-9200000000-1e2bd585b7c66db6eb8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(N=C(O)C)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=540" "retention time=4.8028" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7404566295987489" "computed normalized entropy=0.35608436917182373" "computed mass accuracy=0.2139087525542223" "computed mass error=-6.120000000464643E-5" "SPLASH=splash10-03di-0900000000-3b97155ee5984b252ac0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=775" "retention time=6.912667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1488707250704406" "computed normalized entropy=0.7935121454527776" "computed mass accuracy=6.363019921913688" "computed mass error=-0.001413199999973358" "SPLASH=splash10-000i-3900000000-8b8573e011823305800d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CN=CN1" "computed InChI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=949" "retention time=7.716817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4940291910448489" "computed normalized entropy=0.4107199459867166" "computed mass accuracy=4.456540066559362" "computed mass error=8.827880000126243E-4" "SPLASH=splash10-03di-1900000000-f041afc2138c6103eb99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.7583" "scan number=804" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7721143526709646" "computed normalized entropy=0.9106866283272526" "computed mass accuracy=3.9928301953854133" "computed mass error=8.86800000017729E-4" "SPLASH=splash10-004r-3900000000-321cebf995ca9e1f6a67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CCSC" "computed InChI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=316" "retention time=3.19205" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1485680112451786" "computed normalized entropy=0.7172096219053054" "computed mass accuracy=1.6125646381851315" "computed mass error=3.097240000045076E-4" "SPLASH=splash10-0pb9-9700000000-303d74719ef5ed0455d9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1" "computed InChI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.539783" "scan number=895" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6544363554796702" "computed normalized entropy=0.40662417010539176" "computed mass accuracy=75.26622784912529" "computed mass error=0.023342811999953028" "SPLASH=splash10-000i-0900000000-917e097181d93740625a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.56685" "scan number=234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9234278422662243" "computed normalized entropy=0.2771221992667165" "computed mass accuracy=1.5342689568090482" "computed mass error=-3.1927599997061407E-4" "SPLASH=splash10-00di-0900000000-39ce646c20b9eff963ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N1=CNC(=C1)CCNC" "computed InChI=InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.168817" "scan number=847" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8447609278757822" "computed normalized entropy=0.5035430289059478" "computed mass accuracy=2.9607096465952605" "computed mass error=-3.7335199999688484E-4" "SPLASH=splash10-000t-9000000000-42922780f17792952cc3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CN=C(O)OCC=1C=CC=CC1" "computed InChI=InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.394233" "scan number=869" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6761097490663344" "computed normalized entropy=0.9354546622200657" "computed mass accuracy=7.063357492962145" "computed mass error=-0.0014838319999910254" "SPLASH=splash10-05fu-0900000000-cff104308bf7e156d7a5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)OCC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=86" "retention time=1.200333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2823797172568902" "computed normalized entropy=0.11009173200064816" "computed mass accuracy=0.6916999981928637" "computed mass error=-1.8408799996905145E-4" "SPLASH=splash10-0006-9000000000-599ca4898f054b6fe9a5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CN=C(O)C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=303" "retention time=3.02975" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0449632778715536" "computed normalized entropy=0.3207281508319333" "computed mass accuracy=1.6051319502896986" "computed mass error=3.307880000136265E-4" "SPLASH=splash10-0f89-0900000000-7b8f3a074249489c3323" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N#CN=C(NC=1C=NC=CC1)NC(C)(C)CC" "computed InChI=InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.17305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8816869230396809" "computed normalized entropy=0.43582909172121703" "computed mass accuracy=2.707038318524866" "computed mass error=6.284559999869543E-4" "SPLASH=splash10-00dj-0900000000-fb58e5538814882dfaa5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=NC1CCCCC1" "computed InChI=InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)" "retention time=1.08335" "isotope=M + 0" "collision energy spread=15 eV" "scan number=72" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1543231772397269" "computed normalized entropy=0.5253551180640613" "computed mass accuracy=0.8583755312369571" "computed mass error=1.09964000017726E-4" "SPLASH=splash10-052b-9000000000-0469f49a9bde5669e5fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N=CO)CCSC" "computed InChI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=408" "retention time=4.018617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.917675123224381" "computed normalized entropy=0.7266515591398517" "computed mass accuracy=8.650363911046938" "computed mass error=-0.0015402119999805564" "SPLASH=splash10-03e9-9200000000-432567ba9faa3feb7128" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C1=CC(OC)=CC=C1N=CO)CCN=C(O)C" "computed InChI=InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.209233" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8366740991752035" "computed normalized entropy=0.5358984968946782" "computed mass accuracy=0.818532090339988" "computed mass error=2.1700799999280207E-4" "SPLASH=splash10-01ri-0900000000-f311b30d86a5a5bbe55d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CN=C(O)C(C)C" "computed InChI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)" "isotope=M + 0" "retention time=3.435567" "collision energy spread=15 eV" "scan number=312" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8876250393860754" "computed normalized entropy=0.4953929668743381" "computed mass accuracy=0.21075949542903227" "computed mass error=3.078800000366755E-5" "SPLASH=splash10-0006-9000000000-710f0fec5f88c9d84f4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CN=C(O)CC(C)C" "computed InChI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=252" "retention time=2.7537" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0514663741422627" "computed normalized entropy=0.4099365046266923" "computed mass accuracy=3.2435228043923043" "computed mass error=-5.192759999488317E-4" "SPLASH=splash10-0a4i-9000000000-167ad1047c09eb383e81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=1C=CC=CC1NC" "computed InChI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.1163" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2477088298158994" "computed normalized entropy=0.5206056787438093" "computed mass accuracy=0.029775643528364242" "computed mass error=-4.527999976744468E-6" "SPLASH=splash10-05q9-4900000000-6e3cf82a314d42af0093" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CCC(NC)C(=O)O" "computed InChI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)" "isotope=M + 0" "retention time=7.9712" "collision energy spread=15 eV" "scan number=867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4881866955430345" "computed normalized entropy=0.4967689231379553" "computed mass accuracy=1.9507343451106078" "computed mass error=3.1616800001188494E-4" "SPLASH=splash10-0002-9100000000-9629ca9cd8263dd217a9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC=1N=CN(C1)C" "computed InChI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1127" "retention time=9.020583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1399084064134937" "computed normalized entropy=0.7267626945419986" "computed mass accuracy=7.658201986896442" "computed mass error=-0.0013025919999734015" "SPLASH=splash10-006t-9600000000-d794f04a08d5ee31db88" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(NC)C(C)CC" "computed InChI=InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=701" "retention time=6.068133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.175172913307821" "computed normalized entropy=0.5403684150913455" "computed mass accuracy=5.784897726921288" "computed mass error=8.452800000213756E-4" "SPLASH=splash10-0udl-9500000000-5cf5f683e0026e7dba67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=FC1=CC=C(C=C1)C2CCN(C)CC2COC3=CC=C4OCOC4=C3" "computed InChI=InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1" "isotope=M + 0" "retention time=2.29925" "collision energy spread=15 eV" "scan number=213" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.093305989826172" "computed normalized entropy=0.5800617114355765" "computed mass accuracy=4.510063713198767" "computed mass error=0.0015522159999932228" "SPLASH=splash10-052f-7957000000-1daa1e296ec3290daac9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C)CCC1" "computed InChI=InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "scan number=812" "collision energy spread=15 eV" "retention time=6.835633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0228273399983907" "computed normalized entropy=0.317759179181841" "computed mass accuracy=3.4945551319418984" "computed mass error=-4.5459199998276745E-4" "SPLASH=splash10-001i-9000000000-daf1025203ab5a3b9c68" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(NC)CO" "computed InChI=InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)" "isotope=M + 0" "retention time=7.69885" "collision energy spread=15 eV" "scan number=811" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7924423668333439" "computed normalized entropy=0.5716263364103891" "computed mass accuracy=0.15947961731468988" "computed mass error=-1.9147999992696896E-5" "SPLASH=splash10-0a4i-9000000000-6746f88be75ff5efbf8c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(O)C" "computed InChI=InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1" "collision energy spread=15 eV" "scan number=766" "retention time=7.404317" "isotope=M + 2" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3158795559569538" "computed normalized entropy=0.6762283225645221" "computed mass accuracy=4.99112100559849" "computed mass error=-6.692119999911483E-4" "SPLASH=splash10-00di-9000000000-8180cda214e6d728db61" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(NC)C(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)" "isotope=M + 0" "scan number=663" "collision energy spread=15 eV" "retention time=6.673833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5592237306365806" "computed normalized entropy=0.4540563600819687" "computed mass accuracy=2.992710952238858" "computed mass error=3.953440000259434E-4" "SPLASH=splash10-000i-9000000000-5e6f53cd12a500956977" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(=NCCC1=CN=CN1)C" "computed InChI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=673" "retention time=5.672633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7895497512870946" "computed normalized entropy=0.38531419730796906" "computed mass accuracy=5.113490425060909" "computed mass error=-7.879719999834833E-4" "SPLASH=splash10-0002-9200000000-3515f7d4244e52cc5e07" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N(C)[Si](C)(C)C(C)(C)C)C(F)(F)F" "computed InChI=InChI=1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3" "isotope=M + 0" "retention time=1.971517" "collision energy spread=15 eV" "scan number=167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8890157971089471" "computed normalized entropy=0.3206446704402567" "computed mass accuracy=86.10180677146376" "computed mass error=0.02084861400001614" "SPLASH=splash10-03di-1900000000-1d026f268c1c4c7331c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C1=CC=C(C=C1)NS(=O)(=O)C)C2CCN(CCC3=NC(=CC=C3)C)CC2" "computed InChI=InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.067" "scan number=304" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6707915305958747" "computed normalized entropy=0.45247457867365837" "computed mass accuracy=2.2658101796577204" "computed mass error=9.112760000107301E-4" "SPLASH=splash10-0f6t-0190300000-523f0a66e3358ae4a29d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(=NC2=C1N=CN2C3OC(CO)C(O)C3O)N(C)C" "computed InChI=InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=596" "retention time=5.274267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6595357470056373" "computed normalized entropy=0.23787723787350776" "computed mass accuracy=1.7449284702627879" "computed mass error=-5.446439999445829E-4" "SPLASH=splash10-001i-0900000000-ce34901b2074667fa874" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(=NC)NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=6.1407" "scan number=713" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6780701636534965" "computed normalized entropy=0.4213086807604705" "computed mass accuracy=0.652702452572384" "computed mass error=-1.945800000271447E-4" "SPLASH=splash10-014i-0900000000-a1e2877107a3d825dc78" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NCC=C(C)C)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=158" "retention time=1.812183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5020431686425217" "computed normalized entropy=0.3313866956282905" "computed mass accuracy=2.885013308870628" "computed mass error=9.698480000110976E-4" "SPLASH=splash10-0udr-0980000000-32320b50fb61e56d19ba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC)C(O)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1" "scan number=369" "isotope=M + 0" "retention time=3.465717" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0386563382887073" "computed normalized entropy=0.25266071706570814" "computed mass accuracy=0.4254929998283621" "computed mass error=1.2004000001297754E-4" "SPLASH=splash10-0udi-0900000000-b0a9ec5886f773a1d128" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCCCNCCCN)C" "computed InChI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1021" "retention time=8.484217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.081984294280924" "computed normalized entropy=0.7509171041419493" "computed mass accuracy=1.390761840036377" "computed mass error=2.617080000106853E-4" "SPLASH=splash10-0229-5900000000-0153e35d7d24ede577e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N#CC1=CC(C(O)=NCC2N(CCCC)CCC2)=C(OC)C=3C=CC=CC13" "computed InChI=InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)" "isotope=M + 0" "scan number=178" "collision energy spread=15 eV" "retention time=2.124133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2388934449121876" "computed normalized entropy=0.44060525085155927" "computed mass accuracy=60018.19428064643" "computed mass error=-21.97984510400005" "SPLASH=splash10-014l-1937000000-7e77ba46a7e2145577f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OC(COC1=CC=CC=2C=CC=CC12)CN3CCN(C=4C=CC=CC4OC)CC3" "computed InChI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3" "isotope=M + 0" "scan number=187" "collision energy spread=15 eV" "retention time=2.114733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.375512137382107" "computed normalized entropy=0.6222199516133475" "computed mass accuracy=1.7007318610785938" "computed mass error=-6.68755999924997E-4" "SPLASH=splash10-0006-0974000000-59465a0871d3c7e0f606" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C(O)CCC5(O)C(N(CCC345)CC6CCC6)C2" "computed InChI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1" "scan number=563" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.032117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4664010847435476" "computed normalized entropy=0.45501063734016384" "computed mass accuracy=0.2354654313614205" "computed mass error=-8.434400007217846E-5" "SPLASH=splash10-052f-0029000000-bd0608171543738dc1e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CCC347)CC8CC8)C2" "computed InChI=InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=496" "retention time=4.443316" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3185662821633546" "computed normalized entropy=0.4432265609421594" "computed mass accuracy=3.326825673274166" "computed mass error=0.0013813080000204536" "SPLASH=splash10-00kb-2019700000-33d18eec5631065d7621" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1" "computed InChI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=72" "retention time=1.064217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.6744069479361903" "computed normalized entropy=0.7053300153091012" "computed mass accuracy=1.9764746580345736" "computed mass error=5.439280000132385E-4" "SPLASH=splash10-0a70-1940000000-98e9545f845ee95da2c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C2C=C(OC)C=CC2=C1)C" "computed InChI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=74" "retention time=1.0834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0832443655662174" "computed normalized entropy=0.7513715787905642" "computed mass accuracy=1.1696515769633835" "computed mass error=-2.7030799998328803E-4" "SPLASH=splash10-004l-4900000000-e4dd2dd07b393d508ee4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1" "computed InChI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.351483" "scan number=605" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7537527394148185" "computed normalized entropy=0.5263040530854476" "computed mass accuracy=1.5800342540270529" "computed mass error=9.182960000089224E-4" "SPLASH=splash10-00di-0291100000-583fc925213a916211dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C1CCC(CC1)C(C)C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1" "isotope=M + 0" "scan number=100" "collision energy spread=15 eV" "retention time=1.3232" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2160366701054106" "computed normalized entropy=0.5086492483798252" "computed mass accuracy=3.8662684360811626" "computed mass error=0.0012302760000011403" "SPLASH=splash10-01b9-4900000000-9223c448ae22fa5f4fd4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(N=C(N1CCOC=2C=CC=CC2)CC)CCCN3CCN(C=4C=CC=C(Cl)C4)CC3" "computed InChI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=176" "retention time=2.01035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8030365321566568" "computed normalized entropy=0.383585589523614" "computed mass accuracy=3.1283541868459297" "computed mass error=0.0014710560000139594" "SPLASH=splash10-00di-0190600000-a0a801a0c803f1ceb32e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(CSC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(O)=NC(C)(C)C)C=4C=CC=C(O)C4C" "computed InChI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.627667" "scan number=128" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.899143464325343" "computed normalized entropy=0.36894521652813983" "computed mass accuracy=2.1925613945932603" "computed mass error=0.0012460799998734728" "SPLASH=splash10-0159-0109780000-18a5e8b306d385b5424b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NNCCC(O)=NCC=1C=CC=CC1)C=2C=CN=CC2" "computed InChI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.768983" "scan number=140" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7120544734392955" "computed normalized entropy=0.5674794713608805" "computed mass accuracy=2.1788964449849555" "computed mass error=-6.518159999586715E-4" "SPLASH=splash10-0fdx-2900000000-3378db8603873206b67f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)OCCN=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)" "isotope=M + 0" "scan number=77" "collision energy spread=15 eV" "retention time=1.121517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5528923057693089" "computed normalized entropy=0.3988274938395232" "computed mass accuracy=8.401997879896799" "computed mass error=-0.0017817680000007385" "SPLASH=splash10-004i-9100000000-95282a857a0b707d7013" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.698683" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6492802688784156" "computed normalized entropy=0.5335676535553651" "computed mass accuracy=7.404649257846812" "computed mass error=9.111880000034489E-4" "SPLASH=splash10-00e9-9500000000-04d862513561331fbe17" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.979917" "scan number=360" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5269096389145018" "computed normalized entropy=0.48697574728647" "computed mass accuracy=6.485083260495102" "computed mass error=-8.044000000069218E-4" "SPLASH=splash10-00di-7900000000-6a1ff52ff9c2b2672358" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CN=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=782" "retention time=6.77855" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2323201998981368" "computed normalized entropy=0.4185246183118395" "computed mass accuracy=1.4808089007400917" "computed mass error=-2.681159999724514E-4" "SPLASH=splash10-000i-0900000000-d7cdb22a2e8a63002d35" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC)C1C=2C=CC=CC2N(=O)=O)C)C" "computed InChI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" "isotope=M + 0" "retention time=1.03695" "collision energy spread=15 eV" "scan number=70" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.102995530886899" "computed normalized entropy=0.8727684258252301" "computed mass accuracy=5.076877869810587" "computed mass error=-0.0017622959999243903" "SPLASH=splash10-0uy0-0492000000-604baf949cc890b0ad09" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(NCCN(CCO)CCCC2=CC=C(C=C2)N(=O)=O)N(C(=O)N1C)C" "computed InChI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3" "isotope=M + 0" "retention time=3.637967" "scan number=377" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8932916992994118" "computed normalized entropy=0.4273008308070117" "computed mass accuracy=2.203218255739297" "computed mass error=-8.94963999940046E-4" "SPLASH=splash10-0zfr-0190400000-124c49f756124ea257aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(=CC2C(=NC1)C=3C=CC=CC3)N(=O)=O)C" "computed InChI=InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" "scan number=66" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9852333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9777702160453243" "computed normalized entropy=0.5710080343176869" "computed mass accuracy=1.799114161033217" "computed mass error=5.327239999814992E-4" "SPLASH=splash10-0f6t-0290000000-b9f48cb93e6eaf733e0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCOC)C1=C(NC(=C(C(=O)OC(C)C)C1C=2C=CC=C(C2)N(=O)=O)C)C" "computed InChI=InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=63" "retention time=0.9532" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6748431871797513" "computed normalized entropy=0.47874067375866836" "computed mass accuracy=2.808272625499729" "computed mass error=-0.001177171999984239" "SPLASH=splash10-0zfu-0039000000-894bc3f4699f5b74fe2a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC=1C=CC=CC1C(O)=NC2=NC=C(S2)N(=O)=O)C" "computed InChI=InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)" "isotope=M + 0" "retention time=1.010867" "collision energy spread=15 eV" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0880382598266993" "computed normalized entropy=0.35737567453774216" "computed mass accuracy=5.949355171473688" "computed mass error=0.0018326119999869661" "SPLASH=splash10-00di-0900000000-f16d3d794a229f02e6bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=1C=CC=2N=C(O)CN=C(C=3C=CC=CC3)C2C1" "computed InChI=InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.099283" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6735659362080886" "computed normalized entropy=0.2922316097740133" "computed mass accuracy=0.6479833385662548" "computed mass error=1.8278800001780837E-4" "SPLASH=splash10-001i-0090000000-4943cba84ec401793b69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=C(C2)N(=O)=O)C)C" "computed InChI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3" "isotope=M + 0" "scan number=62" "collision energy spread=15 eV" "retention time=0.9478833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.937211047366876" "computed normalized entropy=0.5901885050290597" "computed mass accuracy=1.1418318154072153" "computed mass error=-4.1235999998434636E-4" "SPLASH=splash10-016r-0069000000-f3f0416545a3cd1aadde" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=C(NC)NCCSCC=1N=C(SC1)CN(C)C" "computed InChI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.672983" "scan number=494" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1675427530672775" "computed normalized entropy=0.5867816381630528" "computed mass accuracy=4.989386449467004" "computed mass error=0.0016570880000017496" "SPLASH=splash10-053r-3962000000-af2d113030437282f0cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3" "computed InChI=InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3" "isotope=M + 0" "retention time=1.002767" "scan number=68" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.073660870958948" "computed normalized entropy=0.5262539719550622" "computed mass accuracy=1.3800093416550503" "computed mass error=5.563359999882778E-4" "SPLASH=splash10-0fki-0009200000-1dea3a5fff96a573369c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCC" "computed InChI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.644917" "scan number=740" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1577433532682253" "computed normalized entropy=0.46591019963144215" "computed mass accuracy=2.235723553601861" "computed mass error=2.9534400002262373E-4" "SPLASH=splash10-000i-9000000000-50ea6f2519d204b1db61" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=1C=CC=C(C1)C2NCCC2" "computed InChI=InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2" "isotope=M + 0" "retention time=5.735083" "scan number=672" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.202559086927231" "computed normalized entropy=0.5167075995526096" "computed mass accuracy=1.5048512108264291" "computed mass error=-2.2438399997781744E-4" "SPLASH=splash10-00lr-1900000000-73eb88ded8632e7dfd94" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC" "computed InChI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.98165" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0164781363572815" "computed normalized entropy=0.7332339832473528" "computed mass accuracy=186.80168925045427" "computed mass error=-0.02205459200000348" "SPLASH=splash10-00kf-9400000000-466e29a555bd9da6c726" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=C(OC)C=5OCOC5C=C4CCN3C" "computed InChI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1878" "scan number=85" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.425250029617609" "computed normalized entropy=0.5864509809968349" "computed mass accuracy=2.105305349060178" "computed mass error=8.719240000232276E-4" "SPLASH=splash10-00di-0189200000-d0c83c61da63cbab0582" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)COC(=O)C" "computed InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=906" "retention time=7.37785" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5607531837608664" "computed normalized entropy=0.8710729372806311" "computed mass accuracy=2.9296771576731357" "computed mass error=-4.3376799996508453E-4" "SPLASH=splash10-022l-9000000000-6da2407506b4700fb8d9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCC(=O)OCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.719333" "scan number=861" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8367617404941394" "computed normalized entropy=0.739167300570765" "computed mass accuracy=34.82073976042765" "computed mass error=-0.007663135999962378" "SPLASH=splash10-0udi-3900000000-7e7d5abd091ba6a3b399" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=CCCCCCCC" "computed InChI=InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.98075" "scan number=668" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7349664243990397" "computed normalized entropy=0.3656462047219021" "computed mass accuracy=50.27173757292131" "computed mass error=-0.006491131999979416" "SPLASH=splash10-03di-3900000000-ced07f714888eb58d134" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCCCCCCCC" "computed InChI=InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.474067" "scan number=956" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1533987285493537" "computed normalized entropy=0.5927296946928909" "computed mass accuracy=101.74046001760487" "computed mass error=-0.013341195999970523" "SPLASH=splash10-0229-9100000000-d00c17b2d5749dc8f37d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(NC(C(=O)O)CCCNC(=N)N)C" "computed InChI=InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.215633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.6451033008510034" "computed normalized entropy=0.8162065147791578" "computed mass accuracy=25.16300668879569" "computed mass error=0.006218944000011106" "SPLASH=splash10-0079-0910000000-75e464ee102fa3b397ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=C2SC(=CC2=C(NC=3C=CC=CC13)N4CCN(C)CC4)C" "computed InChI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.545817" "scan number=497" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7363368811812547" "computed normalized entropy=0.50690152047694" "computed mass accuracy=4.650684529120077" "computed mass error=0.0014563600000201404" "SPLASH=splash10-0bt9-1192000000-a56bcfc6856882aecf45" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(N=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCC)C(O)(C)C" "computed InChI=InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=507" "retention time=4.575183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1700158535485743" "computed normalized entropy=0.5237618365933642" "computed mass accuracy=2.426814843037057" "computed mass error=0.0010853080000288173" "SPLASH=splash10-0a4i-0390100000-94c362e5112947361bf4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C2OCC=3C=CC=CC3C(=CCCN(C)C)C2=C1" "computed InChI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.34885" "scan number=451" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.239359020423332" "computed normalized entropy=0.602122830148709" "computed mass accuracy=0.9770196176607638" "computed mass error=3.304040000102759E-4" "SPLASH=splash10-00ks-1794000000-5efa615572daf20e6ef7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=102" "retention time=1.3643" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.790276487767007" "computed normalized entropy=0.5334006024605875" "computed mass accuracy=7.833974287402262" "computed mass error=0.002711532000034822" "SPLASH=splash10-0f72-0900000000-701c48fc8bc1ef983202" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=3C=CC=CC3N(C2CCC1CN4C=CN=C4C)C" "computed InChI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=306" "retention time=3.050767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2626678671445566" "computed normalized entropy=0.4486371492964085" "computed mass accuracy=2.7596189705022924" "computed mass error=8.117720000200279E-4" "SPLASH=splash10-00ec-0940000000-a627af1cb2c9de771a02" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(CCCCCCCCCCC)CC1OC(=O)C1CCCCCC)C(N=CO)CC(C)C" "computed InChI=InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1" "isotope=M + 0" "retention time=0.8962" "collision energy spread=15 eV" "scan number=58" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.5790800604699484" "computed normalized entropy=0.6767963946782561" "computed mass accuracy=2.719986462567261" "computed mass error=0.001350204000004851" "SPLASH=splash10-03xr-2914000000-6d84810b7eccc48bcd26" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC=C(C(=N)N1)CC2=CC(OC)=C(OC)C=C2C" "computed InChI=InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)" "isotope=M + 0" "retention time=4.255067" "collision energy spread=15 eV" "scan number=453" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.458835993703733" "computed normalized entropy=0.4667619968987426" "computed mass accuracy=7.807251545036832" "computed mass error=0.002148184000020592" "SPLASH=splash10-05di-0390000000-ba1366c39b2f16733672" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CC(O)CCl)C" "computed InChI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3" "isotope=M + 0" "scan number=75" "collision energy spread=15 eV" "retention time=1.080867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7202785724287477" "computed normalized entropy=0.42366770521358643" "computed mass accuracy=2.522802886164021" "computed mass error=5.55140000017218E-4" "SPLASH=splash10-004i-4900000000-1e3e690906c53667e8f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCN" "computed InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" "isotope=M + 0" "scan number=955" "collision energy spread=15 eV" "retention time=9.215067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7174458747936712" "computed normalized entropy=0.26493078839589523" "computed mass accuracy=4.856398828682026" "computed mass error=6.463760000201546E-4" "SPLASH=splash10-00di-9000000000-45f8edfe23a921c62757" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" "isotope=M + 0" "retention time=2.921483" "scan number=283" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5004024218746346" "computed normalized entropy=0.7219280924873622" "computed mass accuracy=5.976776352620799" "computed mass error=-0.001040083999981789" "SPLASH=splash10-0006-9200000000-6e233097bdd8089f8243" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(N1C2=NC=CC=C2N=C(O)C=3C=CC=CC31)CN4CCCCC4CN(CC)CC" "computed InChI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.09015" "scan number=299" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6971928144508355" "computed normalized entropy=0.48538352896704673" "computed mass accuracy=4.6151230175789895" "computed mass error=0.0019487680000338514" "SPLASH=splash10-01vt-0926300000-510f450456256e248875" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=NC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)" "retention time=1.1268" "isotope=M + 0" "collision energy spread=15 eV" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2148119048622035" "computed normalized entropy=0.4353356199909753" "computed mass accuracy=2.1442771503756592" "computed mass error=6.306599999561513E-4" "SPLASH=splash10-0ufr-0690000000-9f4b9de5aae7149367c8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3)C2C1" "computed InChI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.276267" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.660868465890238" "computed normalized entropy=0.4294186167119225" "computed mass accuracy=3.2004838027703104" "computed mass error=9.187279999878228E-4" "SPLASH=splash10-0006-0190000000-b7a5d6fcd36c66685e0f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=ClC1=CC=C(C(Cl)=C1)C(=NOCC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3" "computed InChI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+" "isotope=M + 0" "retention time=1.09035" "scan number=75" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1293191900502" "computed normalized entropy=0.43474659789230785" "computed mass accuracy=3.624485706524178" "computed mass error=0.0015512439999838534" "SPLASH=splash10-003r-5190600000-910fe3d55a10ae2bfdf4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2(O)C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3" "computed InChI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1" "isotope=M + 0" "retention time=4.359883" "collision energy spread=15 eV" "scan number=429" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3117559366463585" "computed normalized entropy=0.384102373139012" "computed mass accuracy=7.1668533885926475" "computed mass error=0.0022658480000359305" "SPLASH=splash10-0002-0092000000-d3a683c3a6442b787be3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1CCC2(O)C3N(C)CCC42C5=C(OC14)C(O)=CC=C5C3" "computed InChI=InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=525" "retention time=5.190333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.350772613111579" "computed normalized entropy=0.36434512969634203" "computed mass accuracy=5.679187556542445" "computed mass error=0.0017159120000087569" "SPLASH=splash10-001i-0193000000-299b03570a5b82d78821" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1C=2C(O)=CC=CC2C(O)(C)C3C1=C(O)C4(O)C(=O)C(C(=N)O)=C(O)C(N(C)C)C4C3O" "computed InChI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" "isotope=M + 0" "scan number=652" "collision energy spread=15 eV" "retention time=5.949183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.434254657085309" "computed normalized entropy=0.6846740783138814" "computed mass accuracy=12.04889776615047" "computed mass error=-0.005556347999970512" "SPLASH=splash10-004i-0315900000-aa76cae5c51d88069bb7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C=CC1=CC=C(C=C1)CN2C=NC=C2" "computed InChI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=313" "retention time=3.211533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9827084743561236" "computed normalized entropy=0.43640322043235036" "computed mass accuracy=3.694384062832473" "computed mass error=8.463760000267939E-4" "SPLASH=splash10-03xr-0900000000-0564cf06fdada719416c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"InChI=InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15-" "computed SMILES=N(=NC1=CC=C(C=C1)N(C)C)C=2C=CC=CC2" "isotope=M + 0" "retention time=0.9302833" "collision energy spread=15 eV" "scan number=57" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8256743656282204" "computed normalized entropy=0.5654501371621344" "computed mass accuracy=4.981626019916853" "computed mass error=0.0011265200000138975" "SPLASH=splash10-00b9-5930000000-13617577bf05a2ad48ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1=CC=C(OC)C=C1" "computed InChI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" "isotope=M + 0" "scan number=1028" "collision energy spread=15 eV" "retention time=8.506884" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0109951335147422" "computed normalized entropy=0.5642471274061747" "computed mass accuracy=21.69283109630023" "computed mass error=-0.0033201159999691754" "SPLASH=splash10-0a4i-5900000000-363567f758c8c83ac30b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" "isotope=M + 0" "retention time=1.3819" "scan number=99" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.483840964795339" "computed normalized entropy=0.5701186523136696" "computed mass accuracy=3.7570492079247386" "computed mass error=-6.201159999648098E-4" "SPLASH=splash10-00kg-6900000000-68b136aceec8473d7c56" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C" "computed InChI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=312" "retention time=3.228183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8841528015573206" "computed normalized entropy=0.3846905735006287" "computed mass accuracy=2.6604173618769926" "computed mass error=0.0010650799999893934" "SPLASH=splash10-0udi-5002900000-f1afd7cbcd52ac28a577" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C2=CC=CC3=C2C(CN1C4CN5CCC4CC5)CCC3" "computed InChI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1" "isotope=M + 0" "scan number=471" "collision energy spread=15 eV" "retention time=4.155183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.705084609758631" "computed normalized entropy=0.4027023429635754" "computed mass accuracy=3.568714644698545" "computed mass error=0.0010606120000034025" "SPLASH=splash10-0002-1390000000-2800c4c5c2f74c80c0b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCCO)C(O)C(C)(C)CO" "computed InChI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=158" "retention time=1.901583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9758114058034604" "computed normalized entropy=0.6790947782600427" "computed mass accuracy=3.9580575290388387" "computed mass error=8.159120000073017E-4" "SPLASH=splash10-05di-9300000000-bb9ef4f66d2654c267da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC" "computed InChI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" "isotope=M + 0" "scan number=89" "retention time=1.2154" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6035596710470594" "computed normalized entropy=0.49185901006231403" "computed mass accuracy=11.951979629541746" "computed mass error=0.004590599999971801" "SPLASH=splash10-0udr-0930000000-eb7f9633c445e2040c26" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCN=C(O)C(O)C(C)(C)CO" "computed InChI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=353" "retention time=3.5162" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0249354495152763" "computed normalized entropy=0.7732407108337586" "computed mass accuracy=0.23331122410975313" "computed mass error=5.135600002859064E-5" "SPLASH=splash10-006x-9300000000-45f68425a2908af98648" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=2C=C(OC)C(OC)=CC2C1CC3=CC=C(OC)C(OC)=C3" "computed InChI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3" "isotope=M + 0" "scan number=108" "retention time=1.417617" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.622382329314818" "computed normalized entropy=0.5018196428284689" "computed mass accuracy=3.427397175785298" "computed mass error=0.001165848000027836" "SPLASH=splash10-0fdo-0259000000-a471110f518af07e273e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=N(=O)C1=CC=C(OP(=O)(OCC)OCC)C=C1" "computed InChI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" "scan number=66" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9473" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5575786069900361" "computed normalized entropy=0.5116003047606815" "computed mass accuracy=4.166427893861548" "computed mass error=0.0011502020000193625" "SPLASH=splash10-00di-1490000000-fde01270c6507ab4940b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=S(=O)(N=C(O)CC)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3" "computed InChI=InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.9912" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.108714983251646" "computed normalized entropy=0.7222741561599749" "computed mass accuracy=6.456183691880518" "computed mass error=0.002395943999999872" "SPLASH=splash10-00di-0985000000-0d3d3876e808dd9359c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C=C1)C2CCNCC2COC3=CC=C4OCOC4=C3" "computed InChI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" "isotope=M + 0" "retention time=3.23825" "collision energy spread=15 eV" "scan number=328" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7606525015548558" "computed normalized entropy=0.612001437323981" "computed mass accuracy=5.761832659525352" "computed mass error=0.0019022800000243478" "SPLASH=splash10-001l-2905000000-8b71d9ee8fee3bd5c266" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)C4(N)CC4" "computed InChI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=259" "retention time=2.747833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.389457179204601" "computed normalized entropy=0.4685332867088514" "computed mass accuracy=4.822218266805125" "computed mass error=0.0015388200000074903" "SPLASH=splash10-0ue9-0079000000-36e82b377311f2a5f939" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=CC(=C1)C(F)(F)F)C2=C(SC(=C2C)C)N" "computed InChI=InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3" "isotope=M + 0" "scan number=62" "collision energy spread=15 eV" "retention time=0.9497667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.41405750839892" "computed normalized entropy=0.3946002609960084" "computed mass accuracy=4.513433297284951" "computed mass error=0.001354335999963041" "SPLASH=splash10-00di-0901000000-40df8df34c8a8cbdd204" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(C)CC3)CC" "computed InChI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=400" "retention time=3.760083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1807076842478863" "computed normalized entropy=0.45710581518310567" "computed mass accuracy=6.746141949411671" "computed mass error=0.0022542799999882845" "SPLASH=splash10-014i-0059000000-3326f208343649461f66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C(O1)C=2C=CC=CC2" "computed InChI=InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)" "isotope=M + 0" "scan number=108" "collision energy spread=15 eV" "retention time=1.405817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8936200745427377" "computed normalized entropy=0.3223053124954084" "computed mass accuracy=3.651193195789851" "computed mass error=6.465040000023237E-4" "SPLASH=splash10-0a4i-3900000000-c81a57101168d3d34d42" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)CCC(CO)CO" "computed InChI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)" "isotope=M + 0" "scan number=745" "collision energy spread=15 eV" "retention time=6.432783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3045009281604953" "computed normalized entropy=0.41047162754246785" "computed mass accuracy=6.4324682520496514" "computed mass error=0.0016346600000076705" "SPLASH=splash10-0udi-0900000000-264c3bfe4554ee1bc62e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C(=C1)C3(C)CCN(CC=C(C)C)C(C2)C3C" "computed InChI=InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.653017" "scan number=230" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.056310815969549" "computed normalized entropy=0.3379589143439933" "computed mass accuracy=6.147461570391552" "computed mass error=0.0017595159999928" "SPLASH=splash10-00kr-0290000000-d645a3e0c10c607e0b15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1C2=C(N=CN2C)N(C(=O)N1CCCCC(=O)C)C" "computed InChI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=78" "retention time=1.108433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3453574535094432" "computed normalized entropy=0.47461091939368594" "computed mass accuracy=3.7025902558143344" "computed mass error=0.0010335640000675994" "SPLASH=splash10-001r-3910000000-468a42e082b13edded8a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S(C)CC1CN(CCC)C2CC3=CNC4=CC=CC(=C43)C2C1" "computed InChI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1" "retention time=2.5257" "isotope=M + 0" "collision energy spread=15 eV" "scan number=242" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3323887481527925" "computed normalized entropy=0.588453470555174" "computed mass accuracy=9.055337099502385" "computed mass error=0.0028541679999989356" "SPLASH=splash10-066r-0964000000-0a15fa4d6815144acb9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C(=O)C2CCCCC12)CCCCN3CCN(C4=NSC=5C=CC=CC54)CC3" "computed InChI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.277417" "scan number=208" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2704951917486094" "computed normalized entropy=0.4726239062249317" "computed mass accuracy=1.5842069918299475" "computed mass error=6.768000000079155E-4" "SPLASH=splash10-004i-0740900000-71c5f84ca017d42f8ce2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C=2C=C(OC3OC(CO)C(O)C(O)C3O)C(=[O+]C2C1)C=4C=C(O)C(O)=C(OC)C4" "computed InChI=InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1" "isotope=M + 0" "scan number=420" "collision energy spread=15 eV" "retention time=4.474367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0964594453007168" "computed normalized entropy=0.4761862867248017" "computed mass accuracy=10.369467699940726" "computed mass error=-0.004978596090722931" "SPLASH=splash10-014i-0009000000-dae68e5430cb57fe9051" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O1CCN(C)C(C)C1C=2C=CC=CC2" "computed InChI=InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=212" "retention time=2.477517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5298715359115778" "computed normalized entropy=0.48769681504372786" "computed mass accuracy=2.0306456976007405" "computed mass error=-3.9016399998104134E-4" "SPLASH=splash10-0006-0900000000-3bfda9dbe00c82520a04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=NNCCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.421916" "scan number=461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1106924951988149" "computed normalized entropy=0.463194747409725" "computed mass accuracy=4.554000643229661" "computed mass error=-6.243839999910961E-4" "SPLASH=splash10-0a4i-2900000000-8b409568d025bc166fa9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" "isotope=M + 0" "retention time=4.555417" "collision energy spread=15 eV" "scan number=364" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1615481989057987" "computed normalized entropy=0.4581008193210641" "computed mass accuracy=1.8456921673325355" "computed mass error=-2.253520000010667E-4" "SPLASH=splash10-0kdi-6900000000-41629cd80de1806e7e1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O1CCNC(C)C1C=2C=CC=CC2" "computed InChI=InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=391" "retention time=4.0369" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6952969139189618" "computed normalized entropy=0.6505453218187847" "computed mass accuracy=4.716435607412869" "computed mass error=-8.400999999764736E-4" "SPLASH=splash10-016r-1900000000-e047d2680cde5ac75bc3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C(O)OCCCC=1C=CC=CC1" "computed InChI=InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=1.00775" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6007917149576283" "computed normalized entropy=0.433379613888273" "computed mass accuracy=5.578295277769906" "computed mass error=-0.00100465599999211" "SPLASH=splash10-0006-9000000000-fd0b662a542f5e742e71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC(C)(C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=691" "retention time=6.230417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.582033262750292" "computed normalized entropy=0.6706322795529895" "computed mass accuracy=109.42200886929237" "computed mass error=-0.016425479999981007" "SPLASH=splash10-00ei-9500000000-5b80350029298be6654c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=CCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" "retention time=5.060217" "isotope=M + 0" "collision energy spread=15 eV" "scan number=406" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.629578576340646" "computed normalized entropy=0.7836616436085158" "computed mass accuracy=7.358725433425715" "computed mass error=-8.908759999997073E-4" "SPLASH=splash10-0ufr-9800000000-37c1203e561727c3b025" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)CC=1C=CC=CC1)CCC(=N)O" "computed InChI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=548" "retention time=5.640234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8106094072528396" "computed normalized entropy=0.4942210837821304" "computed mass accuracy=4.590413002536587" "computed mass error=0.0012170080000259986" "SPLASH=splash10-001i-3900000000-e5effb4e2ae8e67c52a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CN=C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.7909" "scan number=239" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8331761056630379" "computed normalized entropy=0.26954534537622393" "computed mass accuracy=0.6738825432198203" "computed mass error=1.307880000354089E-4" "SPLASH=splash10-0006-9000000000-b6f65fe6b9689e221a17" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" "isotope=M + 0" "scan number=695" "collision energy spread=15 eV" "retention time=6.522634" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.258335348677608" "computed normalized entropy=0.4441371671912613" "computed mass accuracy=2.681780058359205" "computed mass error=4.4540800001868774E-4" "SPLASH=splash10-00di-1900000000-c60928f87a8d36a111eb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(C=1C=CC=CC1)CN" "computed InChI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" "isotope=M + 0" "retention time=5.1825" "collision energy spread=15 eV" "scan number=584" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5190586600129197" "computed normalized entropy=0.5756065406257693" "computed mass accuracy=3.910267736767008" "computed mass error=-5.399719999843455E-4" "SPLASH=splash10-0fk9-2900000000-bce5b4967dccb84240a2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=P(O)(O)OC=1C=CC=CC1" "computed InChI=InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" "isotope=M + 0" "retention time=6.718917" "collision energy spread=15 eV" "scan number=822" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8447227762126974" "computed normalized entropy=0.52485577087913" "computed mass accuracy=5.5500201411016565" "computed mass error=-9.713339999848358E-4" "SPLASH=splash10-004i-9200000000-ad773636ed112565c058" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC(C=1C=CC=CC1)C(N)C" "computed InChI=InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.9685" "scan number=496" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6523903547834828" "computed normalized entropy=0.5959738426147214" "computed mass accuracy=2.037798317532198" "computed mass error=3.099640000243653E-4" "SPLASH=splash10-014i-1900000000-1d2747311b29abfd161c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.408333" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3485636030015671" "computed normalized entropy=0.3172762644264104" "computed mass accuracy=6.908390717001897" "computed mass error=0.0019004520000294178" "SPLASH=splash10-0a4i-0900000000-050bed0651a8b9c7e93d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C=1C=CC=CC1)C=2C(O)=CC(O)=CC2O" "computed InChI=InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H" "isotope=M + 0" "scan number=95" "collision energy spread=15 eV" "retention time=1.2521" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3887783962254125" "computed normalized entropy=0.5791655757362133" "computed mass accuracy=3.396455706681934" "computed mass error=-7.847999999910371E-4" "SPLASH=splash10-0udi-1900000000-6e25299f72cd60eaf15d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC=1C=C(O)C=C(O)C1" "computed InChI=InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.072117" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6931471805599453" "computed normalized entropy=1.0" "computed mass accuracy=5.274409370950304" "computed mass error=-6.70051999989596E-4" "SPLASH=splash10-000o-9000000000-b07ade284fb092b0347c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=P([O-])(O)OCC[N+](C)(C)C" "computed InChI=InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)" "isotope=M + 0" "retention time=8.9691" "scan number=1125" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8437728680420131" "computed normalized entropy=0.680848851063239" "computed mass accuracy=2.6046183651776063" "computed mass error=4.794420000280297E-4" "SPLASH=splash10-002k-9700000000-773258cebe28de880b99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=1C=CC=CC1C(=O)O" "computed InChI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=70" "retention time=1.084117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7259190053931976" "computed normalized entropy=0.6607599540628272" "computed mass accuracy=2.9016472154605553" "computed mass error=-4.846719999989091E-4" "SPLASH=splash10-0002-0900000000-0777500ad69993964a87" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(=NC)OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C" "computed InChI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.333717" "scan number=348" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.278930811957667" "computed normalized entropy=0.4776947107906794" "computed mass accuracy=2.364166998457797" "computed mass error=-6.529119999640898E-4" "SPLASH=splash10-03di-0910000000-9801409fd60b104bbbe9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1" "retention time=4.8279" "isotope=M + 0" "collision energy spread=15 eV" "scan number=509" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9305593081437977" "computed normalized entropy=0.6480973752329453" "computed mass accuracy=0.09391131578064989" "computed mass error=2.9891999986375595E-5" "SPLASH=splash10-03yi-9055000000-60c878aa6aff972e0066" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C" "computed InChI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.044817" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7273202471153393" "computed normalized entropy=0.9640357853721973" "computed mass accuracy=4.7284403787745495" "computed mass error=0.0014710840000020653" "SPLASH=splash10-0kmi-0910000000-e198612d5335f63e6b6c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C2N=C(O)CC2)CSC1" "computed InChI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=857" "retention time=7.026516" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8039156290090088" "computed normalized entropy=0.783430603497646" "computed mass accuracy=0.21980012962632367" "computed mass error=-5.3863999966097253E-5" "SPLASH=splash10-001i-9810000000-772f083e9dc1c26fe2e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC(CC2=CN=CN2C)C1CC" "computed InChI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1" "scan number=217" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.367167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.578915918588525" "computed normalized entropy=0.5027225802892286" "computed mass accuracy=0.2211463287790407" "computed mass error=4.6248000018067614E-5" "SPLASH=splash10-0a4j-8890000000-6f8885e5e5879ab0a1fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CN=C(N=C1C=CNC=C1)NC(C)C(C)(C)C" "computed InChI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)" "isotope=M + 0" "scan number=118" "collision energy spread=15 eV" "retention time=1.547833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7202861448032485" "computed normalized entropy=0.43537839407710954" "computed mass accuracy=2.755764262375614" "computed mass error=6.783919999975296E-4" "SPLASH=splash10-00dj-4900000000-b15c55e7d6c3601e60d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2" "computed InChI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.125783" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.227844872350637" "computed normalized entropy=0.45083085375778414" "computed mass accuracy=0.4494200800686826" "computed mass error=1.604999999926804E-4" "SPLASH=splash10-053r-0902000000-48211067941989b00cd1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCCCC1" "computed InChI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)" "scan number=846" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.381633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6237163533919572" "computed normalized entropy=0.32052680011703244" "computed mass accuracy=5.800738744846478" "computed mass error=-7.545919999927264E-4" "SPLASH=splash10-001i-9000000000-b7b5d40de0d20e2c2de7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3" "computed InChI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" "isotope=M + 0" "retention time=0.99475" "collision energy spread=15 eV" "scan number=63" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7819771356014704" "computed normalized entropy=0.5031219483191759" "computed mass accuracy=5.3487930782153645" "computed mass error=0.0015305320000038591" "SPLASH=splash10-0f79-0960000000-55a7afc11be9c07df867" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C(=C(N=C2C=CC=CN12)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3" "computed InChI=InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3" "isotope=M + 0" "scan number=366" "collision energy spread=15 eV" "retention time=3.7207" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0290386090666965" "computed normalized entropy=0.2630451323110445" "computed mass accuracy=4.994417730328298" "computed mass error=0.001968771999997898" "SPLASH=splash10-000i-0902000000-0bcb8feaa586ee98bada" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S1(=O)C=2C=CC=CC2C(O)=C(C(O)=NC3=NC=CC=C3)N1C" "computed InChI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.026867" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.572664955334616" "computed normalized entropy=0.5141272104134877" "computed mass accuracy=4.96008692075635" "computed mass error=0.0016471039999146342" "SPLASH=splash10-006t-6901000000-a4572e9c4a25e171bae2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4" "computed InChI=InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.375583" "scan number=101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.801554701667737" "computed normalized entropy=0.5041643668943917" "computed mass accuracy=0.6810705949188182" "computed mass error=2.875320000157444E-4" "SPLASH=splash10-00dl-1096700000-3e7d3a3d7b89eba23776" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S1C=CC2=C1CCC=3C=CC=CC3C2=C4CCN(C)CC4" "computed InChI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.44135" "scan number=206" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2159379063821922" "computed normalized entropy=0.5987999730272918" "computed mass accuracy=0.18007285568708437" "computed mass error=5.3327999978591833E-5" "SPLASH=splash10-0002-9460000000-008b7601a940b8132f1c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C(=CNC1CN)CCC(=O)O" "computed InChI=InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)" "isotope=M + 0" "scan number=942" "collision energy spread=15 eV" "retention time=7.39755" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8581895033530242" "computed normalized entropy=0.5332231189055971" "computed mass accuracy=8954.457754353756" "computed mass error=-2.015532927999999" "SPLASH=splash10-0a4i-9000000000-f0fe6c34318fb902732a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=C1SC2=C(N1)CCC(NCCC)C2" "computed InChI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1" "isotope=M + 0" "retention time=5.444083" "collision energy spread=15 eV" "scan number=604" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.141139490305638" "computed normalized entropy=0.48588062233256285" "computed mass accuracy=1.9114283290274594" "computed mass error=4.0545600000996274E-4" "SPLASH=splash10-0udi-1900000000-010857f0167e83ca1409" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(O)CC(OC(=O)C(C)CC)C21)C" "computed InChI=InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=142" "retention time=1.79985" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3811643072268533" "computed normalized entropy=0.9582510101254718" "computed mass accuracy=1.8330093690018303" "computed mass error=-7.794919999923877E-4" "SPLASH=splash10-053r-0890100000-343e9a2af9d9e56f3078" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3)CC4CC4" "computed InChI=InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2" "scan number=66" "isotope=M + 0" "retention time=0.9702833" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3681745308130635" "computed normalized entropy=0.3515513117286724" "computed mass accuracy=20.556163029384937" "computed mass error=0.006683156000008239" "SPLASH=splash10-00b9-0097000000-05b25e925cdff43844a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(C=1OC=CC1)N2CCN(C3=NC=4C=C(OC)C(OC)=CC4C(=N)N3)CC2" "computed InChI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=407" "retention time=4.006484" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.44511355939013" "computed normalized entropy=0.4783097418501876" "computed mass accuracy=0.1818169039889257" "computed mass error=6.984800000964242E-5" "SPLASH=splash10-001i-0149000000-c7bdb9cf5d70187862da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC(C)C)C1=CC=C(C=C1)CNNC" "computed InChI=InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)" "isotope=M + 0" "retention time=4.606067" "collision energy spread=15 eV" "scan number=429" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.340487662925192" "computed normalized entropy=0.8260894534593695" "computed mass accuracy=5.348550069295094" "computed mass error=-0.0011882279999895218" "SPLASH=splash10-0005-1900000000-0fe1021d82d43f5e6fa2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(C)CC4" "computed InChI=InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=253" "retention time=2.700183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1138216002609624" "computed normalized entropy=0.4097303629567207" "computed mass accuracy=5.8200377713026095" "computed mass error=0.002177552000034666" "SPLASH=splash10-01vo-1913000000-d1dd60c0f192d1c7699d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1" "computed InChI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9737833" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9652344893296854" "computed normalized entropy=0.6692297659663506" "computed mass accuracy=2.9939777840882242" "computed mass error=9.438000000159263E-4" "SPLASH=splash10-0a4j-5972000000-492b0274b0141f3d7ad7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCCC1" "computed InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "scan number=915" "collision energy spread=15 eV" "retention time=7.38355" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.26770020340679934" "computed normalized entropy=0.14940632825126512" "computed mass accuracy=2.6236513561256776" "computed mass error=-3.045280000009143E-4" "SPLASH=splash10-00di-9000000000-2721c4d22b1207817313" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=ClC1=CC=C(N=C(O)CC)C=C1Cl" "computed InChI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)" "scan number=66" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9694833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1593202522951338" "computed normalized entropy=0.5575151929294438" "computed mass accuracy=4.149874572490381" "computed mass error=9.047320000092895E-4" "SPLASH=splash10-004i-0900000000-a681a987b85e4b74aeb4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C([O-])CC(OC(=O)CC)C[N+](C)(C)C" "computed InChI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" "isotope=M + 0" "retention time=6.005317" "collision energy spread=15 eV" "scan number=727" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8549084919243701" "computed normalized entropy=0.4791558192658533" "computed mass accuracy=9.241338273961327" "computed mass error=0.002015912000018716" "SPLASH=splash10-000i-9210000000-27d931077da25dcc00eb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OC(C=1C=CC=CC1)(CC=2C=CC=CC2)C(C)CN(C)C)CC" "computed InChI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1" "isotope=M + 0" "retention time=2.019217" "scan number=165" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1862379338124518" "computed normalized entropy=0.20330358382963332" "computed mass accuracy=2.336175251765113" "computed mass error=7.948319999400155E-4" "SPLASH=splash10-0a4i-9000000000-23193314106fd304f26c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(OC)C=C(OC)C2" "computed InChI=InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=65" "retention time=0.9836167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.595923508948779" "computed normalized entropy=0.8646368356294073" "computed mass accuracy=3.9685247369510295" "computed mass error=-0.0010203719999708483" "SPLASH=splash10-00lu-0930000000-49794a29d44ed0aae9b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1" "computed InChI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" "isotope=M + 0" "scan number=215" "collision energy spread=15 eV" "retention time=2.404383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.224452538070395" "computed normalized entropy=0.3852837627789134" "computed mass accuracy=6.838995239241718" "computed mass error=8.278720000021167E-4" "SPLASH=splash10-00di-5900000000-4c7124e9963f36038fa3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC)COC1=CC(=C(F)C=C1Cl)C2=NN(C(OC(F)F)=C2Cl)C" "computed InChI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9154834" "scan number=60" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.245569668936551" "computed normalized entropy=0.5233867607277738" "computed mass accuracy=0.2975975455619777" "computed mass error=-1.2291600000935432E-4" "SPLASH=splash10-000i-0029200000-bd7a401c5cfcc8b3b73c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C(=NC=C(C1CO)CO)C" "computed InChI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=331" "retention time=3.313133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5891074410286283" "computed normalized entropy=0.39304657194707077" "computed mass accuracy=2.532831299899261" "computed mass error=4.3078800001694617E-4" "SPLASH=splash10-001i-0900000000-4e5c6bc42cad16e074ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1=CC=CN1" "computed InChI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=617" "retention time=5.6627" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7101057178063637" "computed normalized entropy=0.822387012825034" "computed mass accuracy=103.48511256931091" "computed mass error=0.0115955999999926" "SPLASH=splash10-0002-9200000000-c7f0b11c04224c0dced0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C" "computed InChI=InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.608517" "scan number=433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.284535226547484" "computed normalized entropy=0.3033781094435806" "computed mass accuracy=2.0050075691875673" "computed mass error=-0.0010167639999281164" "SPLASH=splash10-0udi-0109000000-f0d8ffbdbcdc47660b8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.702" "scan number=442" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8606254307708174" "computed normalized entropy=0.18688243778468752" "computed mass accuracy=3.423376603732012" "computed mass error=-0.0015374600000086502" "SPLASH=splash10-000i-0090000000-3f3291de9c8a754fd831" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCCOCCN1CCN(C2=NC=3C=CC=CC3SC=4C=CC=CC42)CC1" "computed InChI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=281" "retention time=2.72675" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.433841230177408" "computed normalized entropy=0.4370852465276687" "computed mass accuracy=0.4580213871172472" "computed mass error=1.7595999997865874E-4" "SPLASH=splash10-0ul0-0192000000-8125ca5fb882ffb0339c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" "isotope=M + 0" "scan number=108" "retention time=1.418617" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6389313218963588" "computed normalized entropy=0.40194145227186145" "computed mass accuracy=3.150447930840976" "computed mass error=4.601560000025984E-4" "SPLASH=splash10-004j-0900000000-2969b6ede6bf2cc1069f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC=1C=CC=CC1)CN=C(O)C(CSC(=O)C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=63" "retention time=0.9562333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.72983774290822" "computed normalized entropy=0.5234652677983962" "computed mass accuracy=4.7774521362546185" "computed mass error=0.0018447839999566895" "SPLASH=splash10-0006-9471000000-3db50c892e63f1af339e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=C(Cl)C(OC)=C(C(O)=NCC2N(CC)CCC2)C1O" "computed InChI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=196" "retention time=2.1958" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.303409669723256" "computed normalized entropy=0.45166078412488536" "computed mass accuracy=2.22955554073996" "computed mass error=-7.738599999242979E-4" "SPLASH=splash10-03fs-1912000000-36bc4611ef816bc6cf82" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.166833" "scan number=1225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6931471805599453" "computed normalized entropy=1.0" "computed mass accuracy=2.990933039337167" "computed mass error=-0.0015109439999605456" "SPLASH=splash10-0a4o-0909000000-e6e3766012c76707c5be" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)CCC(NC(=O)C=1SC(=CC1)N(C)CC=2C=CC3=NC(=NC(O)=C3C2)C)C(=O)O" "computed InChI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1" "scan number=809" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.025267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.160507562097151" "computed normalized entropy=0.3521131686059691" "computed mass accuracy=1.5650681502801262" "computed mass error=7.185760001107155E-4" "SPLASH=splash10-0229-0905000000-09546fa1234d23f08c67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)C3CCCC3C1" "computed InChI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.444383" "scan number=111" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3359732692505624" "computed normalized entropy=0.46558560519388686" "computed mass accuracy=4.558226997808105" "computed mass error=0.0019018760000335533" "SPLASH=splash10-001i-0792300000-9c2bd67537c06ce24b74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=C(NC)NCCSCC=1OC(=CC1)CN(C)C" "computed InChI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=518" "retention time=4.853433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.392527007885852" "computed normalized entropy=0.615771987850515" "computed mass accuracy=1.4673567107010212" "computed mass error=4.6243600002071616E-4" "SPLASH=splash10-0059-1910000000-18691eeef62a4bf5d4f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)CN2CCN(CC2)CC(O)COC=3C=CC=CC3OC" "computed InChI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)" "retention time=3.0236" "isotope=M + 0" "collision energy spread=15 eV" "scan number=280" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.423851828850059" "computed normalized entropy=0.4425943505084012" "computed mass accuracy=2.1423295869078154" "computed mass error=9.174639999400824E-4" "SPLASH=splash10-004i-1340900000-a533abcf8eadd91f760e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(C=1C=CC=CC1)(C)CC=2C=CC=CC2)CN" "computed InChI=InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=489" "retention time=4.429367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.897033775043382" "computed normalized entropy=0.4652400624496252" "computed mass accuracy=8.02750708676059" "computed mass error=0.0021607400000220878" "SPLASH=splash10-014m-6900000000-07571ef097415b0ed07c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(C=C1OCC)CC(O)=NC(C=2C=CC=CC2N3CCCCC3)CC(C)C" "computed InChI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1" "isotope=M + 0" "scan number=68" "collision energy spread=15 eV" "retention time=1.012817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.610110797871355" "computed normalized entropy=0.4611925081420232" "computed mass accuracy=2.242272806144182" "computed mass error=0.001016368000023249" "SPLASH=splash10-0gx0-2790300000-9ba574731d5f1c0b7851" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2" "computed InChI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" "isotope=M + 0" "retention time=1.332133" "scan number=100" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.419607084921874" "computed normalized entropy=0.9433352272173108" "computed mass accuracy=2.2709609602885257" "computed mass error=-5.202439999720809E-4" "SPLASH=splash10-0a4i-1920000000-9ce1f24104bdcd7e3b3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C" "computed InChI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.0044" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.282763072327452" "computed normalized entropy=0.7779967004919692" "computed mass accuracy=2.6355218995011285" "computed mass error=7.938640000020314E-4" "SPLASH=splash10-00di-0910000000-2da8ff451f61b2114f8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "computed InChI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=559" "retention time=5.753933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0576984123298296" "computed normalized entropy=0.40747665069574507" "computed mass accuracy=1.16570240724137" "computed mass error=4.3964000008145376E-4" "SPLASH=splash10-004i-1179000000-9a0a9c497da5dd12d0c3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C5=NC6(NC5=C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(=O)C4=C(O)C3C)CCN(CC6)CC(C)C)C)C" "computed InChI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15?,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1" "isotope=M + 0" "scan number=283" "collision energy spread=15 eV" "retention time=3.036517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.307293447265857" "computed normalized entropy=0.37726195948618474" "computed mass accuracy=4.26595759235744" "computed mass error=0.003615195999941534" "SPLASH=splash10-014j-0000000290-0201f1e100bead7c1489" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C=5N=C6C=C(C=CN6C5C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C)C" "computed InChI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15?,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.185717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.764295349617214" "computed normalized entropy=0.6093119782446744" "SPLASH=splash10-0udr-0611000900-d2f1c76ac5064fdf8d32" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)OC1=CC=C2NC(=N)SC2=C1" "computed InChI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=70" "retention time=1.029717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9967705330092977" "computed normalized entropy=0.47322357785005154" "computed mass accuracy=8.320940596982974" "computed mass error=0.001955559999998968" "SPLASH=splash10-000i-0590000000-4a52bd450a0bd54c42e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)C=3C=CC=CC3N2CCCN4CC(NC(C)C4)C" "computed InChI=InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+" "isotope=M + 0" "retention time=3.037267" "collision energy spread=15 eV" "scan number=292" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.464364041781568" "computed normalized entropy=0.4673552528141703" "computed mass accuracy=4.42584346800509" "computed mass error=0.0014261360000205059" "SPLASH=splash10-05gi-0914000000-1f7c307321bf402fbd7c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(N=C2N1CCCC2)C)CCN3CCC(C4=NOC=5C=C(F)C=CC54)CC3" "computed InChI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.744633" "scan number=365" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.696244529137103" "computed normalized entropy=0.3195476614654423" "computed mass accuracy=2.2364573708079085" "computed mass error=9.196760000236281E-4" "SPLASH=splash10-01ox-0900400000-6e1bfb29fae10670cb38" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(CC=1C=CC=CC1)C(O)CC(N=C(O)C(N=C(O)N(C)CC=2N=C(SC2)C(C)C)C(C)C)CC=3C=CC=CC3)OCC=4SC=NC4" "computed InChI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1" "isotope=M + 0" "retention time=1.159233" "collision energy spread=15 eV" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8456519750556333" "computed normalized entropy=0.4634699481481017" "computed mass accuracy=5.494568321606844" "computed mass error=0.003963364000014735" "SPLASH=splash10-00r2-0790300100-14689d4dba88d3149637" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NN(C1)CC=2C=CC=3NC=C(C3C2)CCN(C)C" "computed InChI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3" "retention time=4.918617" "isotope=M + 0" "scan number=537" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3409032127231955" "computed normalized entropy=0.4618164240898173" "computed mass accuracy=3.991495800288871" "computed mass error=0.0010783919999539648" "SPLASH=splash10-0a4i-3930000000-20ac0e593ac278928808" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC(C=2C=CC(=CC2)S(=O)(=O)C)=C1C=3C=CC=CC3" "computed InChI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.97015" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.584109094839258" "computed normalized entropy=0.7209591186895128" "computed mass accuracy=1.7268338914389039" "computed mass error=5.440720000251531E-4" "SPLASH=splash10-014i-0290000000-fe60357c271ada8c56f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NCC(C2=CC=C(OC)C(OC3CCCC3)=C2)C1" "computed InChI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=79" "retention time=1.125217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7824742639946067" "computed normalized entropy=0.5978723613106046" "computed mass accuracy=4.274570666596095" "computed mass error=0.0011804680000295775" "SPLASH=splash10-0bwc-0930000000-1df0bddf7d01874e2f93" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)C2N(CCC)CCCC2" "computed InChI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)" "isotope=M + 0" "scan number=251" "collision energy spread=15 eV" "retention time=2.567417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.815704045292906" "computed normalized entropy=0.36334338943845584" "computed mass accuracy=1.1283951541950452" "computed mass error=3.1054800001584226E-4" "SPLASH=splash10-004i-1910000000-48b0ee1afdcfbc93711c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCN(C3=NC=CC=C3)C)C=C2" "computed InChI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.25885" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4735267188013967" "computed normalized entropy=0.38939029524153734" "computed mass accuracy=3.9414682202282454" "computed mass error=0.0014115320000200882" "SPLASH=splash10-052r-0906000000-00ff6d0ecbd25410c0ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(O)=NCCCOC1=CC=CC(=C1)CN2CCCCC2)C" "computed InChI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.1735" "scan number=281" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.531386477516828" "computed normalized entropy=0.5019181248522461" "computed mass accuracy=2.338469644709077" "computed mass error=8.166240000377911E-4" "SPLASH=splash10-006t-1945000000-7fddbcdbd12531cdc16a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN2C3=C(SCC2)C(=C(F)C=C3C1=O)N4CCN(C)CC4" "computed InChI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.421916" "scan number=461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1811063633082686" "computed normalized entropy=0.4631261017713598" "computed mass accuracy=4.211163478842988" "computed mass error=0.001533344000051784" "SPLASH=splash10-0229-0049000000-f192183fbd9e962026c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CSCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "scan number=930" "collision energy spread=15 eV" "retention time=8.596033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.186940528017812" "computed normalized entropy=0.7718940518919211" "computed mass accuracy=6.136529516543763" "computed mass error=-0.0011047680000046967" "SPLASH=splash10-01p9-9200000000-6b57844d5ea0876fc7d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O" "computed InChI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.475417" "scan number=497" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6901856760188042" "computed normalized entropy=0.9957274520849256" "computed mass accuracy=5.673473211775433" "computed mass error=-0.0016289159999587355" "SPLASH=splash10-0a59-0900000000-08e0bc3883a8879210c3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=OC1=CC=C(C=C1CO)C(O)CNCCCCCCOCCCCC=2C=CC=CC2" "computed InChI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=502" "retention time=4.600767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.278000984684676" "computed normalized entropy=0.5584997714716845" "computed mass accuracy=6.162494135527577" "computed mass error=0.0025653359999751046" "SPLASH=splash10-001j-2579100000-fb53b038459e6c536b0a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC(C(O)=NC(CC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(O)=NC(C)(C)C)CC(=N)O)C=4N=C5C=CC=CC5=CC4" "computed InChI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=327" "retention time=3.178167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0151215115569356" "computed normalized entropy=0.39854104984876637" "computed mass accuracy=0.8270874798401903" "computed mass error=5.55299999973613E-4" "SPLASH=splash10-00di-0000269000-656b50117b5dfea3b66f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(=C1)C23CC4=NC=5C=CC=CC5C=C4CC3CN(C)CC2" "computed InChI=InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1" "isotope=M + 0" "retention time=4.8938" "scan number=474" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2846763991972883" "computed normalized entropy=0.46233138778805555" "computed mass accuracy=3.0724814687380024" "computed mass error=0.001060612000060246" "SPLASH=splash10-0002-0219000000-a8bb4eddc1fb4edf6382" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO" "computed InChI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1" "scan number=413" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.92885" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.477210020467725" "computed normalized entropy=0.5034999236406114" "computed mass accuracy=4.819398479362791" "computed mass error=0.0014658480000093732" "SPLASH=splash10-0zg0-1902000000-6f85281f9e6e0312538e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1" "computed InChI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=70" "retention time=1.084117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.156290941650335" "computed normalized entropy=0.5664518321350936" "computed mass accuracy=2.410069930137899" "computed mass error=4.652640000131214E-4" "SPLASH=splash10-0036-0900000000-f287f1f9087717c7f56d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CCCNC(=NC)NC" "computed InChI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.487667" "scan number=1152" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.175484907623494" "computed normalized entropy=0.5533014713361336" "computed mass accuracy=3.682895974083122" "computed mass error=7.481840000309603E-4" "SPLASH=splash10-00di-9600000000-94527d86c63699064d7f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CC(O)C)C" "computed InChI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.127483" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7995950053270309" "computed normalized entropy=0.4648673629337015" "computed mass accuracy=3.6691672757296816" "computed mass error=6.827880000059849E-4" "SPLASH=splash10-004i-6900000000-96dbf6115072bf099ea3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C#CCN(C)C(C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=119" "retention time=1.526683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1530138805288117" "computed normalized entropy=0.27049037548864857" "computed mass accuracy=1.7245116366666335" "computed mass error=3.244560000155161E-4" "SPLASH=splash10-0006-9100000000-63222b027c1c4567c0ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CO" "computed InChI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" "isotope=M + 0" "retention time=8.26715" "collision energy spread=15 eV" "scan number=850" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1785136632189013" "computed normalized entropy=0.4465661469319857" "computed mass accuracy=4.423259348832988" "computed mass error=-4.690839999881291E-4" "SPLASH=splash10-01ox-9000000000-86f6a90aaad9e923c899" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN" "computed InChI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" "isotope=M + 0" "retention time=1.439383" "scan number=104" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.260963218765244" "computed normalized entropy=0.9098785336495993" "computed mass accuracy=3.043471632341858" "computed mass error=-5.39003999989518E-4" "SPLASH=splash10-003r-1900000000-454b7b42a2ee2c00bd85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2" "computed InChI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1" "isotope=M + 0" "retention time=2.800267" "collision energy spread=15 eV" "scan number=275" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8121836942306726" "computed normalized entropy=0.41354921941626643" "computed mass accuracy=4.963026320470974" "computed mass error=0.0015190960000381892" "SPLASH=splash10-0a6r-0920000000-b40fb974c48bc6588ab4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)C2(CCC2)C(N(C)C)CC(C)C" "computed InChI=InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3" "isotope=M + 0" "retention time=1.924483" "collision energy spread=15 eV" "scan number=158" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.71729647535917" "computed normalized entropy=0.5133459276078249" "computed mass accuracy=4.805727664764002" "computed mass error=0.0013464880000242374" "SPLASH=splash10-004r-1900000000-cde6720e5153e5fce2ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" "isotope=M + 0" "retention time=9.318967" "collision energy spread=15 eV" "scan number=1084" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.926344130337692" "computed normalized entropy=0.775217906275086" "computed mass accuracy=1.3507163956759662" "computed mass error=3.5531000003174995E-4" "SPLASH=splash10-014i-9400000000-03518bb389813a21c73a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)C(O)CNC(C)C)C" "computed InChI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=524" "retention time=4.711983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4546298440168686" "computed normalized entropy=0.4692370248455695" "computed mass accuracy=6.079558185871749" "computed mass error=0.0016605000000140535" "SPLASH=splash10-06si-0950000000-b72e5e6338d0b8898f70" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1(C)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC21C" "computed InChI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.198717" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3174790710397801" "computed normalized entropy=0.3033006645305849" "computed mass accuracy=3.5241339746224964" "computed mass error=0.0011603560000708057" "SPLASH=splash10-004i-0109000000-b32ba28446f58b0b7b3a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(C=C2)CO)C" "computed InChI=InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1" "isotope=M + 0" "retention time=1.674317" "collision energy spread=15 eV" "scan number=139" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7433695884322336" "computed normalized entropy=0.3574852062596177" "computed mass accuracy=1.7009630959288708" "computed mass error=-3.828639999881034E-4" "SPLASH=splash10-004i-0900000000-bfecc35d096bfac41070" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(=O)O" "computed InChI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.463217" "scan number=411" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=1.808960625534253" "computed mass error=2.153279999959068E-4" "SPLASH=splash10-014i-0900000000-ba31daf63e184a36c9fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" "isotope=M + 0" "retention time=8.049367" "collision energy spread=15 eV" "scan number=974" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3862943611198906" "computed normalized entropy=1.0" "computed mass accuracy=1.4208432544402447" "computed mass error=-4.875239999933001E-4" "SPLASH=splash10-0b9o-9404000000-1d981db61b2f46503e23" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=C3)C=CC1=O" "computed InChI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13-" "isotope=M + 0" "scan number=174" "collision energy spread=15 eV" "retention time=2.01345" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.571545736984685" "computed normalized entropy=0.5503188385629811" "computed mass accuracy=1.4196522358140486" "computed mass error=-5.665479999379386E-4" "SPLASH=splash10-001j-0129000000-c5031d8b7bcf58effde8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)CCCCN=C=S" "computed InChI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.141683" "scan number=17" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3393213822783874" "computed normalized entropy=0.4945703671716525" "computed mass accuracy=4.392244882591045" "computed mass error=-7.819719999986319E-4" "SPLASH=splash10-0229-9400000000-8b146f625756b51e3f1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC)CC=1C=CC=2NC=C(C2C1)CCN(C)C" "computed InChI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.309117" "scan number=453" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.334658952898319" "computed normalized entropy=0.4859801676884517" "computed mass accuracy=0.418420044911768" "computed mass error=-1.2391199999228775E-4" "SPLASH=splash10-0a4i-7970000000-4f729bbec1d3478babad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C(O)CNC" "computed InChI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=568" "retention time=5.350117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7149293028106753" "computed normalized entropy=0.6434232361941769" "computed mass accuracy=1.162055679371668" "computed mass error=1.9534400001930408E-4" "SPLASH=splash10-0k9l-2900000000-e750acb9af3b81a916c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(OC)C(O)=C(OC)C4" "computed InChI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=405" "retention time=4.323367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9317783924468832" "computed normalized entropy=0.19861634989305865" "computed mass accuracy=3.470307616477133" "computed mass error=-0.0017668279999156766" "SPLASH=splash10-0002-0009000000-e2de7223950280af1b79" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)" "isotope=M + 0" "scan number=97" "collision energy spread=15 eV" "retention time=1.354083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6838697553989244" "computed normalized entropy=0.6453342644176506" "computed mass accuracy=4.518354338647381" "computed mass error=-8.994199999676766E-4" "SPLASH=splash10-0006-2900000000-813edd9d30035a13c994" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1C=2C=CC=CC2NC3=C1CCCC3" "computed InChI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=407" "retention time=3.98535" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6694993682582369" "computed normalized entropy=0.36746446098399344" "computed mass accuracy=8.163491602781608" "computed mass error=0.0016255520000072465" "SPLASH=splash10-0002-0900000000-bf6463cecc7975f6f539" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(=CC2CCC(O)C(OC)C2)C)C(C)C(O)CC(=O)C(C=C(C)CC(C)CC(OC)C3OC(O)(C(=O)C(=O)N4CCCCC14)C(C)CC3OC)CC=C" "computed InChI=InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" "isotope=M + 0" "retention time=1.08035" "scan number=75" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.865112496678167" "computed normalized entropy=0.8598249260900023" "computed mass accuracy=1.8056805834147749" "computed mass error=-0.0014526480000540687" "SPLASH=splash10-014i-0010040900-bf30d2ed25e2fe9fcfad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1" "computed InChI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1" "isotope=M + 0" "retention time=1.099933" "scan number=75" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0199359128739323" "computed normalized entropy=0.6061860569199357" "computed mass accuracy=4.018778591937181" "computed mass error=0.0015679120000413604" "SPLASH=splash10-014i-0391000000-3b000d32dd333b37a613" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CCCNC(=N)NC" "computed InChI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.80115" "scan number=1189" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6690022686873542" "computed normalized entropy=0.5774351566118895" "computed mass accuracy=2.124163688998127" "computed mass error=-4.017519999877095E-4" "SPLASH=splash10-00di-9400000000-592ee01487a3bc150016" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "computed InChI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" "scan number=662" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.828917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7357049328301883" "computed normalized entropy=0.626023224760156" "computed mass accuracy=1.8404419600624615" "computed mass error=9.502199999360528E-4" "SPLASH=splash10-03di-0001900000-abec6ab7a9372d755d01" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O" "computed InChI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.778017" "scan number=148" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1685940907165837" "computed normalized entropy=0.7365050205015642" "computed mass accuracy=3.5360522118018443" "computed mass error=-0.0010787239999672238" "SPLASH=splash10-0f7k-0940000000-0347d51a296293621664" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(F)=CN1C2OCCC2" "computed InChI=InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)" "isotope=M + 0" "retention time=1.218683" "scan number=87" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0900596587107838" "computed normalized entropy=0.992215060722018" "computed mass accuracy=5.95013174789108" "computed mass error=-0.0011963679999951182" "SPLASH=splash10-023r-5900000000-4be30f75dfd97f68484f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(NNC=C1C=NC=2C=CC(OC)=CC21)NCCCCC" "computed InChI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21)/b12-11+" "isotope=M + 0" "retention time=2.987667" "collision energy spread=15 eV" "scan number=290" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.409556248758923" "computed normalized entropy=0.6114754969400685" "computed mass accuracy=4.843311857457353" "computed mass error=0.0014636440000117545" "SPLASH=splash10-0kmr-1921000000-c3b1c419a476872f9b79" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)CN3C4=CC(=CC(=C4N=C3CCC)C)C5=NC=6C=CC=CC6N5C" "computed InChI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=92" "retention time=1.2626" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6053608940984785" "computed normalized entropy=0.34286969250208227" "computed mass accuracy=2.2276767978523364" "computed mass error=0.0011478000000124666" "SPLASH=splash10-014j-0011590000-bcc20c727ec7d47c63d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1O)C=3C=CC=CC3)C" "computed InChI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3" "isotope=M + 0" "retention time=1.05795" "collision energy spread=15 eV" "scan number=74" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.641193980890237" "computed normalized entropy=0.2693321062734103" "computed mass accuracy=6.538765320903151" "computed mass error=0.001968664000003173" "SPLASH=splash10-0a4i-0090000000-9673390f01a5b4e092dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(N)C=1N=CN2C(=O)N(N=NC12)C" "computed InChI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.342117" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8656131369062616" "computed normalized entropy=0.5598735405373333" "computed mass accuracy=2.047717111600377" "computed mass error=-3.994319999947038E-4" "SPLASH=splash10-0a4r-9300000000-54c5513b9306663033cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCN(C2=NC=3C=C(OC)C(OC)=CC3C(=N)N2)CC1)C4OCCC4" "computed InChI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)" "isotope=M + 0" "retention time=4.597767" "collision energy spread=15 eV" "scan number=487" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.157508889975448" "computed normalized entropy=0.40798032275085233" "computed mass accuracy=0.17959907057494284" "computed mass error=6.971999999905165E-5" "SPLASH=splash10-000l-0097000000-468a4a1a20cdcf547fb8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C(#CC(C)(C)C)C=CCN(C)CC1=CC=CC=2C=CC=CC21" "computed InChI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+" "isotope=M + 0" "scan number=104" "collision energy spread=15 eV" "retention time=1.371433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8196708204910084" "computed normalized entropy=0.4896195370584722" "computed mass accuracy=1.970531687763273" "computed mass error=-5.758000000355423E-4" "SPLASH=splash10-0006-2900000000-005e3baf4641584c0e69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCNC(CO)(CO)CO" "computed InChI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=830" "retention time=7.4297" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5035958243140187" "computed normalized entropy=0.45839267365609704" "computed mass accuracy=1.8072784032038967" "computed mass error=4.1580000004159956E-4" "SPLASH=splash10-000i-0900000000-5a119c422e8f2e15c45c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1" "computed InChI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" "isotope=M + 0" "scan number=73" "collision energy spread=15 eV" "retention time=1.061817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5752311965054306" "computed normalized entropy=0.6002227108377326" "computed mass accuracy=2.0533523640237776" "computed mass error=5.938639999953921E-4" "SPLASH=splash10-052k-7950000000-1e91c01c40b2b2b644c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(O)=NCC" "computed InChI=InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=884" "retention time=7.3822" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3517502532267172" "computed normalized entropy=0.6500544622835285" "computed mass accuracy=0.4665240499708871" "computed mass error=8.169200003749211E-5" "SPLASH=splash10-001i-9400000000-a38f88002cc84f835dbf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C=2N=CNC2N(C(=O)N1C)C" "computed InChI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" "isotope=M + 0" "scan number=120" "collision energy spread=15 eV" "retention time=1.541617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7616126776052075" "computed normalized entropy=0.48428067412091585" "computed mass accuracy=1.6485348671679099" "computed mass error=2.985040000282879E-4" "SPLASH=splash10-00e9-1900000000-ed542e24b64a5084bd58" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1NCSC1" "computed InChI=InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)" "isotope=M + 0" "retention time=6.68975" "collision energy spread=15 eV" "scan number=790" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.332448417564766" "computed normalized entropy=0.6847430330797306" "computed mass accuracy=13.620304241129151" "computed mass error=-0.001825463999978183" "SPLASH=splash10-0a4r-9000000000-509dcfc6d021c16defb5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=1C=2C=CC(N)=CC2SC3=CC(=[NH2+])C=CC13" "computed InChI=InChI=1S/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2/p+1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.72535" "scan number=457" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9368883075390159" "computed normalized entropy=0.8527924884900403" "computed mass accuracy=198.3614975320864" "computed mass error=0.027184629954632555" "SPLASH=splash10-00kr-1900000000-03ee22ce7695bee7517d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)C(O)C" "computed InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.94795" "scan number=1035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5285447100673957" "computed normalized entropy=0.3797294814228363" "computed mass accuracy=0.9923591642223035" "computed mass error=-1.1914799999601655E-4" "SPLASH=splash10-0abc-9000000000-ef4e8ee95174c3e2ce99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2)C" "computed InChI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=242" "retention time=2.6734" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2439901772329878" "computed normalized entropy=0.40859944463513165" "computed mass accuracy=2.272547584673693" "computed mass error=5.524519999937638E-4" "SPLASH=splash10-004i-1900000000-3b66dacce51298e86acd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1CN(CCC=C(C=2SC=CC2C)C=3SC=CC3C)CCC1" "computed InChI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=439" "retention time=4.089517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9826298344557656" "computed normalized entropy=0.5401885259763018" "computed mass accuracy=2.267661471381729" "computed mass error=8.529599999747006E-4" "SPLASH=splash10-004j-0984000000-00c8d24cf8d22c9acc1d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CC2=C(CC1)C3CCC4(C)C(CCC4(O)C#C)C3C(C)C2" "computed InChI=InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1" "scan number=66" "retention time=0.9952833" "isotope=M + 0" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.414383425045778" "computed normalized entropy=0.9716193665672556" "computed mass accuracy=7.362814996265393" "computed mass error=-0.0023061359999587694" "SPLASH=splash10-052r-0911000000-cd49aa6f4c12f6895104" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=CC1CN2CC=3C=CSC3CC2" "computed InChI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.156717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.954945801632363" "computed normalized entropy=0.3824238011845603" "computed mass accuracy=0.4700737367648346" "computed mass error=-1.2412799998173796E-4" "SPLASH=splash10-0fb9-0910000000-572338d5335a0bc0c9bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CCS(=O)(=O)CC)C" "computed InChI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3" "isotope=M + 0" "retention time=1.0447" "collision energy spread=15 eV" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.377609931369238" "computed normalized entropy=0.6141788878102277" "computed mass accuracy=2.608547728154678" "computed mass error=6.471040000519679E-4" "SPLASH=splash10-00fs-3940000000-632130584e2139af6147" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(C)(C)C" "computed InChI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=500" "retention time=5.2026" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0422867645649654" "computed normalized entropy=0.37592548660551955" "computed mass accuracy=2.890655818562481" "computed mass error=-2.1990800000537547E-4" "SPLASH=splash10-0a4i-9000000000-9a270878a14c170991b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)C(N)C" "computed InChI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)" "isotope=M + 0" "scan number=491" "collision energy spread=15 eV" "retention time=4.801517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.35664504540497" "computed normalized entropy=0.3757064209780161" "computed mass accuracy=1.8684860608612373" "computed mass error=3.6086800002976815E-4" "SPLASH=splash10-0006-9400000000-3b9886e9ecc5ed9ae1d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)C" "computed InChI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=200" "retention time=2.23165" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3548226500916507" "computed normalized entropy=0.5513720065256917" "computed mass accuracy=4.4732295211075455" "computed mass error=0.001459388000000672" "SPLASH=splash10-007k-1911000000-d0b261a97e7b3a9790d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(OCCCCC=2N=NNN2)C(=C1O)CCC)C" "computed InChI=InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=72" "retention time=1.0417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1694266046069104" "computed normalized entropy=0.6441948967664821" "computed mass accuracy=5.744237625260622" "computed mass error=0.0018334360000267225" "SPLASH=splash10-004i-1910000000-229715c36daa944d051b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(OCC12OCC3OC(OC3C2OC(O1)(C)C)(C)C)N" "computed InChI=InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.9950833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.893639343912873" "computed normalized entropy=0.9731381198829677" "computed mass accuracy=1.069173495063548" "computed mass error=-3.636319999600346E-4" "SPLASH=splash10-0c0r-9850000000-ae199550ba647589f088" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=C(C5=CC4C3)CN(C)C" "computed InChI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1" "isotope=M + 0" "scan number=519" "collision energy spread=15 eV" "retention time=5.476333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.060579791203454" "computed normalized entropy=0.4494208084984992" "computed mass accuracy=1.784022523672387" "computed mass error=7.531640000593143E-4" "SPLASH=splash10-004i-1009000000-8b411aeb41ec55e783e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C2=CC=C(C(=O)C=3C=CC=CC3)N2CC1" "computed InChI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.30285" "scan number=96" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4612160742685893" "computed normalized entropy=0.3353944760588653" "computed mass accuracy=5.3913850234033465" "computed mass error=0.001380724000000555" "SPLASH=splash10-0a4i-1900000000-c077c456a87fe3cf4f5f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC(O)=NC(C)C)C1=CNC=CC1=NC2=CC=CC(=C2)C" "computed InChI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.499917" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.657935169994485" "computed normalized entropy=0.4789869753686524" "computed mass accuracy=6.050668079710518" "computed mass error=0.0021125000000097316" "SPLASH=splash10-03dl-0390000000-62b58a11334785506a9f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=NC(=C(F)C=C2C1=O)N3CCC(N)C3)C4=CC=C(F)C=C4F" "computed InChI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=536" "retention time=4.632333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4511021765989045" "computed normalized entropy=0.2953804430293273" "computed mass accuracy=1.2317417123794272" "computed mass error=4.989999999907013E-4" "SPLASH=splash10-000i-0009100000-805b577364b2e07056cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1(C=2C=CC=C(OC)C2)CCCCC1CN(C)C" "computed InChI=InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=261" "retention time=2.629267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2444454903628746" "computed normalized entropy=0.31197053581468187" "computed mass accuracy=2.630466338625045" "computed mass error=6.949600000325518E-4" "SPLASH=splash10-0a4i-9000000000-92d2881026d713ecc046" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1N=C(O)C=CC2=CC=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=93" "retention time=1.259467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.787157900438066" "computed normalized entropy=0.40444045374363724" "computed mass accuracy=1.3673272532444303" "computed mass error=-4.4864400001642935E-4" "SPLASH=splash10-0006-0900000000-40b27d1537ec21263ae0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2" "computed InChI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1" "isotope=M + 0" "scan number=436" "collision energy spread=15 eV" "retention time=4.640017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.671672623087335" "computed normalized entropy=0.6169099810958794" "computed mass accuracy=4.969269063942458" "computed mass error=-0.0019436640000094485" "SPLASH=splash10-004i-0590000000-762c7d12b04317ed9fe7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N2C=CC=CC2=NN1CCCN3CCN(C=4C=CC=C(Cl)C4)CC3" "computed InChI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" "scan number=249" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.57345" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8332519940587129" "computed normalized entropy=0.34254495323627043" "computed mass accuracy=5.2020458916056525" "computed mass error=0.0019359960000429055" "SPLASH=splash10-00ba-0904000000-f714d565524392760fef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1231" "retention time=9.717716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5319740730267541" "computed normalized entropy=0.7872789366818844" "computed mass accuracy=0.5153660122733247" "computed mass error=-2.1804599998631602E-4" "SPLASH=splash10-004j-9730000000-2dd70fd1cca6294da375" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(OC1C(OC=2C=CC=CC2COC(=O)C3(O)C=CCCC3=O)OC(CO)C(O)C1O)C=4C=CC=CC4" "computed InChI=InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.507783" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1972245773362196" "computed normalized entropy=1.0" "computed mass accuracy=4.984649481659849" "computed mass error=-0.002637715999981083" "SPLASH=splash10-03xr-2290240000-9b393537704c3a926fe0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4Cl" "computed InChI=InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.202433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9455232598517276" "computed normalized entropy=0.45491586336399337" "computed mass accuracy=2.979884694095175" "computed mass error=0.0010222560000556769" "SPLASH=splash10-0006-0019000000-ba348629a76a788c3fe8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(OC2=CC=3N=C(SC)NC3C=C2Cl)=C1Cl" "computed InChI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=1.00715" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2034923349523368" "computed normalized entropy=0.4643885887810211" "computed mass accuracy=2.2090358555014" "computed mass error=-7.929479999688738E-4" "SPLASH=splash10-052f-0129000000-b61cd69698f541a6dd0f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(C)CC4" "computed InChI=InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" "isotope=M + 0" "scan number=223" "collision energy spread=15 eV" "retention time=2.324983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5689228001891986" "computed normalized entropy=0.48043223096441146" "computed mass accuracy=3.235325030285447" "computed mass error=0.0013205720000541987" "SPLASH=splash10-0btc-1911400000-71c9cc702ef89a00fc7b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2N(C(=N)O)C=3C=CC=CC3C1" "computed InChI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.1349" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1603183594675137" "computed normalized entropy=0.4777574896872681" "computed mass accuracy=4.529370604260603" "computed mass error=0.0011463760000083312" "SPLASH=splash10-053r-0790000000-6677215014543040e20f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(C=1C=CC=CC1)(N(C)C)CC)C2=CC(OC)=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=119" "retention time=1.522517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.86134607250208" "computed normalized entropy=0.5007840180666264" "computed mass accuracy=0.6464816526930964" "computed mass error=2.5097200000345765E-4" "SPLASH=splash10-0002-1910000000-ca0f421f40d99a3290e6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)N(C=3C=CC=CC3CC2)CC(C)CN(C)C" "computed InChI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" "isotope=M + 0" "scan number=183" "collision energy spread=15 eV" "retention time=2.19435" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.293489134148956" "computed normalized entropy=0.42969044902388726" "computed mass accuracy=5.504966660396681" "computed mass error=0.0016251680000323177" "SPLASH=splash10-0zfr-4950000000-5ae01c70721b3d34de20" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=1C=CC=CC1N(CC=2C=CC=CC2)CCN(C)C" "computed InChI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.044683" "scan number=172" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.36559270811105" "computed normalized entropy=0.3919476407239112" "computed mass accuracy=4.982112333442507" "computed mass error=0.0012763280000172017" "SPLASH=splash10-03xu-4890000000-11bd089428a9ddf213cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC2=C1CCC3(C)C2CC4OC45C(O)C6(OC6C7OC753)C(C)C" "computed InChI=InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1" "isotope=M + 0" "scan number=68" "retention time=1.02105" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.019610872367607" "computed normalized entropy=0.6198744723488273" "computed mass accuracy=0.45543802196162164" "computed mass error=-1.644879999389559E-4" "SPLASH=splash10-03di-0509000000-f43a379178da0e757680" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1)C3=CNC=4C=CC=CC43" "computed InChI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?" "isotope=M + 0" "retention time=4.0178" "collision energy spread=15 eV" "scan number=425" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.08569667967429" "computed normalized entropy=0.45096409511501584" "computed mass accuracy=1.5644539455096953" "computed mass error=4.4611999999233376E-4" "SPLASH=splash10-00du-4950000000-62003277e56e9bc73783" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1CNCCC1)C2=CC(OC)=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=496" "retention time=4.849517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.424018243791974" "computed normalized entropy=0.4850740995171092" "computed mass accuracy=2.48398435452769" "computed mass error=-7.331840000119882E-4" "SPLASH=splash10-0002-1910000000-602155b4fb118af34921" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.7123" "scan number=451" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8057856902137188" "computed normalized entropy=0.48010891063176875" "computed mass accuracy=6.358435393128344" "computed mass error=-0.001024383999975953" "SPLASH=splash10-0006-0900000000-bf4d54279efc71601f3b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=C=1C=CC2=C(C1)NC3=C2CCNC3" "computed InChI=InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=518" "retention time=4.7218" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4895096088464697" "computed normalized entropy=0.4156555705237032" "computed mass accuracy=3.3251861990141296" "computed mass error=5.756160000203181E-4" "SPLASH=splash10-0006-0900000000-abb1f0dd2ce6eaf327f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=782" "retention time=6.465133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.305518279265193" "computed normalized entropy=0.6537953970308084" "computed mass accuracy=1.2366057213994974" "computed mass error=-2.536239999813006E-4" "SPLASH=splash10-00kb-0900000000-4057341ceb8e1044dd07" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3" "computed InChI=InChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)" "isotope=M + 0" "scan number=670" "collision energy spread=15 eV" "retention time=6.742333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3942938220798216" "computed normalized entropy=0.5814656869700006" "computed mass accuracy=0.8387677944328279" "computed mass error=-4.262680000124419E-4" "SPLASH=splash10-000b-0983000000-1fbc308feee446432009" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1" "isotope=M + 0" "retention time=7.05055" "collision energy spread=15 eV" "scan number=730" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5485607140957722" "computed normalized entropy=0.4468201725482885" "computed mass accuracy=0.8757483814195308" "computed mass error=3.022599999553677E-4" "SPLASH=splash10-000i-0900000000-c7b926f53cad0776a9ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)CCN" "computed InChI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" "isotope=M + 0" "retention time=5.254817" "collision energy spread=15 eV" "scan number=488" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5620622571199125" "computed normalized entropy=0.5633948679766797" "computed mass accuracy=4.634432296944437" "computed mass error=-6.399719999876652E-4" "SPLASH=splash10-00di-4900000000-0dbf680d7907746b5644" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=748" "retention time=7.280383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1831133079121168" "computed normalized entropy=0.5399667635383183" "computed mass accuracy=3.464311095316302" "computed mass error=6.307879999951638E-4" "SPLASH=splash10-00rf-6900000000-e095fe9917390dc51546" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=C2C(=CC1O)C(C=3C=CC=CC3)CN(C)CC2" "computed InChI=InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1" "isotope=M + 0" "retention time=3.053167" "collision energy spread=15 eV" "scan number=297" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1888630366039408" "computed normalized entropy=0.6160685454163409" "computed mass accuracy=1.8469120891348092" "computed mass error=5.321240000171201E-4" "SPLASH=splash10-000l-4980000000-98a51c6c447f83419448" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=CC(O)=N1" "computed InChI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=227" "retention time=2.432017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0821955300387673" "computed normalized entropy=0.9850568223215079" "computed mass accuracy=9.31907797246734" "computed mass error=-0.0010533680000008872" "SPLASH=splash10-00dp-9000000000-9f229e9fc2c43a4786b2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(NCCCN2CCN(C=3C=CC=CC3OC)CC2)N(C(=O)N1C)C" "computed InChI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3" "isotope=M + 0" "scan number=470" "collision energy spread=15 eV" "retention time=4.556133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.158626992676599" "computed normalized entropy=0.5493844307422341" "computed mass accuracy=0.7320625209521299" "computed mass error=2.8421199999684177E-4" "SPLASH=splash10-053e-0892000000-42483a63a55a81599eae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3N=C(O)C)C(O)C2O" "computed InChI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1" "isotope=M + 0" "retention time=9.5631" "collision energy spread=15 eV" "scan number=1200" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5873017050613232" "computed normalized entropy=0.6619562259735073" "computed mass accuracy=3.70723399826851" "computed mass error=0.0022543359999644963" "SPLASH=splash10-0udr-0960000000-2da63ac57bb1b5c26e76" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3N=C(O)C)C(O)C2O" "computed InChI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15?,16-/m1/s1" "isotope=M + 0" "scan number=1284" "collision energy spread=15 eV" "retention time=9.547967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8346065451904505" "computed normalized entropy=0.6951749492527748" "computed mass accuracy=3.857451201461762" "computed mass error=-0.0023456640000176776" "SPLASH=splash10-0udr-0960000000-f5778bb40a0a15f7a09b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.734783" "scan number=506" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4124074783439641" "computed normalized entropy=0.375389464142934" "computed mass accuracy=1.2734962346852723" "computed mass error=-3.1210399995984517E-4" "SPLASH=splash10-03di-1900000000-3b0d4b7175bb18bbdc69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CN=CN1" "computed InChI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" "isotope=M + 0" "retention time=3.654233" "collision energy spread=15 eV" "scan number=362" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7276105769220003" "computed normalized entropy=0.5079418754808408" "computed mass accuracy=3.571129091884114" "computed mass error=4.965680000168504E-4" "SPLASH=splash10-00dl-8900000000-58901c9ce53bdbc74f25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OCCOCN1C=NC=2C(O)=NC(=N)NC21)C(N)C(C)C" "computed InChI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=805" "retention time=6.564583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7679012496263988" "computed normalized entropy=0.4760648825095677" "computed mass accuracy=0.6792919593918101" "computed mass error=2.208800000289557E-4" "SPLASH=splash10-0udi-2900000000-dc6299089ddf9a4a0023" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3" "computed InChI=InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)" "isotope=M + 0" "scan number=68" "collision energy spread=15 eV" "retention time=1.012817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.692821265208201" "computed normalized entropy=0.6474866475527027" "computed mass accuracy=4.092021511999435" "computed mass error=-0.0012893079999685142" "SPLASH=splash10-001i-0941000000-dc120f249d8361356503" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N(C(=O)CCCC)CC1=CC=C(C=C1)C2=CC=CC=C2C=3N=NNN3)C(C)C" "computed InChI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" "isotope=M + 0" "scan number=145" "collision energy spread=15 eV" "retention time=1.802017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4466762469855423" "computed normalized entropy=0.5195159904280396" "computed mass accuracy=1.3392142627249197" "computed mass error=5.84211999978379E-4" "SPLASH=splash10-0a4u-0191000000-26f9bd89f0f5b468f3cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" "isotope=M + 0" "retention time=1.041283" "collision energy spread=15 eV" "scan number=75" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8802845209467998" "computed normalized entropy=0.801269501558191" "computed mass accuracy=2.4820097353236745" "computed mass error=3.7988400003996503E-4" "SPLASH=splash10-014i-9000000000-33c0dede213985ba74f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(NN2C(=NC(=C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(CC)CC4" "computed InChI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)" "isotope=M + 0" "scan number=145" "collision energy spread=15 eV" "retention time=1.825633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0133322713824695" "computed normalized entropy=0.43718954784957337" "computed mass accuracy=4.1892288268573985" "computed mass error=0.0020494960000405626" "SPLASH=splash10-000i-3100900000-153f981b1e120aea8a1c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C" "computed InChI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" "isotope=M + 0" "scan number=224" "retention time=2.546967" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6553125648774323" "computed normalized entropy=0.5413178027353522" "computed mass accuracy=1.958563972826715" "computed mass error=5.44896000008066E-4" "SPLASH=splash10-0ab9-8920000000-fde111c650581b18addc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(C1=CC=C(OC)C(OC)=C1)(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)C(C)C" "computed InChI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.952683" "scan number=167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4859372071031363" "computed normalized entropy=0.4632777336581168" "computed mass accuracy=0.36527000558313155" "computed mass error=1.663040000039473E-4" "SPLASH=splash10-0pvi-0912500000-57deef41c7b6dc32012f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1CCCCC1N2CCC(C=3C=CC=CC3)CC2" "computed InChI=InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=261" "retention time=2.776933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2699111116711226" "computed normalized entropy=0.4530186250724791" "computed mass accuracy=5.801560631277832" "computed mass error=0.0015095800000040072" "SPLASH=splash10-03dl-1490000000-d5f3109ec1059e698039" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN1C2=CC(OC)=C(C=C2C34CCN5CC=CC(CC)(C(OC(=O)C)C(O)(C(=O)OC)C13)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C6" "computed InChI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=433" "retention time=4.03235" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9849303107524323" "computed normalized entropy=0.21035939895204084" "computed mass accuracy=3.246882517443773" "computed mass error=0.0026800079999702575" "SPLASH=splash10-004i-0000000190-e71ca5e0363d08824831" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1(C=2C=C3C(=CC2OC)N(C)C4C(O)(C(=N)O)C(O)C5(C=CCN6CCC34C65)CC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C1" "computed InChI=InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1" "isotope=M + 0" "retention time=5.483333" "collision energy spread=15 eV" "scan number=588" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9790860349332965" "computed normalized entropy=0.22677214370634594" "computed mass accuracy=3.015430270411652" "computed mass error=0.0022748999999748776" "SPLASH=splash10-0udi-0000000900-844d9375592eb43cda3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(O)(C(=O)OC)C2N(C3=CC(OC)=C(C=C3C42CCN5CC=CC1(CC)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CN9CC(=CC(C9)C6)CC)C)C" "computed InChI=InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28?,37-,38+,39+,42+,43+,44-,45-/m0/s1" "isotope=M + 0" "scan number=430" "collision energy spread=15 eV" "retention time=4.615733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6347716247878195" "computed normalized entropy=0.5047111179913274" "computed mass accuracy=3.7968890089872227" "computed mass error=0.002959311999916281" "SPLASH=splash10-056r-0014318900-f5b400491ce31e2a6482" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC2=C(N=CC=C2C)N(C=3N=CC=CC13)C4CC4" "computed InChI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.169517" "scan number=84" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3016545492276923" "computed normalized entropy=0.5958306300216402" "computed mass accuracy=1.358662855108596" "computed mass error=3.629319999731706E-4" "SPLASH=splash10-00or-0390000000-5e6c59decf3852842c1f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4" "computed InChI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.121333" "scan number=578" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5850955281525803" "computed normalized entropy=0.6192754435592196" "computed mass accuracy=3.054270538917512" "computed mass error=-0.001322839999943426" "SPLASH=splash10-03yj-0019400000-5f1ed0158efa25005581" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(C=3N=CN=CC3F)C" "computed InChI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" "retention time=1.027517" "isotope=M + 0" "collision energy spread=15 eV" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.604950608707765" "computed normalized entropy=0.4753005343251686" "computed mass accuracy=5.653055215042863" "computed mass error=0.0019792720000282316" "SPLASH=splash10-00c0-0690000000-3c530151959ed7b0de1c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CN1C=CC(O)=NC1=O" "computed InChI=InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" "isotope=M + 0" "scan number=947" "retention time=8.41445" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.327607259999006" "computed normalized entropy=0.7062264774108357" "computed mass accuracy=2.40804414134131" "computed mass error=-4.817679999860047E-4" "SPLASH=splash10-0f89-5900000000-9ff254ce11ae6786618a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C2=C(N=CN2CC(O)CN(C)CCO)N(C(=O)N1C)C" "computed InChI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=688" "retention time=5.7772" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8739454318414213" "computed normalized entropy=0.5602343421481214" "computed mass accuracy=1.1847760973811443" "computed mass error=3.698479999911797E-4" "SPLASH=splash10-03e9-1943000000-c917a303443509e155f1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1" "computed InChI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" "isotope=M + 0" "scan number=68" "collision energy spread=15 eV" "retention time=0.9694667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2662271055259846" "computed normalized entropy=0.5557832727969386" "computed mass accuracy=16.886477600909192" "computed mass error=0.0036652640000056635" "SPLASH=splash10-0v4i-0890000000-d5b9bc7699885d57c30c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ClC1=CC(C(O)=NC2CN3CCC2CC3)=C(OC)C=C1N" "computed InChI=InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=502" "retention time=4.560367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.142472388701717" "computed normalized entropy=0.4584957987121373" "computed mass accuracy=8.76858549074602" "computed mass error=0.0027194400000212227" "SPLASH=splash10-03e9-0906000000-741f31544c638193cd75" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N=C(O)C1=CC=C(C(OC)=C1)CC2=CN(C=3C=CC(N=C(O)OC4CCCC4)=CC32)C)C=5C=CC=CC5C" "computed InChI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=1.005417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.362193084935406" "computed normalized entropy=0.48529560683732065" "computed mass accuracy=8.880655942222837" "computed mass error=0.0051172239999459634" "SPLASH=splash10-000i-0029300000-e682ec6c8f1a114b0b31" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC=1C=NN2C1N=CC=C2C=3C=CC=C(C3)N(C(=O)C)CC" "computed InChI=InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.02055" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.622754870734321" "computed normalized entropy=0.5100985005946809" "computed mass accuracy=0.7712291353939176" "computed mass error=-2.3609999999507636E-4" "SPLASH=splash10-0bti-0093000000-ded481d8554cc16203cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)OC1=CC=C(C=C1OC)C=2N=NC(O)=CC2" "computed InChI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=83" "retention time=1.192583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.945120466460094" "computed normalized entropy=0.6395247835619748" "computed mass accuracy=7.341367766457316" "computed mass error=0.0019753800000330557" "SPLASH=splash10-014r-0790000000-da2ff3808a2a16296ae0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)N(O)C(C=1SC=2C=CC=CC2C1)C" "computed InChI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)" "isotope=M + 0" "scan number=89" "collision energy spread=15 eV" "retention time=1.237333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1133652599254793" "computed normalized entropy=0.3417226122469605" "computed mass accuracy=0.10386840631780012" "computed mass error=-2.4623999991035816E-5" "SPLASH=splash10-03di-0900000000-6afa8ed9d74e4a489687" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(CO1)CC=2C=CC=3NC=C(C3C2)CCN(C)C" "computed InChI=InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1" "isotope=M + 0" "scan number=486" "collision energy spread=15 eV" "retention time=4.659" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5514089459076232" "computed normalized entropy=0.527555877634083" "computed mass accuracy=7.4506962489699715" "computed mass error=0.0021470880000151737" "SPLASH=splash10-0a5l-4970000000-656b680025b3e6f2e53c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N(C)C)CC1=C(N=C2C=CC(=CN21)C)C3=CC=C(C=C3)C" "computed InChI=InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3" "scan number=136" "isotope=M + 0" "retention time=1.6902" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.203069860688424" "computed normalized entropy=0.4260858099169434" "computed mass accuracy=0.44874415765237435" "computed mass error=-1.3829200003101505E-4" "SPLASH=splash10-06ri-0092000000-328366b403d98e30d905" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1C(O)=NC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)" "isotope=M + 0" "retention time=2.0315" "collision energy spread=15 eV" "scan number=185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4287310120559968" "computed normalized entropy=0.4622165607928573" "computed mass accuracy=6.486912543055685" "computed mass error=0.0012328520000153276" "SPLASH=splash10-0002-0900000000-fe7d4dac1a48d0d944c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.35755" "scan number=525" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8297274862070909" "computed normalized entropy=0.42639557978044423" "computed mass accuracy=0.7262186041125412" "computed mass error=4.7020199997405143E-4" "SPLASH=splash10-0002-0002009000-9140e1ccbfaca09c2294" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1CC(=O)CCC1" "computed InChI=InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" "isotope=M + 0" "retention time=1.360367" "collision energy spread=15 eV" "scan number=113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2041800331021415" "computed normalized entropy=0.6720656727551378" "computed mass accuracy=5.821958147019731" "computed mass error=6.465040000023237E-4" "SPLASH=splash10-03di-6900000000-c700b6facb27bc1dd524" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" "isotope=M + 0" "scan number=182" "collision energy spread=15 eV" "retention time=1.940883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8397543023574565" "computed normalized entropy=0.4301842255529487" "computed mass accuracy=1.367113043996634" "computed mass error=2.8582000001620145E-4" "SPLASH=splash10-000f-0900000000-e9afd3ecf531b3545fbf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1CCC(C(=O)O)CC1" "computed InChI=InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.8352" "scan number=191" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7733215817727352" "computed normalized entropy=0.3519538192633285" "computed mass accuracy=0.10017168780030622" "computed mass error=1.7135999996753526E-5" "SPLASH=splash10-004i-0900000000-2029fea69578257b651f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=C(O)N1C)N=C(O)N2C" "computed InChI=InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=631" "retention time=4.2064" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.377135837502817" "computed normalized entropy=0.45969923602987733" "computed mass accuracy=7.361476679854688" "computed mass error=0.0014358840000170403" "SPLASH=splash10-001i-0900000000-a0fad95cd0a5f2291d25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=2C=CC=CC2C1O" "computed InChI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.323533" "scan number=109" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.357544394777796" "computed normalized entropy=0.31540981964266" "computed mass accuracy=6.586160382869986" "computed mass error=0.0012318840000205" "SPLASH=splash10-0006-0900000000-ddbfd06f4d48dac10324" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1" "retention time=7.03825" "isotope=M + 0" "scan number=951" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=6.326298995103826" "computed mass error=0.001772039999991648" "SPLASH=splash10-001i-0090000000-7660d4af53037199c4ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1C=2N=CN(C2NC(=N)N1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.482433" "scan number=835" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9376636092227215" "computed normalized entropy=0.4509208796825558" "computed mass accuracy=1.4946997565220708" "computed mass error=-4.425800000262825E-4" "SPLASH=splash10-0udj-0960000000-ed38867e94cc880bea32" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1" "isotope=M + 0" "retention time=4.865317" "collision energy spread=15 eV" "scan number=732" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0209247228899132" "computed normalized entropy=0.4646428651037664" "computed mass accuracy=1.9844918298862821" "computed mass error=-5.101679999484077E-4" "SPLASH=splash10-006x-9800000000-ca060ca081fd7850b2b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C" "computed InChI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1" "isotope=M + 0" "scan number=791" "collision energy spread=15 eV" "retention time=6.00405" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9111298890759362" "computed normalized entropy=0.5085112732617392" "computed mass accuracy=5.30494419314261" "computed mass error=-0.0011516879999931007" "SPLASH=splash10-014i-0090000000-43984d94276fb311acce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCCCCCCCCO" "computed InChI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)" "isotope=M + 0" "scan number=97" "collision energy spread=15 eV" "retention time=1.195667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6280628473739254" "computed normalized entropy=0.322760456169486" "computed mass accuracy=8.718277014263602" "computed mass error=0.001631500000030428" "SPLASH=splash10-000i-0900000000-b5a9812b0f686652eabb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1OC(OC2CC3C4CCC5=CC(O)=CC=C5C4CCC3(C)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=840" "retention time=6.05475" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.46297432573177366" "computed normalized entropy=0.17543170454704352" "computed mass accuracy=0.7698754525387729" "computed mass error=-3.56603999989602E-4" "SPLASH=splash10-03di-0000900000-ce2f041f6430b75145b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=102" "retention time=1.15005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6901856760188042" "computed normalized entropy=0.9957274520849256" "computed mass accuracy=7.918323173128372" "computed mass error=-0.002733439999985876" "SPLASH=splash10-00dj-0090000000-c3d74dfc9ce3cd4618c0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)CC3" "computed InChI=InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.620417" "scan number=543" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1212909681980705" "computed normalized entropy=0.2676332627007188" "computed mass accuracy=1.4282384170202" "computed mass error=3.3575600002677675E-4" "SPLASH=splash10-000i-0970000000-10e83547011fa8e8aa6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CO" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=8.193033" "collision energy spread=15 eV" "scan number=1191" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.07518599370118596" "computed normalized entropy=0.10847046025700983" "computed mass accuracy=0.024325556889711296" "computed mass error=-8.418000049914554E-6" "SPLASH=splash10-03di-0090000000-700c2c1a10d97c13eeb5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "computed InChI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1" "isotope=M + 0" "retention time=7.328133" "collision energy spread=15 eV" "scan number=803" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.467245224036998" "computed normalized entropy=0.8379338955550255" "computed mass accuracy=38.240102365173456" "computed mass error=-0.009563275999994403" "SPLASH=splash10-014r-9540000000-2f7c61a3d1e3b1ca8f9d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.662833" "scan number=682" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3860079111524868" "computed normalized entropy=0.8611751347750347" "computed mass accuracy=5.1755162338951815" "computed mass error=0.001170103999982075" "SPLASH=splash10-0006-9300000000-7d7305fd9b4ef180c72b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=P(O)(O)OC1CC(OC1CO)N2C=NC=3C(O)=NC(=N)NC32" "computed InChI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" "isotope=M + 0" "scan number=1391" "collision energy spread=15 eV" "retention time=8.936234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9975532688520673" "computed normalized entropy=0.5126409712886036" "computed mass accuracy=4.069932357570215" "computed mass error=-0.0014084180000395463" "SPLASH=splash10-0002-0900000000-460fe643e025ba5b1d40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.167383" "scan number=646" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7282692402249009" "computed normalized entropy=0.5253352106522189" "computed mass accuracy=1.210508632874551" "computed mass error=3.221040000198627E-4" "SPLASH=splash10-0udi-0910000000-4e26d1888ffd814e63fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2" "computed InChI=InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1136" "retention time=8.260716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3409732114018689" "computed normalized entropy=0.6103032094368718" "computed mass accuracy=3.5045333948422295" "computed mass error=-0.0010760060000052363" "SPLASH=splash10-01ot-1900000000-f171e77edd074f613d3c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.136733" "scan number=322" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.843482938093069" "computed normalized entropy=0.7677712572427676" "computed mass accuracy=6.405618033053799" "computed mass error=0.0014545160000238866" "SPLASH=splash10-001i-0900000000-45855a2f2673a9e095e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=714" "retention time=4.71715" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=2.7964724038900557" "computed mass error=7.553559999564641E-4" "SPLASH=splash10-00di-0900000000-7594dcd868618b3e30b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(OC)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.644917" "scan number=274" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=3.113249983899641" "computed mass error=8.720399999901929E-4" "SPLASH=splash10-001i-0900000000-98703b82aa96555783e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.912483" "scan number=739" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6165128366805411" "computed normalized entropy=0.38306096303406467" "computed mass accuracy=5.097401278654911" "computed mass error=0.001305419999937385" "SPLASH=splash10-0a4i-0900000000-dc5c3fd7dcdf7043c594" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=849" "retention time=5.572267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.35106320200175434" "computed normalized entropy=0.2532385702832657" "computed mass accuracy=6.898324203357369" "computed mass error=-0.00204257999996571" "SPLASH=splash10-0udi-0900000000-842f43083a293ab67d59" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=4.171033" "collision energy spread=15 eV" "scan number=629" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9890204144801342" "computed normalized entropy=0.3248523979411647" "computed mass accuracy=4.825677139706406" "computed mass error=0.0013564520000386437" "SPLASH=splash10-0019-0960000000-387331766384db52fcd3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=2.366" "collision energy spread=15 eV" "scan number=304" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3292994442656774" "computed normalized entropy=0.6049902490519374" "computed mass accuracy=1.1274079249866622" "computed mass error=2.8983200002130616E-4" "SPLASH=splash10-01ox-7190000000-16a3eafb2b161a108986" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)CC2" "computed InChI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.762467" "scan number=163" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.13962218986156455" "computed normalized entropy=0.2014322409113365" "computed mass accuracy=2.041312916962096" "computed mass error=-4.308640000090236E-4" "SPLASH=splash10-0006-9000000000-402586845ee7d8fde52b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1O" "computed InChI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=244" "retention time=2.5194" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1773749547744283" "computed normalized entropy=0.4155617003726307" "computed mass accuracy=9.589075472025504" "computed mass error=0.0014673279999897204" "SPLASH=splash10-0a4i-0900000000-9c5f3589aeafcadbb3d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC1=CC=CC(C=2C=CC=CC2)=C1O" "computed InChI=InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" "isotope=M + 0" "scan number=77" "collision energy spread=15 eV" "retention time=1.047333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7721131916738357" "computed normalized entropy=0.3107212062633051" "computed mass accuracy=5.42289573432541" "computed mass error=-0.0010035600000151135" "SPLASH=splash10-000i-0900000000-50836f566a346e22c323" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)COC1=CC=C(Cl)C=C1Cl" "computed InChI=InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" "isotope=M + 0" "retention time=1.372467" "collision energy spread=15 eV" "scan number=111" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7420872013971963" "computed normalized entropy=0.19610201210472042" "computed mass accuracy=0.5636229117086533" "computed mass error=-1.2341199999355013E-4" "SPLASH=splash10-03di-0900000000-3a7a6e481f56b24f9bc8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN=C(O)N=C1O" "computed InChI=InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" "isotope=M + 0" "retention time=4.3411" "collision energy spread=15 eV" "scan number=498" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9030039757930227" "computed normalized entropy=0.43425311925987053" "computed mass accuracy=0.8425795289346717" "computed mass error=-1.306080000063048E-4" "SPLASH=splash10-00kf-9000000000-6e90817413021eb4cba9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=CC1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.082767" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7268596229596807" "computed normalized entropy=0.2754239609738405" "computed mass accuracy=0.5980536327578662" "computed mass error=8.194800000183022E-5" "SPLASH=splash10-0a4i-0900000000-02d533d7eb4c42229338" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" "isotope=M + 0" "retention time=9.501966" "collision energy spread=15 eV" "scan number=1273" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=4.658845231274494" "computed mass error=-8.809280000150466E-4" "SPLASH=splash10-0006-0900000000-486040b7ae490d262509" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=OC=1N=C2C(O)=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=138" "retention time=1.561817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.269060769399809" "computed normalized entropy=0.42362289200638653" "computed mass accuracy=9.981979730266747" "computed mass error=0.0015975359999913508" "SPLASH=splash10-03di-0900000000-3bc3d95d9c074ca27179" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" "isotope=M + 0" "scan number=1359" "collision energy spread=15 eV" "retention time=8.4786" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=10.364901874988039" "computed mass error=-0.003535524000028545" "SPLASH=splash10-03di-0900000000-86aff2958991c7eb6d7d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(OC)C1N" "computed InChI=InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.162883" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18289737794534294" "computed normalized entropy=0.16648036785304532" "computed mass accuracy=5.015615608946288" "computed mass error=8.328519999736272E-4" "SPLASH=splash10-0a4i-0900000000-27d05486bc489046911b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=CC=1C=CC=CC1C(=O)O" "computed InChI=InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)" "isotope=M + 0" "retention time=2.929533" "collision energy spread=15 eV" "scan number=286" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=6.160451203833777" "computed mass error=-9.180519999745229E-4" "SPLASH=splash10-004i-9000000000-963a28c98930046f9db6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=386" "retention time=2.8236" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3996070517120327" "computed normalized entropy=0.8696247558846671" "computed mass accuracy=5.017660448972535" "computed mass error=-0.00150554400005376" "SPLASH=splash10-001i-0921000000-7d720fd42c8168350aa7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)CC1O" "computed InChI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1254" "retention time=8.90855" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=9.673092374605964" "computed mass error=-0.002960418000043319" "SPLASH=splash10-0006-9000000000-d236c094fbaf8d2136b4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C=1OC=CC1" "computed InChI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=262" "retention time=2.687217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6365141682948128" "computed normalized entropy=0.9182958340544894" "computed mass accuracy=7.494955391405897" "computed mass error=8.320120000178122E-4" "SPLASH=splash10-0005-9000000000-e17290fc47a6471d7b25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(O)C(C)C" "computed InChI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.5658" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.690829751097229" "computed normalized entropy=0.9966566560065292" "computed mass accuracy=3.2618547859992715" "computed mass error=3.818200000154093E-4" "SPLASH=splash10-052f-9000000000-1837dbe9ec7e7648abac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(O)C(O)CC(C)C" "computed InChI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)" "isotope=M + 0" "scan number=168" "collision energy spread=15 eV" "retention time=1.683733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9746121783823649" "computed normalized entropy=0.7030340782711139" "computed mass accuracy=0.5206631808519702" "computed mass error=-6.824399997640285E-5" "SPLASH=splash10-000i-9100000000-b13176bdf03a9a3860aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=1C=CC=CC1O" "computed InChI=InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" "isotope=M + 0" "retention time=1.084" "collision energy spread=15 eV" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.34515339540713874" "computed normalized entropy=0.3141721597030209" "computed mass accuracy=4.929087888103531" "computed mass error=5.965680000059592E-4" "SPLASH=splash10-00di-0900000000-71123584d3741c4699ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=CC=1C=CC=CC1O" "computed InChI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.396533" "scan number=113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4002172980367342" "computed normalized entropy=0.3849303457164178" "computed mass accuracy=16.142298919302316" "computed mass error=0.002631884000010132" "SPLASH=splash10-014i-0900000000-da086943a2f1f1a03bf2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(O)(C)C" "computed InChI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)" "scan number=249" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.3275" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.487226887554621" "computed normalized entropy=0.7029198144628164" "computed mass accuracy=2.602062503873865" "computed mass error=-2.6811599998666225E-4" "SPLASH=splash10-0a4i-9000000000-9717dad139d84ad078e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=CC1O" "computed InChI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.379483" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6282869873785712" "computed normalized entropy=0.23807250427188242" "computed mass accuracy=4.183534636694494" "computed mass error=6.318840000005821E-4" "SPLASH=splash10-0a4i-0900000000-4a0e118b0c4190b5de74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C(=O)O)C(C)C" "computed InChI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=407" "retention time=3.983367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0247727743980644" "computed normalized entropy=0.9327883776363325" "computed mass accuracy=2.870507940980867" "computed mass error=5.025160000116102E-4" "SPLASH=splash10-066r-0900000000-bca4c7ab97a7e5f420ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(=O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.0462" "scan number=1209" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4422358260878396" "computed normalized entropy=0.7411626003328089" "computed mass accuracy=0.6389498305545587" "computed mass error=1.2334000001601453E-4" "SPLASH=splash10-03di-2900000000-71b17dbfbcd81510fd9d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C)C=C1OC" "computed InChI=InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" "isotope=M + 0" "scan number=97" "retention time=1.308817" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.036488540024336" "computed mass error=-3.035600000202976E-4" "SPLASH=splash10-001i-0900000000-90c9c5c165a18a64dbb3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)CCC(C(=O)O)C" "computed InChI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=215" "collision energy spread=15 eV" "retention time=2.246183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7965676152706302" "computed normalized entropy=0.38306804942789535" "computed mass accuracy=1.1526996058816465" "computed mass error=1.6719999999281754E-4" "SPLASH=splash10-0udi-3900000000-b765097effcfd64520f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC" "computed InChI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.051084" "scan number=731" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6804759578198778" "computed normalized entropy=0.42280348472140294" "computed mass accuracy=2.5593900252089035" "computed mass error=3.328519999854507E-4" "SPLASH=splash10-00di-9000000000-cc6016b62e521f7f96df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1" "computed InChI=InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=969" "retention time=7.031983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6343129419747897" "computed normalized entropy=0.28868826087126326" "computed mass accuracy=1.0546835443362352" "computed mass error=-3.2911400001012225E-4" "SPLASH=splash10-001i-0900000000-da131919b0c7802f19b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N(C=CC(=N)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=4.9688" "collision energy spread=15 eV" "scan number=747" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6267719774948204" "computed normalized entropy=0.9079187276156457" "computed mass accuracy=3.1026997605443594" "computed mass error=-7.945800000470626E-4" "SPLASH=splash10-0uki-1900000000-5aa63a7e2fcb9f2de3f1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(OC)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=6.14255" "collision energy spread=15 eV" "scan number=956" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3475398878307392" "computed normalized entropy=0.7520763311000113" "computed mass accuracy=2.1701496187865352" "computed mass error=-6.425800000329218E-4" "SPLASH=splash10-03di-0910000000-465747a168f4d984c8c0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"InChI=InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7?,8?,11-/m1/s1" "computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(OC)C3O" "isotope=M + 0" "retention time=4.32585" "collision energy spread=15 eV" "scan number=650" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18866082427943429" "computed normalized entropy=0.10529361084426983" "computed mass accuracy=4.825677139706406" "computed mass error=0.0013564520000386437" "SPLASH=splash10-000i-0900000000-8340d992cceb38797663" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.366667" "scan number=265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5954570216108479" "computed normalized entropy=0.2863542973801609" "computed mass accuracy=7.628572642095414" "computed mass error=0.0011673279999797614" "SPLASH=splash10-0a4i-0900000000-6af6afc440fd5ae374a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" "isotope=M + 0" "retention time=2.3048" "collision energy spread=15 eV" "scan number=225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.19462559863543413" "computed normalized entropy=0.17715585438370282" "computed mass accuracy=2.291357599000053" "computed mass error=-3.8273600000593433E-4" "SPLASH=splash10-00di-0900000000-ab635c6282cac29adcfa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=CC=C(C=C1O)C(O)CO" "computed InChI=InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2" "isotope=M + 0" "collision energy spread=15 eV" "scan number=241" "retention time=2.5154" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2974178171158561" "computed normalized entropy=0.541065254948251" "computed mass accuracy=1.580589041502513" "computed mass error=2.671999999961372E-4" "SPLASH=splash10-00di-0900000000-e46cebedeaf420940471" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CN1N=CC=C1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)" "isotope=M + 0" "retention time=7.2531" "collision energy spread=15 eV" "scan number=1078" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.43751398473186404" "computed normalized entropy=0.13592136153614387" "computed mass accuracy=2.599787877333136" "computed mass error=-4.005280000001221E-4" "SPLASH=splash10-014i-9000000000-43a1012e0eba8d113e04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CN1N=CC=C1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" "isotope=M + 0" "scan number=794" "collision energy spread=15 eV" "retention time=7.25415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=1.9506964408254244" "computed mass error=-3.0052799999680246E-4" "SPLASH=splash10-014i-9000000000-aa634dbf0d6123b2f0fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)CCC=1C=CC=CC1O" "computed InChI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)" "isotope=M + 0" "scan number=105" "collision energy spread=15 eV" "retention time=1.313817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.667490989518931" "computed normalized entropy=0.44613118863212253" "computed mass accuracy=0.49571114750079165" "computed mass error=8.182000001966117E-5" "SPLASH=splash10-05fr-0900000000-5e2a2f3da58a5b166ad0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CCC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)" "isotope=M + 0" "retention time=1.334233" "scan number=104" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1417006147198323" "computed normalized entropy=0.5867180533870472" "computed mass accuracy=29.575925448038323" "computed mass error=0.004881820000008474" "SPLASH=splash10-0avi-0900000000-3905c02f3d89e6ab8354" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" "isotope=M + 0" "retention time=3.93135" "collision energy spread=15 eV" "scan number=505" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7412105909850848" "computed normalized entropy=0.7007146892756057" "computed mass accuracy=7.551421690872291" "computed mass error=0.00136719999997581" "SPLASH=splash10-00li-1900000000-096bef9aa036049b72f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(=C1)CO" "computed InChI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" "isotope=M + 0" "retention time=2.3048" "collision energy spread=15 eV" "scan number=225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5475209508160652" "computed normalized entropy=0.3949528802625737" "computed mass accuracy=6.066874231531838" "computed mass error=7.465040000056433E-4" "SPLASH=splash10-00di-0900000000-90756f7a5b85f14d7545" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC(N)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=960" "retention time=7.122617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.20608780456227682" "computed normalized entropy=0.14866092681484533" "computed mass accuracy=1.5704607564894288" "computed mass error=2.827879999927063E-4" "SPLASH=splash10-014i-0900000000-065be851039b605ff554" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1" "computed InChI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=916" "retention time=6.80365" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1803260103012871" "computed normalized entropy=0.537189517392092" "computed mass accuracy=5.8643482259266575" "computed mass error=0.0012551400000120339" "SPLASH=splash10-014i-0900000000-8494957e68d887d367b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)CC2O" "computed InChI=InChI=1S/C9H12N2O5/c12-4-5-3-6(13)8(16-5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "scan number=344" "collision energy spread=15 eV" "retention time=3.027533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.724175284227063" "computed normalized entropy=0.4499554028349105" "computed mass accuracy=2.882466926320534" "computed mass error=6.545160000257511E-4" "SPLASH=splash10-0006-9100000000-fe5bbbe8fdbf2a256b89" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C)CC(=O)O" "computed InChI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.521667" "scan number=883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0342199779601093" "computed normalized entropy=0.4973546777971143" "computed mass accuracy=1.5363379123375904" "computed mass error=-2.4741999999378095E-4" "SPLASH=splash10-0a4i-9000000000-f385776cf23323d8bd20" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1N" "computed InChI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "retention time=1.39375" "collision energy spread=15 eV" "scan number=121" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1026705879678926" "computed normalized entropy=0.42989955523300344" "computed mass accuracy=36.71982999298404" "computed mass error=0.005582915999980287" "SPLASH=splash10-0a4i-1900000000-ca92a7b65c1e65bd97d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=83" "retention time=1.072717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6260275763891494" "computed normalized entropy=0.4990728658324452" "computed mass accuracy=9.06025418372169" "computed mass error=0.0010965680000083466" "SPLASH=splash10-00dl-8900000000-e4a3de1f1dc8b38b6566" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC(O)C" "computed InChI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.838883" "scan number=185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7430482292681911" "computed normalized entropy=0.5359959977532724" "computed mass accuracy=1.6315621422705437" "computed mass error=-1.681159999833426E-4" "SPLASH=splash10-0a4l-9000000000-98b05dd3e7c705ef1f11" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.177217" "scan number=90" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9075352941050092" "computed normalized entropy=0.8260742242427029" "computed mass accuracy=8.818006189189319" "computed mass error=0.0013318840000238197" "SPLASH=splash10-0a4i-0900000000-8550432b6d96b50c99e0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1NCCC1O" "computed InChI=InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" "isotope=M + 0" "scan number=997" "collision energy spread=15 eV" "retention time=7.42855" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=5.8988605937878" "computed mass error=-7.671479999942221E-4" "SPLASH=splash10-00di-9000000000-d310a70a0f7e71cf4794" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCCCCCC(O)CC(=O)O" "computed InChI=InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)" "isotope=M + 0" "scan number=294" "collision energy spread=15 eV" "retention time=2.610633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4958002344152748" "computed normalized entropy=0.4839144906567482" "computed mass accuracy=1.1622028443009842" "computed mass error=2.523240000016358E-4" "SPLASH=splash10-0a4i-1900000000-6bf4964a29daadd16888" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC" "computed InChI=InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=184" "retention time=1.897117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5017261663067689" "computed normalized entropy=0.7238378520150068" "computed mass accuracy=2.4075656097260256" "computed mass error=2.818200000120896E-4" "SPLASH=splash10-00di-9000000000-60fa75b64bb776f2e6c2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=N#CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" "isotope=M + 0" "retention time=0.9657834" "collision energy spread=15 eV" "scan number=71" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=5.625258769849109" "computed mass error=-8.722560000080648E-4" "SPLASH=splash10-004i-0900000000-7f2402f4a9a6c8d5f7d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1OCC=2C=CC=CC2C1" "computed InChI=InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2" "isotope=M + 0" "scan number=165" "collision energy spread=15 eV" "retention time=1.941017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=12.557236801739009" "computed mass error=0.0018465039999853161" "SPLASH=splash10-0006-9000000000-5bd0db808f2da2dc92f3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(=O)C(C)CC" "computed InChI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.443833" "scan number=262" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=9.43926790615649" "computed mass error=-0.0012181799999950726" "SPLASH=splash10-0002-9000000000-504d8e46483923e70423" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CCC(C)CC(=O)O" "computed InChI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.882533" "scan number=196" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2965491705287433" "computed normalized entropy=0.521769769757491" "computed mass accuracy=0.7363968755919005" "computed mass error=1.1713599997165147E-4" "SPLASH=splash10-00kb-9600000000-e0104ef0c4bf84e817ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(=C1O)C" "computed InChI=InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.0865" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.053204508580632" "computed normalized entropy=0.4793340286851664" "computed mass accuracy=2.0033581101224094" "computed mass error=2.465040000032559E-4" "SPLASH=splash10-00di-0900000000-6134ecb855b814577cd7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=C(C)C" "computed InChI=InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=320" "collision energy spread=15 eV" "retention time=2.830767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1522646543894381" "computed normalized entropy=0.09460734907080343" "computed mass accuracy=2.0325464239901128" "computed mass error=-3.172119999703682E-4" "SPLASH=splash10-00di-9000000000-fb70c36d88dea254f78e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(C)CC(=O)O" "computed InChI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=248" "collision energy spread=15 eV" "retention time=2.318333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.40836241932594214" "computed normalized entropy=0.20985677037770273" "computed mass accuracy=0.9155432074838862" "computed mass error=-1.3280000001714143E-4" "SPLASH=splash10-0udi-0900000000-5da20063a655917a92bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC=1N=CN(C1)C" "computed InChI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" "isotope=M + 0" "retention time=9.010467" "collision energy spread=15 eV" "scan number=1202" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.229584714063351" "computed normalized entropy=0.6318815463603399" "computed mass accuracy=21.712133697052504" "computed mass error=0.003649408000001131" "SPLASH=splash10-0uxr-0900000000-21c78b8dfc63a1c9a927" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CN(C(=O)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=237" "collision energy spread=15 eV" "retention time=2.144817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5297061990576545" "computed normalized entropy=0.7642045065086203" "computed mass accuracy=9.764325952676922" "computed mass error=-0.0025101680000148008" "SPLASH=splash10-004i-0920000000-04e263f4e9c92b9ee3e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O" "computed InChI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.541117" "scan number=918" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9663854130601286" "computed normalized entropy=0.7261259086924553" "computed mass accuracy=2.6863977840491997" "computed mass error=6.045800000151758E-4" "SPLASH=splash10-03ei-0900000000-2d9d2c35ae4d70808b92" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" "isotope=M + 0" "scan number=165" "collision energy spread=15 eV" "retention time=1.941017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7297067649402005" "computed normalized entropy=0.6743629303667992" "computed mass accuracy=1.321858405144317" "computed mass error=-2.181799999902978E-4" "SPLASH=splash10-0gb9-1900000000-ae4298279d6fb30b36ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CC[Si](C)(C)C" "computed InChI=InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)" "isotope=M + 1" "collision energy spread=15 eV" "retention time=3.424067" "scan number=421" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=12.888746123251217" "computed mass error=0.0018697819999715648" "SPLASH=splash10-0udi-0900000000-7d0c88424edb78ad0464" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" "isotope=M + 0" "scan number=89" "collision energy spread=15 eV" "retention time=1.181567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.022235700561463" "computed normalized entropy=0.47598869372535557" "computed mass accuracy=11.345831199383689" "computed mass error=0.0030525800000305026" "SPLASH=splash10-014i-0390000000-046fc4daed7381f0d1f9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCCN=C(O)C" "computed InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=237" "collision energy spread=15 eV" "retention time=2.214433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.48131770473601826" "computed normalized entropy=0.34719733285735593" "computed mass accuracy=3.5901020434746913" "computed mass error=-5.172120000054292E-4" "SPLASH=splash10-0udi-0900000000-25f48ea2b441b3bed653" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCCNC(=N)N" "computed InChI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" "isotope=M + 0" "scan number=1032" "collision energy spread=15 eV" "retention time=7.31205" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6214747317663916" "computed normalized entropy=0.44829925677858595" "computed mass accuracy=8.680049362568257" "computed mass error=-0.001250591999991002" "SPLASH=splash10-0udi-1900000000-a9ee567df12c6ef67dc5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C(O)=C1)CCCCCC" "computed InChI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=83" "retention time=1.048733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0986122886681096" "computed normalized entropy=0.9999999999999998" "computed mass accuracy=1.5336491585800216" "computed mass error=2.961840000068605E-4" "SPLASH=splash10-14i6-0900000000-c198964a68f1b56248da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)" "isotope=M + 0" "scan number=499" "collision energy spread=15 eV" "retention time=4.350433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7710592280520011" "computed normalized entropy=0.32155667380425934" "computed mass accuracy=4.834290383323901" "computed mass error=9.525800000176332E-4" "SPLASH=splash10-000i-0900000000-bda8411bbb2563ffb853" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1OC(=CC(O)=C1)C" "computed InChI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" "isotope=M + 0" "scan number=114" "collision energy spread=15 eV" "retention time=1.373883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0802672230876895" "computed normalized entropy=0.3606020580090467" "computed mass accuracy=0.9442324411382286" "computed mass error=-1.1805199999059823E-4" "SPLASH=splash10-000x-9000000000-20043a7c83fa3b25aaad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=84" "retention time=1.072667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4751175957305203" "computed normalized entropy=0.5103556633158582" "computed mass accuracy=9.886483346766196" "computed mass error=0.0011965679999974554" "SPLASH=splash10-00dl-8900000000-4be2ad3857f081169cf2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N#CCC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" "retention time=1.024567" "isotope=M + 0" "collision energy spread=15 eV" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=16.752703757692018" "computed mass error=0.0022121559999845886" "SPLASH=splash10-014i-0900000000-48686a3c9bd4762eb0b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" "isotope=M + 0" "retention time=1.385317" "collision energy spread=15 eV" "scan number=115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.612820270901184" "computed normalized entropy=0.21629866744303478" "computed mass accuracy=10.622331205915762" "computed mass error=0.0017318840000086766" "SPLASH=splash10-014i-0900000000-24d874a7e5d5eff2fc81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CNC=3C=CC=C(O)C32" "computed InChI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=895" "retention time=6.367567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.248697102343876" "computed normalized entropy=0.7936914129892146" "computed mass accuracy=10.065652508276317" "computed mass error=-0.004660840000042299" "SPLASH=splash10-03dj-7330900000-100e2c57cb87e801fa0c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" "isotope=M + 0" "retention time=5.576783" "collision energy spread=15 eV" "scan number=788" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3935048531946856" "computed normalized entropy=0.5145786635076085" "computed mass accuracy=5.762686359396665" "computed mass error=0.0011182319999818446" "SPLASH=splash10-0f6x-9400000000-20e9678b0f25898c2f3b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.1206" "scan number=655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6836370561736084" "computed normalized entropy=0.622273265304913" "computed mass accuracy=7.287426318309065" "computed mass error=0.0012172639999903367" "SPLASH=splash10-00di-0900000000-2eaa6e11a13747540ecf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N#CC(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" "isotope=M + 0" "scan number=89" "retention time=1.127883" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.26803621461612404" "computed normalized entropy=0.193347258802666" "computed mass accuracy=8.764665631247087" "computed mass error=0.0012975359999813918" "SPLASH=splash10-00di-0900000000-ffdb21c6c9f25b6fa8da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "retention time=1.375167" "collision energy spread=15 eV" "scan number=121" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=6.169741990655127" "computed mass error=9.318840000105411E-4" "SPLASH=splash10-0a4i-0900000000-06074e5a536db61bbada" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.939067" "scan number=509" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4470539227608101" "computed normalized entropy=0.6585826217705655" "computed mass accuracy=9.760710158987612" "computed mass error=0.0017671999999890886" "SPLASH=splash10-029i-0900000000-b06370734aa79c2d8afb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "retention time=1.022933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.777036841042367" "computed normalized entropy=0.5605135985799243" "computed mass accuracy=3.447716543360197" "computed mass error=6.172639999704188E-4" "SPLASH=splash10-00dl-5900000000-86f6d19bba9a914d22ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.721817" "scan number=161" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0518615715436868" "computed normalized entropy=0.6032762410692402" "computed mass accuracy=1.9982894259103232" "computed mass error=-2.878440000131377E-4" "SPLASH=splash10-0gbc-5900000000-a2bfcdd4895f49078b71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CNC=3C=CC=C(OC)C32" "computed InChI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1" "isotope=M + 0" "scan number=794" "collision energy spread=15 eV" "retention time=5.578" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7205713979967219" "computed normalized entropy=0.32791376108329323" "computed mass accuracy=0.605989209764064" "computed mass error=2.8909599996040924E-4" "SPLASH=splash10-004i-6010900000-9b12623d25f634126a41" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)C" "computed InChI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" "retention time=1.107583" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9770498931633051" "computed normalized entropy=0.5453019280452014" "computed mass accuracy=10.943049985144961" "computed mass error=0.0013465039999971395" "SPLASH=splash10-00di-0900000000-2506c92e56896cb76297" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C" "computed InChI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.118117" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.130005449720073" "computed normalized entropy=0.5663100564186018" "computed mass accuracy=7.03767625137896" "computed mass error=0.0012318840000205" "SPLASH=splash10-001i-0900000000-8b82db5fd7b62811edb8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" "isotope=M + 0" "retention time=1.229333" "collision energy spread=15 eV" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7722394890081064" "computed normalized entropy=0.5025690018467445" "computed mass accuracy=0.7684980720417094" "computed mass error=1.1836000001608227E-4" "SPLASH=splash10-0fk9-2900000000-5a725e353800f36e7e49" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=N(=O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" "isotope=M + 0" "collision energy spread=15 eV" "scan number=76" "retention time=1.038167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3124258512870535" "computed normalized entropy=0.4077280152118921" "computed mass accuracy=7.484239683027829" "computed mass error=0.001032980000019279" "SPLASH=splash10-0a4r-2900000000-6fe9de32ca36da3533d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "computed InChI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=262" "retention time=2.709383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5679365427977927" "computed normalized entropy=0.427981482024257" "computed mass accuracy=4.494626927990926" "computed mass error=8.182319999718857E-4" "SPLASH=splash10-0a4r-0900000000-8cebdc10728034d6ff60" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "computed InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "isotope=M + 0" "retention time=4.359933" "collision energy spread=15 eV" "scan number=500" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1497140734955689" "computed normalized entropy=0.10799587569167152" "computed mass accuracy=4.054473029932357" "computed mass error=6.975359999898956E-4" "SPLASH=splash10-004i-0900000000-7f85b52ea650ce0c6be5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(S)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "scan number=388" "collision energy spread=15 eV" "retention time=2.899283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8877697054509955" "computed normalized entropy=0.45622338003734847" "computed mass accuracy=7.657138974680064" "computed mass error=0.0019835159999956886" "SPLASH=splash10-014i-0290000000-4f8ebd4c913b8f271bd8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC" "computed InChI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.606783" "scan number=257" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5353242989218696" "computed normalized entropy=0.3861548556609712" "computed mass accuracy=0.728378070044331" "computed mass error=2.1565999992390061E-4" "SPLASH=splash10-001i-0900000000-d819212647c26720bdfc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COC)C(O)C2)C" "computed InChI=InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1" "isotope=M + 0" "scan number=187" "collision energy spread=15 eV" "retention time=1.604217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0368263468339387" "computed normalized entropy=0.9437600120884534" "computed mass accuracy=2.5652285208746566" "computed mass error=6.543880000151603E-4" "SPLASH=splash10-0w29-0190000000-a331d15820743cb199f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC=2C=C(C(=CC12)C)C" "computed InChI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=149" "retention time=1.72235" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.11795285680728793" "computed normalized entropy=0.1701700015745603" "computed mass accuracy=8.117547558884134" "computed mass error=0.0011776800000120602" "SPLASH=splash10-0002-0900000000-0581e550bdf15c825ed1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=N=C(O)C=1N=CNC1N" "computed InChI=InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.207317" "scan number=492" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.36379253192561545" "computed normalized entropy=0.16556911645629563" "computed mass accuracy=11.317131060637756" "computed mass error=0.0014151880000099482" "SPLASH=splash10-0006-9000000000-b794ee3f33e73c38b996" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1=CC(N)=CC=C1O" "computed InChI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "retention time=4.019383" "collision energy spread=15 eV" "scan number=587" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9140562445389503" "computed normalized entropy=0.25920669147646036" "computed mass accuracy=11.951865871729403" "computed mass error=-0.0018170840000095723" "SPLASH=splash10-0a4i-0900000000-7e1449ede2d33f047f10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.668233" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7092745270894416" "computed normalized entropy=0.44069704187391784" "computed mass accuracy=5.9607444484096" "computed mass error=0.0011328519999835862" "SPLASH=splash10-0006-0900000000-83d35fcbcb3ddcf335d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1CO)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1012" "retention time=7.3213" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3058944005182342" "computed normalized entropy=0.9420036877761612" "computed mass accuracy=1.50392298965587" "computed mass error=-4.0919999997868217E-4" "SPLASH=splash10-05fu-0900000000-613990923bb610de679e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)CO" "computed InChI=InChI=1S/C10H14N2O7/c13-2-4-1-12(10(18)11-8(4)17)9-7(16)6(15)5(3-14)19-9/h1,5-7,9,13-16H,2-3H2,(H,11,17,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=852" "retention time=6.230033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1482320147755403" "computed normalized entropy=0.7134366637598116" "computed mass accuracy=7.5994241873657185" "computed mass error=0.002075212000022475" "SPLASH=splash10-0006-4900000000-0b9f6e353f6f172d39e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" "isotope=M + 0" "scan number=1042" "collision energy spread=15 eV" "retention time=7.151733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3012299396313027" "computed normalized entropy=0.625759326987442" "computed mass accuracy=1.4435276695865231" "computed mass error=-3.1624399997554065E-4" "SPLASH=splash10-0f6x-0900000000-0293043da6d7e54992bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C(O)C(O)C(=O)CO" "computed InChI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1126" "retention time=8.053866" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0008228381737028" "computed normalized entropy=0.6381204047543725" "computed mass accuracy=9.721939456071278" "computed mass error=-0.0018766599999935352" "SPLASH=splash10-0kmi-9400000000-3f1412744c5b14123752" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(OC)=CC21" "computed InChI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)" "isotope=M + 0" "retention time=1.229333" "collision energy spread=15 eV" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5724565366537465" "computed normalized entropy=0.521072395201184" "computed mass accuracy=5.964813241107132" "computed mass error=-0.0012172119999718234" "SPLASH=splash10-0002-0900000000-907d12986d9769dca395" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1" "computed InChI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" "scan number=925" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.2674" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.655483617412752" "computed normalized entropy=0.8507502868086919" "computed mass accuracy=4.730668353130161" "computed mass error=0.0010172639999836974" "SPLASH=splash10-0a50-9100000000-5ba5ddef2dbe487d625d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1N=C(O)C(OC)=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.624166" "scan number=702" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=8.698014319879697" "computed mass error=0.0023752120000040122" "SPLASH=splash10-004i-0900000000-1ee575d5df23677b64a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=S=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=311" "retention time=2.43065" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.9761703512014612" "computed mass error=-2.6654800001324475E-4" "SPLASH=splash10-0a4i-9000000000-10a559dd4c020ffd4d79" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)CC2O)C" "computed InChI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-8(5)15)9-7(14)2-6(4-13)17-9/h3,6-7,9,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,9+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=284" "retention time=2.610417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.42280952266996097" "computed normalized entropy=0.15613060736387835" "computed mass accuracy=3.3368148337267964" "computed mass error=8.044520000112243E-4" "SPLASH=splash10-0006-9000000000-963860b956b151592fab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=959" "retention time=6.17005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7474516791180963" "computed normalized entropy=0.8980125212700272" "computed mass accuracy=3.1450084673724543" "computed mass error=8.054199999492084E-4" "SPLASH=splash10-0gi0-1490000000-f34a1cb7ce97d538cb7a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=211" "retention time=2.20935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.42853953158138297" "computed mass error=-1.1016799999197247E-4" "SPLASH=splash10-004i-0900000000-9f7398feab5dd8950264" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"computed SMILES=O=C1OC=2C=C(O)C(O)=CC2C=C1" "computed InChI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.3845" "scan number=122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6978629712049504" "computed normalized entropy=0.5095314426291556" "computed mass accuracy=8.853914989659637" "computed mass error=0.00156732799999304" "SPLASH=splash10-053r-1900000000-fe172e7edf23833e7992" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.163267" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9411291453382673" "computed normalized entropy=0.5707193460173849" "computed mass accuracy=8.781908884671962" "computed mass error=0.002081820000000789" "SPLASH=splash10-052o-0790000000-e56b45d69c4fdc9c8aed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1SC" "computed InChI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=121" "retention time=1.435533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8676469860808214" "computed normalized entropy=0.44577586963108323" "computed mass accuracy=10.051816171674803" "computed mass error=0.0016588080000019545" "SPLASH=splash10-0uxr-0900000000-d8fec5b9a444f7c3f3d6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N=C1N=C(O)C=2N=C(CNC2N1)C(O)C(O)C" "computed InChI=InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=982" "retention time=6.91635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0396249384272673" "computed normalized entropy=0.9808522613141587" "computed mass accuracy=11.605926789566208" "computed mass error=-0.00276327599999604" "SPLASH=splash10-052f-2900000000-a7748084d6dd302d5fac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3)N" "computed InChI=InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)/t4-,5+,6?/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=682" "retention time=4.959333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.635569388748172" "computed normalized entropy=0.5372170585713232" "computed mass accuracy=5.3444292907841415" "computed mass error=0.0014221039999711138" "SPLASH=splash10-0059-0900000000-be6cca205eab5bb611eb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12" "computed InChI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.0079" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.21118369743691873" "computed normalized entropy=0.30467367300883796" "computed mass accuracy=4.633842454042875" "computed mass error=0.0013958000000116044" "SPLASH=splash10-0udi-0009000000-8849bf75dcae628c0919" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C" "computed InChI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=101" "retention time=1.22565" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5763234955742838" "computed normalized entropy=0.6242402730838472" "computed mass accuracy=2.216105223145904" "computed mass error=-5.831199999875025E-4" "SPLASH=splash10-0udi-0970000000-63035a380eb7d80e7fe4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1" "isotope=M + 0" "scan number=1620" "retention time=9.565333" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=17.28814695875252" "computed mass error=-0.011137535999978354" "SPLASH=splash10-0006-0090300000-74e34c1db4c9ddc7b17e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2=CC=C(N=C(O)C)C=C2)C(O)C(O)C1O" "computed InChI=InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.370667" "scan number=1201" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0034809621088656" "computed normalized entropy=0.9118234807557829" "computed mass accuracy=0.7375434661409248" "computed mass error=-2.405040000326153E-4" "SPLASH=splash10-0ik9-2900000000-f45589acb1254525eedc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "isotope=M + 0" "scan number=108" "collision energy spread=15 eV" "retention time=1.270267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4047805607273677" "computed normalized entropy=0.22591233236331637" "computed mass accuracy=3.015735500780666" "computed mass error=-4.525280000109433E-4" "SPLASH=splash10-0a4i-0900000000-1e5fb8795cc895ea0fe6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC2=C(N=CNC12)N" "computed InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.463267" "scan number=511" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7053024604988036" "computed normalized entropy=0.6419939661824365" "computed mass accuracy=3.5870813148309524" "computed mass error=4.808399999660651E-4" "SPLASH=splash10-053r-0900000000-019597cdd61f0f7711c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "scan number=1082" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.3296" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8695286301724575" "computed normalized entropy=0.3957395339290355" "computed mass accuracy=1.0478260752375887" "computed mass error=-3.4373400006870725E-4" "SPLASH=splash10-0059-0609000000-2bd0f486500f38d6d22f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=P(O)(O)OC1C(O)C(OC1CO)N2C=NC=3C(=NC=NC32)N" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.610467" "scan number=1197" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5997750397699779" "computed normalized entropy=0.27296938417515265" "computed mass accuracy=0.8912385441972511" "computed mass error=-3.084180000314518E-4" "SPLASH=splash10-0002-0009000000-1867748e16fc4713b612" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.72265" "scan number=487" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.292743716936548" "computed mass error=-7.78959999934159E-5" "SPLASH=splash10-001i-0900000000-4c21bed39b4a0c332c3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=C(O)CCCCC(=O)O" "computed InChI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=208" "retention time=2.188983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1010479429480875" "computed normalized entropy=0.565826712750646" "computed mass accuracy=5.978566233287029" "computed mass error=8.671999999876334E-4" "SPLASH=splash10-0ue9-8900000000-e7f79a787641bca33e71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C" "computed InChI=InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1104" "retention time=7.927117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.10211374954976908" "computed mass error=-1.624399999400339E-5" "SPLASH=splash10-0a4i-0900000000-bd7876a01b4ebfb8700f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)CC" "computed InChI=InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1" "isotope=M + 0" "scan number=1032" "retention time=7.330317" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6581099868264431" "computed normalized entropy=0.9494520143540105" "computed mass accuracy=0.6640858453381675" "computed mass error=1.335640000093008E-4" "SPLASH=splash10-0pb9-0950000000-9f685ec130e4257e880f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)CC(C)C" "computed InChI=InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.2905" "scan number=1054" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9009569819998227" "computed normalized entropy=0.4332687233284771" "computed mass accuracy=1.6584926374864766" "computed mass error=3.335640000159401E-4" "SPLASH=splash10-0a4i-0900000000-925301aba365e6c9f8a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1" "isotope=M + 0" "scan number=1114" "collision energy spread=15 eV" "retention time=7.349916" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9368883075390159" "computed normalized entropy=0.8527924884900403" "computed mass accuracy=0.0874998931348721" "computed mass error=-1.6372000004594156E-5" "SPLASH=splash10-006x-7900000000-87996228e9e8345a33eb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC" "computed InChI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.121333" "scan number=85" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1099570953130087" "computed normalized entropy=0.3917661540178688" "computed mass accuracy=2.1897760464996883" "computed mass error=5.782799999565214E-4" "SPLASH=splash10-0019-0950000000-1f1442159d7d0244de11" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1NC(=NC=2C=C(OC)C(OC)=CC12)N(C)CCCN=C(O)C3OCCC3" "computed InChI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=696" "retention time=4.3021" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3096654758645536" "computed normalized entropy=0.45311315829415283" "computed mass accuracy=1.3610150476479628" "computed mass error=-5.283439999743678E-4" "SPLASH=splash10-0079-0009000000-31361ce0f89d49a70c91" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13" "computed InChI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.078917" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6892747494009138" "computed normalized entropy=0.31370245741404745" "computed mass accuracy=2.1639630933293206" "computed mass error=5.172639999955209E-4" "SPLASH=splash10-000i-0090000000-5bfaf943e071c6561d33" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C(O)NC1N=C(O)N=C1O" "computed InChI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.3732" "scan number=702" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9055078468352974" "computed normalized entropy=0.46533898149146147" "computed mass accuracy=1.1841038636363337" "computed mass error=1.8594800002347256E-4" "SPLASH=splash10-0007-9000000000-194961ee36c3d58ec08a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(O)N=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)" "isotope=M + 0" "retention time=5.9667" "collision energy spread=15 eV" "scan number=836" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2794471474647843" "computed normalized entropy=0.254363755391421" "computed mass accuracy=3.513449443846412" "computed mass error=-6.817680000210657E-4" "SPLASH=splash10-00di-9000000000-eac0d478f3cd5cbe57d2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CCSC" "computed InChI=InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.35975" "scan number=414" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2937209382638447" "computed normalized entropy=0.26735631968939105" "computed mass accuracy=7.74850861512882" "computed mass error=-0.0011391160000187028" "SPLASH=splash10-0002-9000000000-389beca60232a6b06e07" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)(C)CC1=CN=CN1" "computed InChI=InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1" "isotope=M + 0" "retention time=8.749666" "collision energy spread=15 eV" "scan number=1261" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1899082661518876" "computed normalized entropy=0.7393315746814243" "computed mass accuracy=1.483881600291468" "computed mass error=2.494080000019494E-4" "SPLASH=splash10-0a4i-0900000000-fa5f4ee47763a8e9f2a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=2C=CC=CC2N=C(S)N1CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3" "computed InChI=InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=383" "retention time=2.799833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2117973100358245" "computed normalized entropy=0.09198240303051079" "computed mass accuracy=1.950983776987533" "computed mass error=-8.001639999974941E-4" "SPLASH=splash10-03di-0000900000-13b651ba62ac0b7ac39e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(O)C=C1)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9712333" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8178302110837282" "computed normalized entropy=0.34106168870724335" "computed mass accuracy=3.179069170001795" "computed mass error=-0.0012534240000263708" "SPLASH=splash10-0006-0209000000-012c4eab738ea69f4203" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N" "computed InChI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" "isotope=M + 0" "scan number=858" "collision energy spread=15 eV" "retention time=5.25045" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3235726233861187" "computed normalized entropy=0.5519726563543764" "computed mass accuracy=3.9047454082735245" "computed mass error=8.904440000208069E-4" "SPLASH=splash10-000l-0900000000-b0edccfd723f8f90f159" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(C1=CC(C(O)=NCC2N(CC)CCC2)=C(OC)C=C1N)CC" "computed InChI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.8733" "scan number=405" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7561649224598792" "computed normalized entropy=0.6846782051860508" "computed mass accuracy=4.213737704525594" "computed mass error=-0.0015513440000063383" "SPLASH=splash10-014i-0219000000-f9862be2a38a2d0a00b4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=2C(=O)C3=CC(=CC=C3OC2N=C1N)C(C)C" "computed InChI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.991283" "scan number=235" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6102520489295618" "computed normalized entropy=0.23791972623331334" "computed mass accuracy=0.06419644538575806" "computed mass error=1.9071999986408628E-5" "SPLASH=splash10-0udi-0090000000-23d3c66401084e5b1fe0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C" "computed InChI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" "isotope=M + 0" "scan number=677" "collision energy spread=15 eV" "retention time=4.245234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.62083582326695" "computed normalized entropy=0.6141722671493641" "computed mass accuracy=0.4333173436789837" "computed mass error=1.7642000000250846E-4" "SPLASH=splash10-0002-0092100000-4932f6cfedeaa03fde45" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C3N=C(O)CN3CC2C1Cl" "computed InChI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=211" "retention time=1.921317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.26957952182872" "computed normalized entropy=0.48107311181974544" "computed mass accuracy=6.068023739745734" "computed mass error=-0.0015412040000057914" "SPLASH=splash10-0udi-0090000000-6cf6e9a8c29abaaca46e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1C" "computed InChI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.12905" "scan number=1449" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.089204078888129" "computed normalized entropy=0.7856946615639675" "computed mass accuracy=2.778470380136239" "computed mass error=-6.643720000170106E-4" "SPLASH=splash10-014i-0900000000-5b72847c0d1cf08f1676" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(O)=N1)(CC=C)C(C)C" "computed InChI=InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.162267" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6336886424946333" "computed normalized entropy=0.9117789918523364" "computed mass accuracy=4.143184612656149" "computed mass error=-8.663079999848833E-4" "SPLASH=splash10-052f-9230000000-d063fc52f490d3995f44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCC(O)C(O)C(O)CO" "computed InChI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.777534" "scan number=966" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6931471805599453" "computed normalized entropy=1.0" "computed mass accuracy=11.932213712146075" "computed mass error=0.0018025159999979223" "SPLASH=splash10-00do-9000000000-564c4ccf05ac119a3ac2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" "isotope=M + 0" "retention time=0.9595333" "scan number=77" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0247727743980646" "computed normalized entropy=0.9327883776363327" "computed mass accuracy=2.7450515541013405" "computed mass error=-8.545200000185105E-4" "SPLASH=splash10-03e9-3409000000-c86c0c5c2a80a4d1a6d6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-" "retention time=1.053933" "isotope=M + 0" "collision energy spread=15 eV" "scan number=85" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.6118442322081934" "computed mass error=-2.6817200000550656E-4" "SPLASH=splash10-00di-0900000000-a05232849112ac57596c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"computed SMILES=OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1" "computed InChI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" "isotope=M + 0" "scan number=677" "collision energy spread=15 eV" "retention time=4.6501" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.22697123901109445" "computed normalized entropy=0.20659812506399367" "computed mass accuracy=1.205731107194868" "computed mass error=-3.268520000005992E-4" "SPLASH=splash10-0a4i-0900000000-a0b2ea306ed135900292" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C(NS(=O)(=O)C=2C=CC=C3C2NCC(C)C3)CCCNC(=N)N)CCC(C)C1" "computed InChI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1" "isotope=M + 0" "retention time=5.142933" "collision energy spread=15 eV" "scan number=866" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4525553004372305" "computed normalized entropy=0.5025496448576263" "computed mass accuracy=0.3681651890276361" "computed mass error=1.8674800003282144E-4" "SPLASH=splash10-0bta-0090050000-5ea063ce6cf86226ac36" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N" "computed InChI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1245" "retention time=9.0767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.16916456071223834" "computed normalized entropy=0.24405287283370625" "computed mass accuracy=2.308947222406551" "computed mass error=-3.996879999874636E-4" "SPLASH=splash10-001i-0900000000-8e090b4f0a569ec011b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=ClC1=CC=CC(=C1Cl)N2CCN(CC2)CCCCOC=3C=CC4=C(N=C(O)CC4)C3" "computed InChI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.378117" "scan number=484" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5607104090414068" "computed normalized entropy=0.9697238998682475" "computed mass accuracy=5.506059443974033" "computed mass error=-0.0024564640000335203" "SPLASH=splash10-0006-0190000000-f292c098f875dc5bf103" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(=O)OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C" "computed InChI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.104533" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0105226372194167" "computed normalized entropy=0.9668570127704844" "computed mass accuracy=7.677714382369772" "computed mass error=-0.0029418560000067373" "SPLASH=splash10-02t9-1933000000-9fafeeaf09522f28c04b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(O)=C1O)C(O)CO" "computed InChI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" "isotope=M + 0" "scan number=625" "collision energy spread=15 eV" "retention time=5.973233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9277290951158461" "computed normalized entropy=0.4222277070287317" "computed mass accuracy=9.073054122121762" "computed mass error=0.0015880240000001322" "SPLASH=splash10-000i-9000000000-4a7e79f043002d5ae4ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC(N)C(O)=NC(C(=O)O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1112" "retention time=7.7683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1838173578382576" "computed normalized entropy=0.6702739873890927" "computed mass accuracy=1.5966136648839457" "computed mass error=-4.456119999645125E-4" "SPLASH=splash10-03di-0920000000-3051aeb636824e0d4960" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=N)O" "computed InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.316533" "scan number=1368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18931410448142444" "computed normalized entropy=0.27312251970568613" "computed mass accuracy=3.692454674591302" "computed mass error=4.8388400000476395E-4" "SPLASH=splash10-0006-9000000000-90c0260e7b12ac422d99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(O)CC(N)C(=O)O" "computed InChI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1179" "retention time=8.807817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6885405484097792" "computed normalized entropy=0.4966770173208779" "computed mass accuracy=11.601295779097853" "computed mass error=-0.0015317040000297766" "SPLASH=splash10-000i-9000000000-19ad1bbe90bf8e92c5c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)C(=O)NCCC(=O)O)C=CC1=O" "computed InChI=InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=747" "retention time=4.647067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6428627417956192" "computed normalized entropy=0.44843321894998395" "computed mass accuracy=3.6766244252802496" "computed mass error=-0.0013092000000369808" "SPLASH=splash10-0a4l-0159000000-6d961ad4a58c9cda021c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32Cl)C" "computed InChI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.260067" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=8.536475622817937" "computed mass error=-0.0034757079999963025" "SPLASH=splash10-0006-0009000000-1d87d3ea41707bbe421c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)CN1C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)CCC=3C=CC=CC31" "computed InChI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1" "isotope=M + 0" "scan number=123" "collision energy spread=15 eV" "retention time=1.34165" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7099393029855883" "computed normalized entropy=0.47354698842583876" "computed mass accuracy=17.613431001914396" "computed mass error=0.007454004000010173" "SPLASH=splash10-00di-0620900000-3e4fb9de517c678d3609" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC2CN(CC=3C=CC=CC3)CCC2)C1C=4C=CC=C(C4)N(=O)=O)C)C" "computed InChI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.508833" "scan number=143" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4470366281615363" "computed normalized entropy=0.45532162304598506" "computed mass accuracy=3.9858472231405835" "computed mass error=-0.0020097120000741597" "SPLASH=splash10-0udi-0203090000-8c5f2d5b063604cc6911" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC(Br)=C(O)C(Br)=C1)C=2C=3C=CC=CC3OC2CC" "computed InChI=InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3" "isotope=M + 0" "retention time=1.000233" "collision energy spread=15 eV" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3967186288665893" "computed normalized entropy=0.1805544289639918" "computed mass accuracy=9.129022708696633" "computed mass error=-0.0038424439999857896" "SPLASH=splash10-00di-0000900000-e1d46610ef4cd21da102" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=85" "retention time=1.077733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5479073953421123" "computed normalized entropy=0.4596885671753794" "computed mass accuracy=9.06025418372169" "computed mass error=0.0010965680000083466" "SPLASH=splash10-00dl-7900000000-d3a238b31177fc03f497" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(OCC=1C=CC=CC1)C" "computed InChI=InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" "isotope=M + 0" "retention time=8.365533" "collision energy spread=15 eV" "scan number=1157" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6365141682948128" "computed normalized entropy=0.9182958340544894" "computed mass accuracy=31.505881642466935" "computed mass error=0.004696439999975155" "SPLASH=splash10-0a4r-4900000000-a5cc39c53acb1a217941" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CC(C(=O)O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)" "isotope=M + 0" "scan number=174" "collision energy spread=15 eV" "retention time=1.964933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.557875538516881" "computed normalized entropy=0.4839812478882032" "computed mass accuracy=2.980370112211318" "computed mass error=6.171359999882498E-4" "SPLASH=splash10-03di-1900000000-fd49910353a197a86b0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C(O)C(N)CC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=927" "retention time=5.657117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4509472748915986" "computed normalized entropy=0.3392706455245616" "computed mass accuracy=2.8282707267375486" "computed mass error=8.687519999739379E-4" "SPLASH=splash10-0a4i-0309000000-4d7af870390856c2af9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CCC(N)C(=O)O" "computed InChI=InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "retention time=7.334116" "collision energy spread=15 eV" "scan number=1002" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=10.186553662822774" "computed mass error=-0.0011514320000003408" "SPLASH=splash10-0006-9000000000-46983704961d3c708c40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CC(O)(C)C" "computed InChI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=141" "retention time=1.5497" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6722507487142322" "computed normalized entropy=0.611909001608955" "computed mass accuracy=6.678996894785655" "computed mass error=7.81820000014477E-4" "SPLASH=splash10-0006-9000000000-008280818c976954a733" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CCCCCCCCCCC" "computed InChI=InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1344" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.14078625567108338" "computed normalized entropy=0.12814917248173513" "computed mass accuracy=3.006793249909489" "computed mass error=7.31244000036213E-4" "SPLASH=splash10-0a4i-9000000000-b7d0eb31e7c4c43312fb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C(N=C(O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2)C=C1C(F)(F)F" "computed InChI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=0.9867667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9155472089034415" "computed normalized entropy=0.2840347565145179" "computed mass accuracy=5.045565614893366" "computed mass error=-0.0021648079999749825" "SPLASH=splash10-0a4i-0390000000-68831307b684fbc3821a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C1N=C(C=C2NC(=CC=3NC(C=C4N=C(O)C(=C4C=C)C)=C(C3CCC(=O)O)C)C(=C2C)CCC(=O)O)C(=C1C=C)C" "computed InChI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9731666" "scan number=76" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3168517474852162" "computed normalized entropy=0.9499077428414434" "computed mass accuracy=3446.957128234723" "computed mass error=2.0104411920000302" "SPLASH=splash10-01qr-3490090000-1a1102dee40951acc5c6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C" "computed InChI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" "isotope=M + 0" "retention time=2.096667" "collision energy spread=15 eV" "scan number=213" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.504044345259181" "computed normalized entropy=0.2028423664535581" "computed mass accuracy=13.086565870379971" "computed mass error=-0.003115876000009621" "SPLASH=splash10-000i-0090000000-2b672b48472685786f0f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(O)=N1)(CC=C)CC(C)C" "computed InChI=InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1241" "scan number=90" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.1676729746900025" "computed mass error=4.836280000120041E-4" "SPLASH=splash10-0006-9000000000-a165d26c1f13f5705c41" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" "isotope=M + 0" "retention time=2.007317" "scan number=187" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.257171276591933" "computed normalized entropy=0.3565067348661901" "computed mass accuracy=1.7720751158507932" "computed mass error=3.1726399998888155E-4" "SPLASH=splash10-000i-0900000000-c072263423435961e652" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C" "computed InChI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "retention time=1.0051" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3179367802622418" "computed normalized entropy=0.45868581620054033" "computed mass accuracy=11.235550073672682" "computed mass error=-0.0034177240000303755" "SPLASH=splash10-014i-0900000000-b51e9a9ea34a1a87981c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CSCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "scan number=1347" "collision energy spread=15 eV" "retention time=8.590917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=9.284363285911422" "computed mass error=-0.0016527680000137934" "SPLASH=splash10-0006-9000000000-38cce0b70d19fc50041f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C(=O)C=1C=CC=CC1" "computed InChI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)" "isotope=M + 0" "retention time=1.137667" "collision energy spread=15 eV" "scan number=91" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7786433848643218" "computed normalized entropy=0.5616724749823768" "computed mass accuracy=5.918109206959931" "computed mass error=8.819479999999658E-4" "SPLASH=splash10-0a4i-4900000000-fedd7e10a9e14777c7e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC(C(=O)O)C)C" "computed InChI=InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)" "isotope=M + 0" "scan number=120" "collision energy spread=15 eV" "retention time=1.386417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4498527574187605" "computed normalized entropy=0.6490003422582716" "computed mass accuracy=2.624469264237918" "computed mass error=6.17007999977659E-4" "SPLASH=splash10-00di-9100000000-ccd637c7d44852557de8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1" "computed InChI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.17565" "scan number=1233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.983818930772534" "computed normalized entropy=0.4272671328264688" "computed mass accuracy=2.6019203030102176" "computed mass error=5.856920000155696E-4" "SPLASH=splash10-0w29-0900000000-bbe3f7c8a8086be7c19e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC" "computed InChI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=501" "retention time=3.349517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0853462150960682" "computed normalized entropy=0.29625438846994084" "computed mass accuracy=3.6559311220798962" "computed mass error=-0.0014813120000098934" "SPLASH=splash10-0a4i-0400900000-dbd7fb336f6de0a1a187" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=373" "retention time=4.117283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8950558159421151" "computed normalized entropy=0.43043086232617145" "computed mass accuracy=25.46895432293293" "computed mass error=-0.0073621679999860135" "SPLASH=splash10-03di-0900000000-962039838063cb944b74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ClC=1N=C(NC2CCCC2)C=3N=CN(C3N1)C4OC(CO)C(O)C4O" "computed InChI=InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=149" "retention time=1.50465" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7786203595914369" "computed normalized entropy=0.5616558657588737" "computed mass accuracy=6.535534011968555" "computed mass error=-0.0024058000000195534" "SPLASH=splash10-02t9-0049000000-00da9ed8a38a7ced153d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NO)C3=CSC(=N)N3" "computed InChI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1121" "retention time=6.616384" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8758486376388466" "computed normalized entropy=0.8155288200295056" "computed mass accuracy=7.4475262520558765" "computed mass error=-0.002934515999982068" "SPLASH=splash10-001i-0930000000-00b9ff224dfaeed27e37" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NOCC(=O)O)C3=CSC(=N)N3" "computed InChI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1231" "retention time=7.452017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0664143603872525" "computed normalized entropy=0.5859906682718377" "computed mass accuracy=5.7823859139472615" "computed mass error=-0.0026138200000218603" "SPLASH=splash10-05fr-0960000000-e483c61aaa4fb92617b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(OC(=O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N)N3)C)OC(C)C" "computed InChI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13+/t10?,14-,18-/m1/s1" "isotope=M + 0" "scan number=95" "retention time=1.11485" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.119920085554879" "computed normalized entropy=0.9362930984661674" "computed mass accuracy=10.687498448994809" "computed mass error=-0.0059434439999677124" "SPLASH=splash10-0a6u-0896400000-9efe43fe23a709f55419" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC1=C(N=C(C(=C1C=2C=CC(F)=CC2)COC)C(C)C)C(C)C" "computed InChI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=106" "retention time=1.190033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0242081855564646" "computed normalized entropy=0.5693417776678886" "computed mass accuracy=2.563290531481446" "computed mass error=0.0011745919999839316" "SPLASH=splash10-0a4j-2009500000-090aa685e582549d5b08" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=CC=C(OC(=O)C2CCC(CN)CC2)C=C1" "computed InChI=InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=807" "retention time=5.011034" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7618392609264928" "computed normalized entropy=0.6095545516293361" "computed mass accuracy=7.010333276038078" "computed mass error=-0.0021322160000067925" "SPLASH=splash10-014i-0902000000-dfc45d093935b53759dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2NC(=N)N3N=C(N=C3C2C1)C=4OC=CC4" "computed InChI=InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)" "isotope=M + 0" "retention time=1.071667" "collision energy spread=15 eV" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3463000223278896" "computed normalized entropy=0.6918613498066608" "computed mass accuracy=10.07478041165396" "computed mass error=-0.002861555999970733" "SPLASH=splash10-001i-0190000000-0a2d73866c1890e2dd6f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CC(=C)C)CCC347)C2" "computed InChI=InChI=1S/C26H26N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,20,24,27,29-30H,1,9-13H2,2H3/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=459" "retention time=3.199867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.11563397745819465" "computed normalized entropy=0.0834122829186018" "computed mass accuracy=1.2907163719371004" "computed mass error=5.333080000013979E-4" "SPLASH=splash10-03di-0000900000-59f779ecbb59c053c380" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=NC(=NC)CN(O)C(C=3C=CC=CC3)=C2C1" "computed InChI=InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/b18-15-" "isotope=M + 0" "retention time=1.252433" "collision energy spread=15 eV" "scan number=113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.878905312566643" "computed normalized entropy=0.8000140919888798" "computed mass accuracy=6.588137884138279" "computed mass error=-0.0019637479999801144" "SPLASH=splash10-0udi-0090000000-f71736d44ae93b132770" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "computed InChI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" "isotope=M + 0" "scan number=276" "retention time=2.526833" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.10677630835784306" "computed normalized entropy=0.07702282527614548" "computed mass accuracy=2.205807610124381" "computed mass error=-8.983799999668918E-4" "SPLASH=splash10-0a4i-0000900000-77e54983bee106401c25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C1CC1(C)C)=CCCCCSCC(N)C(=O)O" "computed InChI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.31365" "scan number=1260" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2534097462911362" "computed normalized entropy=0.5704513590552921" "computed mass accuracy=14.747374796149632" "computed mass error=-0.005266931999983626" "SPLASH=splash10-056r-0069000000-ebc08ac94d0e4b49a8b4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.163567" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4871316523006221" "computed normalized entropy=0.4434063384555717" "computed mass accuracy=2.3564406934749087" "computed mass error=3.465039999923647E-4" "SPLASH=splash10-0udi-1900000000-e2a581934870eb4dad9d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C=C(C(=O)O)C" "computed InChI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-" "isotope=M + 0" "retention time=1.727967" "collision energy spread=15 eV" "scan number=162" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.23020179647443126" "computed normalized entropy=0.33211099017739243" "computed mass accuracy=9.822679478959802" "computed mass error=0.001267327999983081" "SPLASH=splash10-000i-9000000000-e79fcf098d474ae13827" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(N)CCCNC(=N)O" "computed InChI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1172" "retention time=8.417916" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=5.257563007112119" "computed mass error=-9.15276000000631E-4" "SPLASH=splash10-001i-0900000000-eab38a193a783828cfef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.040017" "scan number=218" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0385922190334798" "computed normalized entropy=0.82038986020155" "computed mass accuracy=4.192591278338367" "computed mass error=-0.0011909240000136379" "SPLASH=splash10-001i-0790000000-5d1d29fe9bcf1bf9b152" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C" "computed InChI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=479" "retention time=3.187" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7250146131945363" "computed normalized entropy=0.3486583290092625" "computed mass accuracy=9.13008391036828" "computed mass error=-0.006815267999968455" "SPLASH=splash10-0002-0000000900-b0ee5dcd985a9c33c646" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)CNC(=N)SCCCC2=CN=CN2" "computed InChI=InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)" "scan number=929" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.873083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=9.343690375102847" "computed mass error=-0.0028692239999941194" "SPLASH=splash10-014i-0900000000-2dd5c1dfca5021d8e32b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=CC=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=1.035333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3054576588338862" "computed normalized entropy=0.38768724957531575" "computed mass accuracy=0.6674739459637433" "computed mass error=-1.1817999998697815E-4" "SPLASH=splash10-03di-0900000000-749ed16272e135cc7ed9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "scan number=105" "collision energy spread=15 eV" "retention time=1.2071" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6621801307950945" "computed normalized entropy=0.9276803942390843" "computed mass accuracy=167102.6750615627" "computed mass error=-60.021024995999994" "SPLASH=splash10-005r-0698000000-ad6288b0cc1d2dfca54d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=N=C1N=C(O)CN1C" "computed InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "isotope=M + 0" "scan number=667" "collision energy spread=15 eV" "retention time=4.652267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8568641899852931" "computed normalized entropy=0.4403410868694413" "computed mass accuracy=10.389352162692381" "computed mass error=0.001164156000015737" "SPLASH=splash10-0006-9200000000-5352a2bbd938a889f54d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CSCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" "isotope=M + 0" "retention time=9.472433" "collision energy spread=15 eV" "scan number=1252" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5513420779242726" "computed normalized entropy=0.39770924082738224" "computed mass accuracy=2.4967384362473384" "computed mass error=-5.519280000214621E-4" "SPLASH=splash10-001i-0900000000-f3cd89306d822f79cca0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CS(=O)(=O)O" "computed InChI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)" "isotope=M + 0" "retention time=8.624166" "collision energy spread=15 eV" "scan number=1208" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3164442900969884" "computed normalized entropy=0.8179528268387869" "computed mass accuracy=6.4445652127525985" "computed mass error=0.001082675999981575" "SPLASH=splash10-0089-9000000000-510d6054b2f3b09e2920" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" "isotope=M + 0" "retention time=6.448733" "collision energy spread=15 eV" "scan number=1098" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1981927293497603" "computed normalized entropy=0.7605224910410052" "computed mass accuracy=4.3600753966861845" "computed mass error=0.0010554839999770138" "SPLASH=splash10-0a4i-1900000000-80276dec71b1f773e722" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=877" "retention time=6.577" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6365141682948128" "computed normalized entropy=0.9182958340544894" "computed mass accuracy=3.9469892496905734" "computed mass error=9.554839999736942E-4" "SPLASH=splash10-0a4l-4900000000-7b0b1f12059c8dd9da86" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C" "computed InChI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=90" "retention time=1.0357" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.10633176856579621" "computed normalized entropy=0.042791051557155235" "computed mass accuracy=2.2345838945805703" "computed mass error=0.002801328000259673" "SPLASH=splash10-0udi-0090000000-97ec2a98f014f3442592" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.302367" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.242728526554016" "computed normalized entropy=0.35541994539053695" "computed mass accuracy=3.0317951214034533" "computed mass error=7.671999999843138E-4" "SPLASH=splash10-0udi-0090000000-677f54ff5d20bc55c8c0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C" "computed InChI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1" "isotope=M + 0" "scan number=104" "collision energy spread=15 eV" "retention time=1.169267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.40210371873608375" "computed normalized entropy=0.1122091792011911" "computed mass accuracy=3.8585874797520345" "computed mass error=-0.0015481879999583725" "SPLASH=splash10-0udi-0000900000-abf80bbd3c94f5fddcae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C=2C=C(OC3OC(CO)C(O)C(O)C3O)C(=[O+]C2C1)C=4C=C(O)C(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1" "isotope=M + 1" "collision energy spread=15 eV" "scan number=686" "retention time=5.259067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9843646816462355" "computed normalized entropy=0.9542776951754103" "computed mass accuracy=10.72319319340233" "computed mass error=-0.004976532090722685" "SPLASH=splash10-001i-0092300000-77cd6ccda3b6a7387f81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O" "computed InChI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.953033" "scan number=1427" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1411236860397964" "computed normalized entropy=0.8231467414452744" "computed mass accuracy=8.404547397244976" "computed mass error=-0.002908418000004076" "SPLASH=splash10-0002-0900000000-62c270d206295931e4b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32F)C" "computed InChI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1" "isotope=M + 0" "scan number=99" "collision energy spread=15 eV" "retention time=1.132717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6108643020548935" "computed normalized entropy=0.8812908992306927" "computed mass accuracy=12.291345443241289" "computed mass error=-0.004611628000020573" "SPLASH=splash10-004i-0093000000-e9d8f1326709825b7076" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S1(=O)NC(=NC=2C=CC(Cl)=CC21)C" "computed InChI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.093133" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7462319114162503" "computed normalized entropy=0.4083161656346488" "computed mass accuracy=1.746211975648008" "computed mass error=3.99856000001364E-4" "SPLASH=splash10-004i-0980000000-5e910caef2ab66028633" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(Cl)Cl" "computed InChI=InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.644817" "scan number=352" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.04750448216045124" "computed normalized entropy=0.06853448083288124" "computed mass accuracy=11.097566067506877" "computed mass error=-0.0014086639999959516" "SPLASH=splash10-001i-9000000000-a1597ada41d6d5d0e62f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl" "computed InChI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=96" "retention time=1.091867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.701292290436386" "computed normalized entropy=0.27341369855755615" "computed mass accuracy=4.054438853589503" "computed mass error=0.001192048000007162" "SPLASH=splash10-0udi-0090000000-3f4be2123f7973df9c95" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C" "computed InChI=InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" "isotope=M + 0" "scan number=73" "collision energy spread=15 eV" "retention time=0.9935167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.24362292251312412" "computed normalized entropy=0.221755140576916" "computed mass accuracy=1.2011086614434336" "computed mass error=-3.677880000054756E-4" "SPLASH=splash10-00di-0900000000-a7829ada6270991a7f5e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1OC=2C=CC=CC2CC1" "computed InChI=InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" "isotope=M + 0" "scan number=108" "collision energy spread=15 eV" "retention time=1.299167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=3.7641368673796283" "computed mass error=-5.534960000090905E-4" "SPLASH=splash10-014i-0900000000-e00f4063d413008ffe40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C1N=C(O)N=C(O)C1" "computed InChI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1057" "retention time=7.318333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4784806894278293" "computed normalized entropy=0.3451508588993308" "computed mass accuracy=8.40192884268101" "computed mass error=0.0013193279999939023" "SPLASH=splash10-0006-9000000000-ec40a6e0f0f3c3e89f09" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(C)CCNC=1N=CNC2=NC=NC21" "computed InChI=InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" "isotope=M + 0" "retention time=3.273017" "collision energy spread=15 eV" "scan number=370" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4640059123426303" "computed normalized entropy=0.4886971794064244" "computed mass accuracy=7.795219107782142" "computed mass error=0.0017158999999651314" "SPLASH=splash10-001i-0920000000-2333ba57e4fe4d16d8fe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)C4=C(C)C(OC(=O)C(O)C(N=C(O)OC(C)(C)C)C=5C=CC=CC5)CC1(O)C4(C)C)C)C=6C=CC=CC6" "computed InChI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=121" "retention time=1.344233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.01159040809402" "computed normalized entropy=0.9155142486767324" "computed mass accuracy=0.0875859471153552" "computed mass error=7.062400004542724E-5" "SPLASH=splash10-0kmi-0069066000-3564c38332034a6ece44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "computed InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=0.9604333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.312589764838072" "computed normalized entropy=0.9468333722267486" "computed mass accuracy=1.0826060728947924" "computed mass error=-3.5426400000915237E-4" "SPLASH=splash10-004i-0389000000-737691a3fc2f16b3c59e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "collision energy spread=15 eV" "scan number=74" "retention time=0.9625167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5290305248516671" "computed normalized entropy=0.7857662521540216" "computed mass accuracy=7.3825953529780195" "computed mass error=0.002445608000016364" "SPLASH=splash10-0019-0094000000-d0fc314ee9439c0c2371" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(OCCN(C)CCC2=CC=C(C=C2)NS(=O)(=O)C)C=C1)C" "computed InChI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" "isotope=M + 0" "retention time=3.5703" "collision energy spread=15 eV" "scan number=535" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9419362897686366" "computed normalized entropy=0.35692149586835964" "computed mass accuracy=8.26341773512873" "computed mass error=-0.0036369639999520587" "SPLASH=splash10-0006-0200900000-a93c72837e0c148894a4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54" "computed InChI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?" "isotope=M + 0" "retention time=2.0275" "collision energy spread=15 eV" "scan number=244" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8801048881043785" "computed normalized entropy=0.3541802619343727" "computed mass accuracy=3.764634960378269" "computed mass error=-0.0012164999999981774" "SPLASH=splash10-00di-0309000000-01f9c87024942543e448" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC(OC)=C(OC)C=C2CC1CC3CCN(CC=4C=CC=CC4)CC3" "computed InChI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" "isotope=M + 0" "scan number=1079" "collision energy spread=15 eV" "retention time=6.5483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9502705392332347" "computed normalized entropy=0.8649735207179272" "computed mass accuracy=12.606435649554733" "computed mass error=-0.004767788000037854" "SPLASH=splash10-004i-0069000000-b57c207f8c3c0f8106f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN" "computed InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "isotope=M + 0" "scan number=789" "collision energy spread=15 eV" "retention time=5.953533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.39102437043625327" "computed normalized entropy=0.5641289200951116" "computed mass accuracy=7.873907842856307" "computed mass error=0.001197407999995903" "SPLASH=splash10-00di-0900000000-0d2b04ea6e2d4c232738" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.614683" "scan number=931" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0494504357212873" "computed normalized entropy=0.8247595280475168" "computed mass accuracy=3.291890844996078" "computed mass error=-0.0017847479999772986" "SPLASH=splash10-0002-0009000000-13337dfe8d4a070558fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CC=C(N3C(O)=NC=4C=CC=CC43)CC2" "computed InChI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=585" "retention time=3.739583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.41136875361353953" "computed normalized entropy=0.2555977776063377" "computed mass accuracy=6.423642485716318" "computed mass error=-0.002429164000034234" "SPLASH=splash10-004i-0009000000-5c10d3f16e034530b331" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)O)C(O)C2)C" "computed InChI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" "isotope=M + 0" "retention time=8.024716" "scan number=1168" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0915106798196803" "computed normalized entropy=0.787358522426597" "computed mass accuracy=1.9500779788543112" "computed mass error=-6.260700000098041E-4" "SPLASH=splash10-006t-0905000000-da0f5c85726b80509e8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(C1=CC=C(C=C1)NS(=O)(=O)C)C2CCN(CCC3=NC(=CC=C3)C)CC2" "computed InChI=InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3" "isotope=M + 0" "retention time=3.038933" "collision energy spread=15 eV" "scan number=423" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5439800762903018" "computed normalized entropy=0.23624754539818799" "computed mass accuracy=1.9073755504640688" "computed mass error=7.632759999296468E-4" "SPLASH=splash10-0udi-0001900000-b53317cddd834913874b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C(O)CC2N(C)C1CC2" "computed InChI=InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1" "isotope=M + 0" "retention time=7.251833" "scan number=1177" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9759835228133877" "computed normalized entropy=0.6064126582785158" "computed mass accuracy=2.266950936393489" "computed mass error=-4.1734000001270033E-4" "SPLASH=splash10-001l-0900000000-71e6865d3d35ffd9ce45" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=FC(F)(F)C1(C#CC2CC2)OC(O)=NC=3C=CC(Cl)=CC31" "computed InChI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" "isotope=M + 0" "retention time=0.9733667" "collision energy spread=15 eV" "scan number=84" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.308930219343759" "computed normalized entropy=0.6259164193529768" "computed mass accuracy=11.41675612385938" "computed mass error=0.0035851320000119813" "SPLASH=splash10-0006-0091000000-042fc9f45e7b86750b12" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4" "computed InChI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1" "scan number=591" "isotope=M + 0" "retention time=4.574783" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.767688057577301" "computed mass error=-0.0012207759999682821" "SPLASH=splash10-014i-0900000000-e435428b44afb21a7eee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4" "computed InChI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1" "scan number=591" "isotope=M + 0" "retention time=4.574783" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.7676880577061733" "computed mass error=-0.0012207760000251255" "SPLASH=splash10-014i-0900000000-e435428b44afb21a7eee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4" "computed InChI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" "isotope=M + 0" "retention time=5.16365" "collision energy spread=15 eV" "scan number=825" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.893788232391138" "computed normalized entropy=0.973214633425146" "computed mass accuracy=1.235245960048069" "computed mass error=5.646039999760433E-4" "SPLASH=splash10-001i-0590000000-6dbc2a3d225b42842e2a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" "scan number=908" "isotope=M + 0" "retention time=5.620133" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7083861072327007" "computed normalized entropy=0.5802076793985177" "computed mass accuracy=6.427487806518117" "computed mass error=-0.003484747999891624" "SPLASH=splash10-002b-0009000000-35d7ab3d86d2fff7d727" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C2COC3=CC(O)=CC=C3C2" "computed InChI=InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.098833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=7.956974528795256" "computed mass error=-0.0019183079999720576" "SPLASH=splash10-000i-0900000000-251406d93e191ace934e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1" "isotope=M + 0" "retention time=1.364067" "collision energy spread=15 eV" "scan number=126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1573590426020546" "computed normalized entropy=0.4004187487094981" "computed mass accuracy=7.7403482199025255" "computed mass error=0.00266353199998548" "SPLASH=splash10-0006-0900000000-60d1cfa78009f78024b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C" "computed InChI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.024" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0281838593329258" "computed normalized entropy=0.9358932809493993" "computed mass accuracy=6.702301925844379" "computed mass error=-0.0018039440000165996" "SPLASH=splash10-00or-0690000000-55d332585ef0f53289ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)CCCCCCCCCCCCC" "computed InChI=InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9656667" "scan number=65" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44135668787463117" "computed normalized entropy=0.274230328778031" "computed mass accuracy=4.914217160370783" "computed mass error=-0.0012542640000106076" "SPLASH=splash10-0a4i-0090000000-ad797fdef0fdf4bf247d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1OC(OCC)C(O)C(O)C1O" "computed InChI=InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.399317" "scan number=1113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4922416811079298" "computed normalized entropy=0.9271818872783207" "computed mass accuracy=3.9661856334148076" "computed mass error=-8.767879999993511E-4" "SPLASH=splash10-0579-9100000000-574f7dab03f5e9e911d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)CCC" "computed InChI=InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=83" "retention time=1.15755" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=5.6799431330877495" "computed mass error=-6.536239999945792E-4" "SPLASH=splash10-03di-0900000000-32a00a5f041be990cde0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(OCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3" "isotope=M + 0" "scan number=67" "collision energy spread=15 eV" "retention time=0.9891667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.27652214200621605" "computed normalized entropy=0.13297904098945387" "computed mass accuracy=8.124276254499627" "computed mass error=0.0018458639999892057" "SPLASH=splash10-004i-0090000000-df8e0b2811aa811dc9de" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(C(=O)O)CC" "computed InChI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.43225" "scan number=256" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6782543162223184" "computed normalized entropy=0.3785409413879259" "computed mass accuracy=4.447198598326651" "computed mass error=-5.827360000125736E-4" "SPLASH=splash10-000i-9000000000-822c7223adc21e63f1b7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(O)C(OC)=C7)C12" "computed InChI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" "isotope=M + 0" "retention time=1.306833" "collision energy spread=15 eV" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1722314973675285" "computed normalized entropy=0.9058908960742518" "computed mass accuracy=4.113059386338024" "computed mass error=-0.0024150839999492746" "SPLASH=splash10-0019-0399180000-8d04249e8ea57c4bb7b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C2=CC=C(F)C=C2)C(C3=CC=C(O)C=C3)C1CCC(O)C4=CC=C(F)C=C4" "computed InChI=InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.023467" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8194200600449074" "computed normalized entropy=0.18078368964270658" "computed mass accuracy=1.4063077696429307" "computed mass error=-5.739720000406123E-4" "SPLASH=splash10-00di-0090000000-c05f5c984d377b24c585" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)NC(=N)CCSCC=1N=C(SC1)NC(=N)N" "computed InChI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)" "isotope=M + 0" "retention time=5.333433" "collision energy spread=15 eV" "scan number=717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.936888307539016" "computed normalized entropy=0.8527924884900404" "computed mass accuracy=4.9391136664541015" "computed mass error=-0.0016597200000205703" "SPLASH=splash10-0005-4900000000-533a36a733bc532e6e8e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C(O)=C(O)C=C2C1CCNCC2C3=CC=C(O)C=C3" "computed InChI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" "scan number=809" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.350117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7947882785934877" "computed normalized entropy=0.29349096935869173" "computed mass accuracy=7.218846564142233" "computed mass error=-0.0021950519999904827" "SPLASH=splash10-0udi-0019000000-5a149c232a5c17705c6d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" "isotope=M + 0" "scan number=108" "collision energy spread=15 eV" "retention time=1.313533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9199221914541088" "computed normalized entropy=0.339699090910386" "computed mass accuracy=0.6879029063231715" "computed mass error=-1.3280000001714143E-4" "SPLASH=splash10-001i-0900000000-aa48dc33ba42e0336793" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(C1=CC=C(F)C=C1)C=2C=CC=3N=C(N=C(O)OC)NC3C2" "computed InChI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=103" "retention time=1.1638" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5734596237723645" "computed normalized entropy=0.20683183884161024" "computed mass accuracy=1.6230992423051023" "computed mass error=5.065359999889552E-4" "SPLASH=splash10-001i-0090000000-7f70085efcd20743281f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(CCO)CC4" "computed InChI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2" "isotope=M + 0" "scan number=1125" "collision energy spread=15 eV" "retention time=6.54605" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.30283561089435584" "computed normalized entropy=0.43689943404186693" "computed mass accuracy=16.718880650109615" "computed mass error=-0.0072921120000160045" "SPLASH=splash10-0udi-0000900000-a12e361b9ab8d8993252" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C=1C=CC(=C(F)C1)C=2C=CC=CC2)C" "computed InChI=InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)" "scan number=87" "collision energy spread=15 eV" "retention time=1.061833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.22394674600199985" "computed normalized entropy=0.3230868598803055" "computed mass accuracy=0.07455898745169867" "computed mass error=1.812399997902503E-5" "SPLASH=splash10-0002-0900000000-be4ed0fe252134b8d5d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"computed SMILES=O=CN1C=2C(O)=NC(=N)NC2NCC1CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O" "computed InChI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" "isotope=M + 0" "scan number=1096" "collision energy spread=15 eV" "retention time=7.579867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.31529493618776" "computed normalized entropy=0.5293136208154838" "computed mass accuracy=1.7368684791927251" "computed mass error=-8.200760000249829E-4" "SPLASH=splash10-00di-0005900000-5e3f06073746d3428fe0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3" "computed InChI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" "isotope=M + 0" "retention time=1.0826" "collision energy spread=15 eV" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1976673957691704" "computed normalized entropy=0.4908425447606824" "computed mass accuracy=13.91820870924279" "computed mass error=0.0037171359999774722" "SPLASH=splash10-0udi-0190000000-da25c9b0c7a41ab29f88" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=NC1=CC(=CC=C1O)C(O)CNC(C)CC2=CC=C(OC)C=C2" "computed InChI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=805" "retention time=4.9305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4362370743422084" "computed normalized entropy=0.28859029811059456" "computed mass accuracy=8.833252273810807" "computed mass error=-0.00303124800001342" "SPLASH=splash10-0002-0190000000-48cde74a523f7c7f77a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C" "computed InChI=InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=76" "retention time=0.9731666" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6931471805599453" "computed normalized entropy=1.0" "computed mass accuracy=9.375544846448143" "computed mass error=-0.006163575999948989" "SPLASH=splash10-00e0-0090009000-4f0b690addf823133bfb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C=CC(=O)O" "computed InChI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" "isotope=M + 0" "retention time=1.3991" "collision energy spread=15 eV" "scan number=111" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.1512299169828815" "computed mass error=1.7392000003724206E-5" "SPLASH=splash10-00di-9000000000-0252a9ceee78d72d96c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1" "computed InChI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=408" "retention time=4.5351" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5136123490915714" "computed normalized entropy=0.533728894740104" "computed mass accuracy=5.636818463663636" "computed mass error=9.527079999998023E-4" "SPLASH=splash10-004i-5900000000-62be037ab213c997f29d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1328" "retention time=9.193334" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.195616360092909" "computed normalized entropy=0.742878212856729" "computed mass accuracy=4.958951577088056" "computed mass error=-0.0013592640000297251" "SPLASH=splash10-0002-0910000000-f6493780ff22edcf4363" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.202434" "scan number=1212" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6482918152201593" "computed normalized entropy=0.36181855118056855" "computed mass accuracy=8.768162429373655" "computed mass error=-0.0027102959999751874" "SPLASH=splash10-004i-0900000000-4592035b078ebbd2cb85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC(C)C" "computed InChI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.619667" "scan number=1237" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4292659059162043" "computed normalized entropy=0.5751789130743169" "computed mass accuracy=3.2637785566668582" "computed mass error=-8.457399999883819E-4" "SPLASH=splash10-003r-0910000000-8f4474886db905481f87" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCSC" "computed InChI=InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1110" "retention time=8.0674" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2462563828497353" "computed normalized entropy=0.8989839516067653" "computed mass accuracy=12.511331446351896" "computed mass error=-0.0034666760000163777" "SPLASH=splash10-004j-1910000000-4afdd2879951e4e31ead" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO" "computed InChI=InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=655" "retention time=4.52995" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8133251441224671" "computed normalized entropy=0.9318647857419252" "computed mass accuracy=8.449354009391163" "computed mass error=-0.003270967999981167" "SPLASH=splash10-0zmi-0559000000-1391c1f24e0324a26ac5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "scan number=283" "collision energy spread=15 eV" "retention time=3.183183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7672386517226872" "computed normalized entropy=0.36364338881406083" "computed mass accuracy=7.628572642095414" "computed mass error=0.0011673279999797614" "SPLASH=splash10-0a4i-0900000000-2e56e9116e514d8d1cd0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C=C(C)CCC=C(C)C" "computed InChI=InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.009" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.608835332589477" "computed normalized entropy=0.8979080954892973" "computed mass accuracy=3.268826264202581" "computed mass error=5.462480000062442E-4" "SPLASH=splash10-00di-0900000000-25303362ab13f5de5cc6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5" "computed InChI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.975167" "scan number=179" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.363687577155217" "computed normalized entropy=0.8473067315114924" "computed mass accuracy=4.8167675795916365" "computed mass error=-0.0016624240000169266" "SPLASH=splash10-000f-0690000000-aa9335a970ea9ab52ed2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(C)CN1C(O)=NCCC2=CC=C(C=C2)S(=O)(=O)NC(O)=NC3CCC(C)CC3)CC" "computed InChI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" "isotope=M + 0" "scan number=87" "collision energy spread=15 eV" "retention time=1.050933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6714896646582242" "computed normalized entropy=0.40660203155962255" "computed mass accuracy=1.1954009079374208" "computed mass error=5.848119999996015E-4" "SPLASH=splash10-01ri-0068900000-865f8601d66c04c74548" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.199417" "scan number=1264" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3713351172383457" "computed normalized entropy=0.551865848705158" "computed mass accuracy=4.594123673120138" "computed mass error=-0.0012592639999979838" "SPLASH=splash10-004j-0900000000-3a1a8058d0293071ed22" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(O)=NC(C(=O)O)CC=1C=CC=CC1)C(C)C" "computed InChI=InChI=1S/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t13-,14-,16-/m0/s1" "isotope=M + 0" "retention time=7.337283" "collision energy spread=15 eV" "scan number=1035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9584328874695937" "computed normalized entropy=0.46090879125909096" "computed mass accuracy=8.948929469049094" "computed mass error=-0.0035095840000280987" "SPLASH=splash10-0006-0109000000-63fb5071c1c186f330a4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CNC=3C=CC=CC32" "computed InChI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=764" "retention time=5.591116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7796214957639642" "computed normalized entropy=0.30818349818647023" "computed mass accuracy=3.235012995104089" "computed mass error=-0.0014462199999911718" "SPLASH=splash10-0002-6010900000-400fd9a6d12972c68127" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCSC" "computed InChI=InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1" "isotope=M + 0" "scan number=758" "collision energy spread=15 eV" "retention time=5.319183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8680025156166327" "computed normalized entropy=0.37801248165387963" "computed mass accuracy=0.28167384470749146" "computed mass error=-1.1831599994138742E-4" "SPLASH=splash10-00dj-9010700000-bc607f23643cca1ec2af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)CCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1" "isotope=M + 0" "scan number=1046" "collision energy spread=15 eV" "retention time=7.376667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0487650102818904" "computed normalized entropy=0.4611581895582796" "computed mass accuracy=0.6702727706087475" "computed mass error=-2.828720000707108E-4" "SPLASH=splash10-00di-6102900000-41f53e3afe45ec7913e6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCC=C" "computed InChI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.605834" "scan number=797" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.176099505871151" "computed normalized entropy=0.42877339478291193" "computed mass accuracy=1.7395553515603486" "computed mass error=-6.471880000162855E-4" "SPLASH=splash10-0002-9003000000-395be206f0ac5b7c515d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" "isotope=M + 1" "scan number=469" "collision energy spread=15 eV" "retention time=4.024683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=8.686978231195917" "computed mass error=0.0015379600000073879" "SPLASH=splash10-0002-9000000000-32e4789569e5ebdb0a57" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.081284" "scan number=1252" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6125054313518845" "computed normalized entropy=0.6110156885401833" "computed mass accuracy=1.16238436338989" "computed mass error=-2.267239999866888E-4" "SPLASH=splash10-004i-9200000000-626c31e8e20ed46540e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.365217" "scan number=1083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2845444419761396" "computed normalized entropy=0.5102462773380569" "computed mass accuracy=0.3048704136923267" "computed mass error=-1.3293600005681583E-4" "SPLASH=splash10-0002-9202400000-2d93068372171e036084" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.327967" "scan number=1034" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8979556609912209" "computed normalized entropy=0.5011585965710497" "computed mass accuracy=8.790385593114834" "computed mass error=-0.003832935999980691" "SPLASH=splash10-0002-9002000000-646c0f847b344afa3db9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(N)C(O)C1O" "computed InChI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" "retention time=9.70415" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1319" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4317826852637294" "computed normalized entropy=0.735790748590741" "computed mass accuracy=2.220447296642604" "computed mass error=5.729619999783608E-4" "SPLASH=splash10-03di-3190000000-0f9d6942fba86f12422e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.29085" "scan number=1335" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=7.8859657385705235" "computed mass error=-0.0020426259999908325" "SPLASH=splash10-004i-9000000000-abfc53ea34b8f04f9f65" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=9.44475" "scan number=1293" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1379634154115268" "computed normalized entropy=0.8208670880636386" "computed mass accuracy=8.714898617814455" "computed mass error=0.002257374000009804" "SPLASH=splash10-0002-9000000000-500546de69648acf993c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC(O)C(O)C(O)C(O)C(=O)O" "computed InChI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1274" "retention time=8.752383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5297061990576545" "computed normalized entropy=0.7642045065086203" "computed mass accuracy=0.9151698757218603" "computed mass error=-1.7665999999394444E-4" "SPLASH=splash10-0a4i-9200000000-efa0b95b024677c0fcaf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "scan number=1347" "collision energy spread=15 eV" "retention time=8.367434" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5631535222828943" "computed normalized entropy=0.812458793856684" "computed mass accuracy=0.12483746549661337" "computed mass error=1.8232000002171844E-5" "SPLASH=splash10-004i-0900000000-ee277827c66263f49a85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(=N)O" "computed InChI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.1886" "scan number=1140" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=6.6605129292429055" "computed mass error=-9.661799999776122E-4" "SPLASH=splash10-004i-0900000000-488eeb923e94f0b82729" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CCCC(=O)O" "computed InChI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=330" "retention time=2.920967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5289828450490125" "computed normalized entropy=0.29523094708516573" "computed mass accuracy=5.973524469331006" "computed mass error=-7.82736000019213E-4" "SPLASH=splash10-000i-9000000000-a9a84006955a03e73e21" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O" "computed InChI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" "isotope=M + 0" "retention time=9.794383" "collision energy spread=15 eV" "scan number=971" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3140461596438522" "computed normalized entropy=0.4134751108038926" "computed mass accuracy=4.395809811643731" "computed mass error=-0.0026864639999075735" "SPLASH=splash10-03di-0013009000-a8cfa9548b2c2b611943" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CN=C(O)CN=C(O)CN" "computed InChI=InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1272" "retention time=8.834184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4681399390162087" "computed normalized entropy=0.9122066329329885" "computed mass accuracy=7.336944471166842" "computed mass error=-0.0013798319999978048" "SPLASH=splash10-0079-9200000000-916e62984f4337bfbf61" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)CC" "computed InChI=InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)" "isotope=M + 0" "scan number=1198" "collision energy spread=15 eV" "retention time=7.342834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5662310701595173" "computed normalized entropy=0.5154057313940855" "computed mass accuracy=0.9813958708669552" "computed mass error=1.8362800000204516E-4" "SPLASH=splash10-001i-1900000000-d799f3ff7b2f757ccd6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)CC(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.333983" "scan number=1106" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.45839775433876867" "computed normalized entropy=0.4172516173967998" "computed mass accuracy=3.653625283538365" "computed mass error=6.836279999902217E-4" "SPLASH=splash10-001i-0900000000-94831d96377967213a58" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1)C" "computed InChI=InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.535217" "scan number=1010" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5211295927867585" "computed normalized entropy=0.6343603117460519" "computed mass accuracy=4.236221162543568" "computed mass error=0.001305292000040481" "SPLASH=splash10-0aor-0279000000-10eef45d75c09bd3b72f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.713917" "scan number=1019" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0304156113698841" "computed normalized entropy=0.44750381408490625" "computed mass accuracy=3.715628680144042" "computed mass error=-8.809280000150466E-4" "SPLASH=splash10-00di-9100000000-2b63dea3137fe2f8fa4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)C" "computed InChI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1081" "retention time=7.526317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0310244824867252" "computed normalized entropy=0.4958179693062362" "computed mass accuracy=9.43813447898402" "computed mass error=0.001633692000012843" "SPLASH=splash10-016r-0900000000-00ddd8a2fbd8c59e19b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" "isotope=M + 0" "retention time=1.234817" "collision energy spread=15 eV" "scan number=102" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0356585545983694" "computed normalized entropy=0.49804648692443315" "computed mass accuracy=5.290346877247159" "computed mass error=-0.0014974839999695178" "SPLASH=splash10-014i-0090000000-a033ebdfb134815dba4d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCCC1C(O)=NNC(=N)O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3)CC4=CNC=5C=CC=CC54)CO)CC6=CC=C(O)C=C6)COC(C)(C)C)CC(C)C)CCCNC(=N)N" "computed InChI=InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1" "isotope=M + 1" "collision energy spread=15 eV" "retention time=7.491384" "scan number=1237" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1579078888159001" "computed normalized entropy=0.09811368776387375" "computed mass accuracy=2.4954959288879723" "computed mass error=-0.0031633679998321895" "SPLASH=splash10-014i-0090000000-9f49221766f96d5da8e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=6.8712" "collision energy spread=15 eV" "scan number=961" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1685184056004354" "computed normalized entropy=0.8429078544736133" "computed mass accuracy=1.444544335377786" "computed mass error=4.074839999361757E-4" "SPLASH=splash10-0zfr-0900000000-c2d7ef6bcd40aae29aed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C=C1Cl)C" "computed InChI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1" "isotope=M + 0" "scan number=95" "retention time=1.113467" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7351264569629226" "computed normalized entropy=0.9683925140412225" "computed mass accuracy=0.07240081218982948" "computed mass error=-3.208399999721223E-5" "SPLASH=splash10-001i-0090100000-f168e791bc65d083c06a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)" "isotope=M + 0" "scan number=73" "collision energy spread=15 eV" "retention time=0.9527333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6731552231348366" "computed normalized entropy=0.48557885108256615" "computed mass accuracy=1.5510833181877393" "computed mass error=-5.045839999979762E-4" "SPLASH=splash10-004i-0009000000-172a4d88eeadb6773397" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C=C1)C(F)(F)F)CCCCC(NCCC2=CN=CN2)C" "computed InChI=InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=828" "retention time=5.104917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6006792422752605" "computed normalized entropy=0.6951661622172239" "computed mass accuracy=5.692929956417542" "computed mass error=-0.002170079999984864" "SPLASH=splash10-01x0-0559000000-44745dff2ca17e23dc6f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "isotope=M + 0" "retention time=9.000983" "collision energy spread=15 eV" "scan number=1469" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.43511060003685076" "computed normalized entropy=0.39605473607468217" "computed mass accuracy=5.196162049763281" "computed mass error=-8.005280000134007E-4" "SPLASH=splash10-0006-9100000000-2e3efe4d646c8ee6c7ea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCNC(=N)N" "computed InChI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.668733" "scan number=1127" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1752762670209087" "computed normalized entropy=0.41482095567794597" "computed mass accuracy=59.589640043815926" "computed mass error=-0.01114975199999435" "SPLASH=splash10-0002-0900000000-592cfdfa58cce1f733e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCSSCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" "isotope=M + 0" "scan number=1267" "collision energy spread=15 eV" "retention time=9.220767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9164013579361686" "computed normalized entropy=0.8341444633276016" "computed mass accuracy=8.137154052652525" "computed mass error=-0.0021729919999984304" "SPLASH=splash10-01q9-0900000000-742e38b3daf0afbed5b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" "isotope=M + 0" "retention time=2.8692" "collision energy spread=15 eV" "scan number=281" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9325854480585204" "computed normalized entropy=0.4792541158754249" "computed mass accuracy=4.087400013146361" "computed mass error=-6.827360000158933E-4" "SPLASH=splash10-00di-0900000000-bd6b4eccaddc25ac2780" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCO" "computed InChI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1095" "retention time=7.950733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=5.360808324576884" "computed mass error=6.328520000096205E-4" "SPLASH=splash10-0006-9000000000-c977f7d5bdd66214821d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.35005" "scan number=115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.03624802249883" "computed normalized entropy=0.9432335985929245" "computed mass accuracy=0.7334970078356118" "computed mass error=-1.3280000001714143E-4" "SPLASH=splash10-00dr-0900000000-5e8d17bd0b227b93de28" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1C=2C=CC(O)=C(C2)CC=C)CC=C" "computed InChI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2" "isotope=M + 0" "retention time=1.002517" "collision energy spread=15 eV" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6001281460306396" "computed normalized entropy=0.5103272517300655" "computed mass accuracy=6.77485203217126" "computed mass error=0.001796183999999812" "SPLASH=splash10-01b9-0090000000-c6e2676e89edd87300a5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=1C=CC=CC1" "computed InChI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" "retention time=1.107583" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=4.719975365675687" "computed mass error=-7.035600000051545E-4" "SPLASH=splash10-0a4i-0900000000-5d1cbf0e902fef2a674d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C1NCC(O)C1" "computed InChI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.6927" "scan number=1029" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=5.8988605937878" "computed mass error=-7.671479999942221E-4" "SPLASH=splash10-004i-0900000000-4a98947281ea940c874d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=OC1=NC=NC=2NC=NC12" "computed InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "scan number=597" "isotope=M + 0" "retention time=4.724583" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2971577626384203" "computed normalized entropy=0.5057245122072053" "computed mass accuracy=2.704937214656406" "computed mass error=3.65251999994598E-4" "SPLASH=splash10-00kf-9100000000-26ca2754da29f6ce27a2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" "isotope=M + 0" "retention time=5.138067" "collision energy spread=15 eV" "scan number=821" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6841639849406689" "computed normalized entropy=0.5299356382381604" "computed mass accuracy=2.8106828665735786" "computed mass error=0.0013945559999228863" "SPLASH=splash10-0002-0009100000-32c450594f6f4bc674c6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C=C4)CN5CCN(C)CC5" "computed InChI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" "isotope=M + 0" "scan number=858" "collision energy spread=15 eV" "retention time=5.109883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0819454064034017" "computed normalized entropy=0.05911111572090917" "computed mass accuracy=7.989090047793525" "computed mass error=-0.003932612000028257" "SPLASH=splash10-0006-0000900000-7379df015bdc4b607c3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2NC1=C3C(O)=NC=4C=CC=CC43" "computed InChI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+" "isotope=M + 0" "scan number=89" "collision energy spread=15 eV" "retention time=1.067933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.297357201770154" "computed normalized entropy=0.2706661893711854" "computed mass accuracy=0.963585168008998" "computed mass error=-2.515599999810547E-4" "SPLASH=splash10-03di-0090000000-bd57b9503ab39efb8dae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(O)=NC(C)(C)C" "computed InChI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=331" "retention time=2.46855" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1674039502451228" "computed normalized entropy=0.3776732179711012" "computed mass accuracy=5.109776657830131" "computed mass error=-0.003128983999886259" "SPLASH=splash10-03di-0000109000-5032663e20fa3001089c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" "isotope=M + 0" "scan number=100" "collision energy spread=15 eV" "retention time=1.273367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.47151393617529247" "computed normalized entropy=0.34012540871506486" "computed mass accuracy=10.186752703192596" "computed mass error=0.0017630600000018148" "SPLASH=splash10-001i-0900000000-ff0f42d343e4db383b1c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" "collision energy spread=15 eV" "isotope=M + 6" "retention time=1.19765" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.733519323886833" "computed normalized entropy=0.4557611811054361" "computed mass accuracy=4.868936537441437" "computed mass error=8.474720000037905E-4" "SPLASH=splash10-003r-0900000000-50905a7e62bb95088159" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=CC1=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H" "isotope=M + 0" "scan number=73" "collision energy spread=15 eV" "retention time=1.053333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7875948423091037" "computed normalized entropy=0.4723851115405587" "computed mass accuracy=9.109233943295743" "computed mass error=0.0013121559999831334" "SPLASH=splash10-00kf-0900000000-e367f00857d4ae912445" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=96" "retention time=1.29915" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3985591736327924" "computed normalized entropy=0.14067390105617272" "computed mass accuracy=1.8899263373047086" "computed mass error=-3.024640000148793E-4" "SPLASH=splash10-014i-0900000000-b5dd4ceea7d5fc5f9fd6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)" "isotope=M + 0" "retention time=1.1635" "collision energy spread=15 eV" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.322677438121108" "computed normalized entropy=0.4770550451682603" "computed mass accuracy=3.7081889739233658" "computed mass error=6.974079999793048E-4" "SPLASH=splash10-0aor-6900000000-ecb65f164082d03142e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(=O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.8569" "scan number=442" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=13.52537468989609" "computed mass error=0.0027328519999798573" "SPLASH=splash10-0002-9000000000-5abe3dfa1099f9120dc0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=246" "retention time=2.153867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9009685982063598" "computed normalized entropy=0.6856294923794899" "computed mass accuracy=4.494689700516588" "computed mass error=-9.172120000187078E-4" "SPLASH=splash10-0a4i-0910000000-1da435217ac1397d61c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C" "computed InChI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" "isotope=M + 0" "retention time=1.0934" "collision energy spread=15 eV" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2938015989197447" "computed normalized entropy=0.5673441781875549" "computed mass accuracy=3.9589954843540056" "computed mass error=-0.0014096720000225105" "SPLASH=splash10-0002-0191000000-19e5d4b51785159ac35a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)OC1=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.3196" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2862409498145162" "computed normalized entropy=0.4639133599214282" "computed mass accuracy=10.836066764698277" "computed mass error=0.0022972960000231524" "SPLASH=splash10-003r-9800000000-a79936f34f86b8d11061" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "computed InChI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1203" "retention time=8.903666" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5607104090414068" "computed normalized entropy=0.9697238998682475" "computed mass accuracy=7.273010710915992" "computed mass error=-0.0025240059999873665" "SPLASH=splash10-01te-9630000000-97d326109872565a0f6e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=5.95805" "collision energy spread=15 eV" "scan number=802" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.704697992289786" "computed normalized entropy=0.3207218777536699" "computed mass accuracy=9.759450583614111" "computed mass error=0.0026065160000143806" "SPLASH=splash10-000i-0900000000-16a132915eb5125de388" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "computed InChI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" "isotope=M + 0" "scan number=100" "collision energy spread=15 eV" "retention time=1.165667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.454587642578567" "computed normalized entropy=0.2550215841929076" "computed mass accuracy=1.3658295892821093" "computed mass error=-5.835159999492134E-4" "SPLASH=splash10-002f-0902800000-724fa9faa7b92686cf34" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6" "computed InChI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=764" "retention time=4.817266" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5922421022075942" "computed normalized entropy=0.14988751501773231" "computed mass accuracy=3.176202436417963" "computed mass error=-0.0018589359999623412" "SPLASH=splash10-0006-0000090000-0106e8aa24ca02dd5d53" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(C)CC" "computed InChI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=962" "retention time=6.850584" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=9.629437734082808" "computed mass error=-0.0012526560000196696" "SPLASH=splash10-001i-0900000000-febfb944f02b0d7bd719" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.676717" "scan number=1200" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.008079652139789" "computed normalized entropy=0.965682185284036" "computed mass accuracy=9.778567106555583" "computed mass error=-0.0033355240000219055" "SPLASH=splash10-009b-1390000000-f78aa6c242718eb27463" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "computed InChI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)" "isotope=M + 0" "scan number=170" "collision energy spread=15 eV" "retention time=1.84485" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.30486419340214704" "computed normalized entropy=0.4398260599658914" "computed mass accuracy=0.09606659343806982" "computed mass error=-1.9415999986449606E-5" "SPLASH=splash10-001i-0900000000-91b891786d61bfe57610" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=5.293217" "scan number=836" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0733942812811266" "computed normalized entropy=0.9770455804590026" "computed mass accuracy=4.1030797067078595" "computed mass error=-0.0019000799999844276" "SPLASH=splash10-0w29-0009500000-e283dcccf52e1a1e25aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4" "computed InChI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=571" "retention time=4.3933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8290639324130317" "computed normalized entropy=0.281569405336339" "computed mass accuracy=5.554013621707107" "computed mass error=0.002649856000005002" "SPLASH=splash10-004i-0002900000-d9e7a32925db309d02a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5" "computed InChI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1" "isotope=M + 0" "retention time=5.7152" "collision energy spread=15 eV" "scan number=763" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32901305408159204" "computed normalized entropy=0.20442730442704402" "computed mass accuracy=2.8226201938772175" "computed mass error=-0.0017589440000165268" "SPLASH=splash10-00di-0000009000-7e692164ab2f6686469f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3" "computed InChI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=90" "retention time=1.239367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2364965932685432" "computed normalized entropy=0.38413926493084666" "computed mass accuracy=2.3066919790372746" "computed mass error=-7.267240000032871E-4" "SPLASH=splash10-0gb9-0009000000-96da26571e0859ff0c6f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=N=C1N=C(O)C=2N=CC(O)=NC2N1" "computed InChI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.166667" "scan number=1090" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.912800051045956" "computed normalized entropy=0.43896403565573117" "computed mass accuracy=1.413187011687678" "computed mass error=2.515999999559426E-4" "SPLASH=splash10-000i-0900000000-b3bb1d16b2499c331e13" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC(C)C)C1C2=CC=CC3=NON=C32)C)C" "computed InChI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3" "retention time=0.9538167" "isotope=M + 0" "collision energy spread=15 eV" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7092045147904276" "computed normalized entropy=0.329492460897345" "computed mass accuracy=3.0928106334768604" "computed mass error=-0.001144772000031935" "SPLASH=splash10-014i-0920000000-0e4d27cb9cf60c35c5a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1CCC(=O)C1CC=CCC" "computed InChI=InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.104617" "scan number=81" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1513024958594928" "computed normalized entropy=0.2800627151061998" "computed mass accuracy=5.650185659427142" "computed mass error=0.0011815640000065741" "SPLASH=splash10-0a4i-9000000000-ac8ad51565e2b9a1277a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.302367" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8482664168486473" "computed normalized entropy=0.22553078558869172" "computed mass accuracy=1.2701370790540134" "computed mass error=-3.620400000272639E-4" "SPLASH=splash10-000i-0090000000-1c4b0ee34cde74d15554" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(=O)CC(C)C" "computed InChI=InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.559117" "scan number=252" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=8.382510646664384" "computed mass error=0.001081820000024436" "SPLASH=splash10-004i-0900000000-768f4d091ec8cf82ba1e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "computed InChI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=797" "retention time=5.851067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4277665095955395" "computed normalized entropy=0.16209064683634689" "computed mass accuracy=9.13179346673282" "computed mass error=-0.0017170840000062526" "SPLASH=splash10-0006-0900000000-84b2a67f066fd76dd615" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.53545" "scan number=889" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2802641248689366" "computed normalized entropy=0.5826733134493928" "computed mass accuracy=6.682264586085924" "computed mass error=0.0013837559999956284" "SPLASH=splash10-0006-0900000000-2503f3757aefec4a9ebe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC=C4NC=C(C4=C3)CCN)C" "computed InChI=InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.970767" "scan number=764" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4940372052348285" "computed normalized entropy=0.4907295760815651" "computed mass accuracy=0.5718493450496543" "computed mass error=-2.3453200003586971E-4" "SPLASH=splash10-004i-0290000000-a22528a0762ae9472a81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C)(C)C)C=CC=1C=CC=CC1C2C(C(=O)OCC)=C(NC(=C2C(=O)OCC)C)C" "computed InChI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=80" "retention time=0.9365333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4815789749467365" "computed normalized entropy=0.6192594576591905" "computed mass accuracy=2.227489831616023" "computed mass error=-0.001011776000041209" "SPLASH=splash10-0a59-0529800000-eb4c987cbe64f6d44c80" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO" "computed InChI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.55775" "scan number=1184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0247727743980644" "computed normalized entropy=0.9327883776363325" "computed mass accuracy=4.038164717527408" "computed mass error=-0.0013855880000051002" "SPLASH=splash10-052r-9200000000-d48c051508a07e714fc7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1208" "retention time=8.48825" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.818808456222877" "computed normalized entropy=0.7453115759478262" "computed mass accuracy=4.208421098883061" "computed mass error=-0.0014355239999872538" "SPLASH=splash10-0002-0930000000-94db0585f239cf02882b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(SC2)CO" "computed InChI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1" "isotope=M + 0" "retention time=3.585767" "collision energy spread=15 eV" "scan number=521" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.25918696159439203" "computed normalized entropy=0.12464258138510255" "computed mass accuracy=7.613525688647773" "computed mass error=-0.001736211999968873" "SPLASH=splash10-001i-0900000000-53fe0209aeb8d1c27e96" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(=C1Cl)C=2N=NC(=N)NC2N" "computed InChI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" "scan number=224" "retention time=2.12395" "collision energy spread=15 eV" "isotope=M + 5" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6837389058487535" "computed normalized entropy=0.6223659728744494" "computed mass accuracy=5.411765076385708" "computed mass error=-0.001374583999989909" "SPLASH=splash10-03di-0910000000-5a48062ab30c53ce95ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(OC)C3" "computed InChI=InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3" "isotope=M + 0" "scan number=170" "retention time=2.051217" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.886071694308906" "computed normalized entropy=0.6657005545543142" "computed mass accuracy=4.353928248316599" "computed mass error=-0.0014413439999998445" "SPLASH=splash10-0ufr-0295000000-5d29fe94729e11a1b1d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCCCCCCCCCC" "computed InChI=InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" "isotope=M + 0" "retention time=0.9957167" "scan number=75" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.7413241592273905" "computed mass error=5.459919999850626E-4" "SPLASH=splash10-0002-0900000000-8b4b95bb57e24850213f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=N#CC1=CC=C(C=C1)C(C2=CC=C(C#N)C=C2)N3N=CN=C3" "computed InChI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9904833" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8442496558599504" "computed normalized entropy=0.5034034729041068" "SPLASH=splash10-000x-0190000000-55c4cf7c92592e422bf7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "retention time=6.662117" "collision energy spread=15 eV" "scan number=949" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.41631014066777583" "computed normalized entropy=0.600608575413187" "computed mass accuracy=0.40477433237722227" "computed mass error=-5.265600000825543E-5" "SPLASH=splash10-001i-0900000000-07c63304db460112e939" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3" "computed InChI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1" "isotope=M + 0" "scan number=460" "collision energy spread=15 eV" "retention time=3.1712" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.07443268268912188" "computed normalized entropy=0.06775154752670709" "computed mass accuracy=7.476109738701791" "computed mass error=-0.0028943400000116526" "SPLASH=splash10-000i-0009000000-12cd687bfdf4f21f78a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(OC)C(=C1)C(O)=NCC2N(CC)CCC2" "computed InChI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1" "isotope=M + 0" "scan number=685" "collision energy spread=15 eV" "retention time=4.3454" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1707648991869917" "computed normalized entropy=0.31127429096420295" "computed mass accuracy=1.6205891164940855" "computed mass error=-5.512160000193944E-4" "SPLASH=splash10-0a4i-0902000000-5e021a5a78bc1f6d2077" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CN=C(O)C)CN1C2=CC=C(C(F)=C2)N3CCOCC3" "computed InChI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.1483" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0368263468339387" "computed normalized entropy=0.9437600120884534" "computed mass accuracy=1.8098037134446587" "computed mass error=-6.083400000420625E-4" "SPLASH=splash10-001k-6090000000-c6396a9ef02d86eda4c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCC=CCC=CCCCCC" "computed InChI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9696" "scan number=74" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=6.609978412458034" "computed mass error=0.0018457360000070366" "SPLASH=splash10-004i-0090000000-3834ba779dc4f0997eb3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)CCCCC1SSCC1" "computed InChI=InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1" "isotope=M + 0" "retention time=1.096367" "collision energy spread=15 eV" "scan number=92" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.577360415342492" "computed normalized entropy=0.4193768921682669" "computed mass accuracy=5.1420497635284805" "computed mass error=0.001054311999979518" "SPLASH=splash10-03di-9000000000-5c3735b9dd66e2766a4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1" "computed InChI=InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=98" "retention time=1.205333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4137590941988687" "computed normalized entropy=0.3758797858959899" "computed mass accuracy=21.237699046883925" "computed mass error=0.005417135999977063" "SPLASH=splash10-014r-0900000000-89f8756351b648f34976" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3Cl)C2C1" "computed InChI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" "isotope=M + 0" "retention time=1.244" "collision energy spread=15 eV" "scan number=110" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2336484613387229" "computed normalized entropy=0.405202617675959" "computed mass accuracy=8.598797394719078" "computed mass error=0.002743080000016107" "SPLASH=splash10-001i-0190000000-4e9202dc3ee86b9fdd9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "computed InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=115" "retention time=1.276" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.013698335376992" "computed normalized entropy=0.5864023991548051" "computed mass accuracy=4.247739618088691" "computed mass error=0.0017889640000134932" "SPLASH=splash10-00fr-0902600000-42a05b69b0d6386d0944" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C" "computed InChI=InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.092117" "scan number=96" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5535361506032461" "computed normalized entropy=0.9652662824710593" "computed mass accuracy=4.154892371861117" "computed mass error=-0.0010184359999811932" "SPLASH=splash10-001i-0090000000-1b731099acfc2cee4d1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C2=NC=CN=C2N1" "computed InChI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.58695" "scan number=254" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2604090691378214" "computed normalized entropy=0.5256314082753538" "computed mass accuracy=6.44451968743665" "computed mass error=0.0010506319999876723" "SPLASH=splash10-01vo-5900000000-5f77f34f260391a36f1b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)CCCCN" "computed InChI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" "isotope=M + 0" "retention time=9.159284" "collision energy spread=15 eV" "scan number=1218" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=4.491376838796259" "computed mass error=-6.516880000049241E-4" "SPLASH=splash10-0002-0900000000-3ecbec789346137a8253" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(O)C=CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+" "isotope=M + 0" "scan number=104" "collision energy spread=15 eV" "retention time=1.37915" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8715604782956354" "computed normalized entropy=0.3792826760578748" "computed mass accuracy=13.07565771329113" "computed mass error=0.002131884000021955" "SPLASH=splash10-014i-1900000000-fe99969b66ba9dc9dacb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=982" "retention time=7.122967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.451628309995431" "computed normalized entropy=0.6515619231554718" "computed mass accuracy=4.347194439309297" "computed mass error=7.827879999808829E-4" "SPLASH=splash10-014i-0900000000-9fd02e9b0b9cb44fc198" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC(=O)O" "computed InChI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.767" "scan number=161" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=1.8903011116176365" "computed mass error=2.1739200001036352E-4" "SPLASH=splash10-00di-9000000000-51f381ad8f10d89c6c58" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)CC(O)C(=O)O" "computed InChI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1255" "retention time=8.249084" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=13.888118701560614" "computed mass error=-0.0018472919999794613" "SPLASH=splash10-00di-9000000000-5f7f69603423e401ecef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1" "isotope=M + 0" "retention time=9.2396" "collision energy spread=15 eV" "scan number=1269" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9075352941050092" "computed normalized entropy=0.8260742242427029" "computed mass accuracy=6.476972961762658" "computed mass error=-0.0032589439999810565" "SPLASH=splash10-03di-0900200000-df0ce19c5790b6215a6b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1" "isotope=M + 0" "scan number=271" "collision energy spread=15 eV" "retention time=2.427467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=1.5352458914324534" "computed mass error=2.3188400001572518E-4" "SPLASH=splash10-0udi-0900000000-2d7a2f949d0d3d446a49" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=OCC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" "isotope=M + 0" "retention time=7.365733" "collision energy spread=15 eV" "scan number=1054" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1795643013198656" "computed normalized entropy=0.7861116522031971" "computed mass accuracy=6.4183141823087055" "computed mass error=-0.0011621679999791468" "SPLASH=splash10-0a4i-9200000000-e0485439a3478556617f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "computed InChI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.135667" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5588688523942449" "computed normalized entropy=0.8700212719209758" "computed mass accuracy=1.7231646851017195" "computed mass error=3.9824799998200433E-4" "SPLASH=splash10-00kf-0950000000-58b73ecf5d765d8f6c01" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=8.997617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=13.234376437762904" "computed mass error=-0.006658943999980238" "SPLASH=splash10-00di-0009000000-e8042391bf90302ebec6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1" "isotope=M + 0" "scan number=1077" "collision energy spread=15 eV" "retention time=8.0479" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.5343042035257652" "computed mass error=8.644760000038332E-4" "SPLASH=splash10-000i-9000000000-42fecdf70fb4368c2a61" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.078633" "scan number=974" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4659992569610426" "computed normalized entropy=0.672294817075638" "SPLASH=splash10-0udi-9100000000-695817832e98b6447221" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.125"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.064466" "scan number=968" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.52353026218489" "computed mass error=-3.7359200001674253E-4" "SPLASH=splash10-0002-9000000000-2ae5a0bc9f2e1e7c9828" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)C(N)CCS(=O)C" "computed InChI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" "isotope=M + 0" "retention time=8.144517" "collision energy spread=15 eV" "scan number=1173" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0100997593541636" "computed normalized entropy=0.9194324237704884" "computed mass accuracy=8.462782550208148" "computed mass error=-0.001388212000023259" "SPLASH=splash10-03di-9200000000-903d83503f297212125b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC=3C(N=C2)=NC(=N)NC3N)C(=O)O" "computed InChI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1228" "retention time=7.366533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.157927553682627" "computed normalized entropy=0.8413139025162942" "computed mass accuracy=12.445546634460797" "computed mass error=-0.005639803999997639" "SPLASH=splash10-03k9-0603900000-d301efb9ebef29144431" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)CCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3" "isotope=M + 0" "retention time=0.9663" "collision energy spread=15 eV" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9290987886147846" "computed normalized entropy=0.845702162808653" "computed mass accuracy=4.428365158955453" "computed mass error=-0.0012543920000211983" "SPLASH=splash10-001i-0090000000-7e76b5b72bd433acb5fb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.009" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3379563416497433" "computed normalized entropy=0.5579711327794283" "computed mass accuracy=0.37116675047098896" "computed mass error=6.719999998949788E-5" "SPLASH=splash10-1000-0900000000-8208876c32133c032241" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(OC)C1=CC(O)=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3" "isotope=M + 0" "collision energy spread=15 eV" "scan number=109" "retention time=1.428967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3853242733191524" "computed normalized entropy=0.41993869509045145" "computed mass accuracy=18.5903002350107" "computed mass error=0.003402644000004784" "SPLASH=splash10-00di-0900000000-71e90e4685f480c3e417" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(C(=O)O)C" "computed InChI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" "isotope=M + 0" "scan number=430" "collision energy spread=15 eV" "retention time=3.328433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5153514803934144" "computed normalized entropy=0.7434950250783648" "computed mass accuracy=8.824876109068368" "computed mass error=-0.001032671999993795" "SPLASH=splash10-0a4i-9000000000-bd798cad4abdca8b453f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(C(=O)O)C" "computed InChI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=2.830267" "scan number=295" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.24743526016785594" "computed normalized entropy=0.17848681139261813" "computed mass accuracy=7.000096919854618" "computed mass error=9.172639999803778E-4" "SPLASH=splash10-000i-9000000000-8b1a24bdc9a67772ebda" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=N#CC1=CC(C=2C=CN=CC2)=C(N=C1O)C" "computed InChI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=144" "retention time=1.642283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0335052094163961" "computed normalized entropy=0.4159130925520158" "computed mass accuracy=2.313111829197666" "computed mass error=-4.859080000017002E-4" "SPLASH=splash10-03di-0390000000-639f40b06c96c468d151" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)(C)CC1=C(SC(C)(C)C)C=2C=C(C=CC2N1CC3=CC=C(Cl)C=C3)C(C)C" "computed InChI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=0.9731833" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5438010967449793" "computed normalized entropy=0.5070749611224329" "computed mass accuracy=5.1085879713997" "computed mass error=-0.002402007999990019" "SPLASH=splash10-00di-0013900000-259e0126fe826414f5b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(O)C1=O" "computed InChI=InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.476583" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2305402026598437" "computed normalized entropy=0.06092194761950542" "computed mass accuracy=8.26934306824165" "computed mass error=8.020760000135851E-4" "SPLASH=splash10-0006-9000000000-3613bee0e9ca3ac0df10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C" "computed InChI=InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.958217" "scan number=1166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0500068690835644" "computed normalized entropy=0.9329983335471639" "computed mass accuracy=8.100580908106172" "computed mass error=-0.0020258840000053624" "SPLASH=splash10-0a4l-5920000000-d4206cf3328aa86592b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1050" "retention time=7.530817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=12.777373192281283" "computed mass error=0.002287896000012779" "SPLASH=splash10-000i-9000000000-597fdf582e7ea8326ddf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3" "computed InChI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" "isotope=M + 0" "retention time=2.9167" "collision energy spread=15 eV" "scan number=286" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6122691966180895" "computed normalized entropy=0.5690602862648734" "computed mass accuracy=2.550916928998729" "computed mass error=8.087200000090888E-4" "SPLASH=splash10-0gb9-0906000000-0e3053a5105bc187081a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N(C)C" "computed InChI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1141" "retention time=8.559517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5581495587073054" "computed normalized entropy=0.34679781953387984" "computed mass accuracy=9.445533271836984" "computed mass error=-0.0018998159999910058" "SPLASH=splash10-0006-9100000000-ff0f822cf5c463c66ee8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)CNC(=O)C=1OC=CC1" "computed InChI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)" "isotope=M + 0" "collision energy spread=15 eV" "scan number=506" "retention time=3.941017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3866494812189079" "computed normalized entropy=0.5580288021432153" "computed mass accuracy=2.78696690533202" "computed mass error=4.682959999797731E-4" "SPLASH=splash10-014i-9000000000-d7ae66edc335cd47d0ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC4CCCC4O)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11?,12-,15+/m0/s1" "scan number=574" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.698367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.5497128198373558" "computed mass error=-8.927719999860528E-4" "SPLASH=splash10-014i-0090000000-2c476a8a426601e8d0f9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "computed InChI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.424867" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9373526396828329" "computed normalized entropy=0.5824099410366124" "computed mass accuracy=5.289337510826774" "computed mass error=0.0011483119999979863" "SPLASH=splash10-0aor-0970000000-b1fe082d00d2164c018a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C)CC(C)C" "computed InChI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" "isotope=M + 0" "scan number=205" "collision energy spread=15 eV" "retention time=2.131983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3478923115972939" "computed normalized entropy=0.1510877112232714" "computed mass accuracy=11.520401813191803" "computed mass error=0.001982660000010128" "SPLASH=splash10-001i-0900000000-62cd54195109661fa79a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C)C" "computed InChI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1" "isotope=M + 0" "retention time=4.761433" "collision energy spread=15 eV" "scan number=689" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=2.5593900252089035" "computed mass error=3.328519999854507E-4" "SPLASH=splash10-000i-9000000000-f747c686b81495308cfc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C(O)CC(N=C(O)C)C(=O)O" "computed InChI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=993" "retention time=7.3914" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=11.512179762736407" "computed mass error=0.00200361200000998" "SPLASH=splash10-004i-0900000000-7f8ca1d0dd5f77ffad96" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)CCC(N=C(O)C(N=C(O)C)CC(=O)O)C(=O)O" "computed InChI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" "isotope=M + 0" "scan number=1114" "collision energy spread=15 eV" "retention time=7.745867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.896828890785918" "computed normalized entropy=0.4312835310875979" "computed mass accuracy=8.213886127552513" "computed mass error=-0.0024894720000361303" "SPLASH=splash10-004i-2900000000-95ee3cc75a22efdf39c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CS" "computed InChI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" "isotope=M + 0" "retention time=5.045883" "collision energy spread=15 eV" "scan number=461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7842649131927297" "computed normalized entropy=0.4872911885160044" "computed mass accuracy=7.170854724143883" "computed mass error=0.0011618519999956334" "SPLASH=splash10-001i-9000000000-ed9a411f77ef3923163b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C1N=C(N=C(O)C)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.80465" "scan number=724" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2595398188828462" "computed normalized entropy=0.5252689027627754" "computed mass accuracy=1.3756242757240742" "computed mass error=3.9079999999103165E-4" "SPLASH=splash10-0a4i-0910000000-5129f34633a4aaf7350e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.33595" "scan number=968" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=1.0850456805381634" "computed mass error=2.3880000000531254E-4" "SPLASH=splash10-0a4i-9000000000-f38ecd220da0924d093c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"computed SMILES=O=C(O)CCC(N=C(O)C)C(=O)O" "computed InChI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=993" "retention time=7.3914" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0114042635521063" "computed normalized entropy=0.9206198346627552" "computed mass accuracy=2.3740375206171085" "computed mass error=-4.46451999977171E-4" "SPLASH=splash10-0fb9-0900000000-54faa7b7182f5cceca84" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CN=C(O)C" "computed InChI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)" "isotope=M + 0" "retention time=7.1056" "collision energy spread=15 eV" "scan number=1054" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=10.194344021225762" "computed mass error=0.0011829160000189631" "SPLASH=splash10-00di-9000000000-f8f07b135dc38dff29db" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.846153846153846"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CN=CN1" "computed InChI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" "isotope=M + 0" "scan number=1032" "collision energy spread=15 eV" "retention time=7.720867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8286647302298671" "computed normalized entropy=0.3455800341366894" "computed mass accuracy=1.3526221167576726" "computed mass error=-2.6521199998796874E-4" "SPLASH=splash10-03di-0900000000-9b6c4eb110f6f39e98e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=919" "retention time=6.807766" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.791759469228055" "computed normalized entropy=1.0" "computed mass accuracy=1.9937923448549744" "computed mass error=4.3880000001195185E-4" "SPLASH=splash10-0a4i-0990000000-1545ebb8c678fa08c11e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)C(N=C(O)C)CCSC" "computed InChI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "retention time=3.161617" "collision energy spread=15 eV" "scan number=354" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.47146936371955234" "computed normalized entropy=0.26313206198523725" "computed mass accuracy=1.253727228218645" "computed mass error=-2.3827600000458915E-4" "SPLASH=splash10-0002-9000000000-61b4fd78042a21a6e9f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1" "computed InChI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1180" "retention time=8.634967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.30773245442479485" "computed mass error=9.481199992933398E-5" "SPLASH=splash10-000i-9000000000-daca2340beefcf35f355" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" "isotope=M + 0" "scan number=266" "collision energy spread=15 eV" "retention time=2.5716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.135032201072188" "computed normalized entropy=0.6054492120610903" "computed mass accuracy=15.201096244619787" "computed mass error=0.003132724000010967" "SPLASH=splash10-08fv-8900000000-d30d11235bce0f9debc1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1" "isotope=M + 0" "retention time=2.845717" "collision energy spread=15 eV" "scan number=326" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6315496110784835" "computed normalized entropy=0.6024813020136859" "computed mass accuracy=3.4015194171000003" "computed mass error=8.336920000147074E-4" "SPLASH=splash10-0uxr-5790000000-09c20e1b8ffa283f077c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CN=C(O)OCC=1C=CC=CC1" "computed InChI=InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" "isotope=M + 0" "scan number=152" "collision energy spread=15 eV" "retention time=1.758283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.17946747231860344" "computed normalized entropy=0.11150941016865842" "computed mass accuracy=0.6336206524723658" "computed mass error=-1.3183200002231388E-4" "SPLASH=splash10-0udi-0900000000-856668ba2a91bd3ac536" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N=C(O)OCC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" "isotope=M + 0" "scan number=97" "retention time=1.193883" "collision energy spread=15 eV" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4286229029045208" "computed normalized entropy=0.5152667943301869" "computed mass accuracy=0.12148834586375892" "computed mass error=-3.208800001175405E-5" "SPLASH=splash10-0a4l-7900000000-e5954202bbc53670b033" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CN=C(O)C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.03395" "scan number=357" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8352298789932098" "computed normalized entropy=0.612614783769039" "computed mass accuracy=4.815992347572678" "computed mass error=9.827879999875222E-4" "SPLASH=splash10-0udi-1900000000-ec05389240402c1d5561" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CN=C(NC=1C=NC=CC1)NC(C)(C)CC" "computed InChI=InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)" "isotope=M + 0" "scan number=108" "collision energy spread=15 eV" "retention time=1.187233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.15156292827057" "computed normalized entropy=0.4802390418521836" "computed mass accuracy=2.956681489279018" "computed mass error=6.804559999693538E-4" "SPLASH=splash10-0006-9130000000-ed28515118fc60f134cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCN=C(O)C" "computed InChI=InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=1106" "retention time=7.671867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3245108721368422" "computed normalized entropy=0.8229648760626392" "computed mass accuracy=0.44694827450070784" "computed mass error=8.36279999987255E-5" "SPLASH=splash10-000b-0900000000-9052cbec39274c71c979" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=CO)CCSC" "computed InChI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" "isotope=M + 0" "scan number=469" "collision energy spread=15 eV" "retention time=4.024683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5571099751134382" "computed normalized entropy=0.31092899726851075" "computed mass accuracy=0.6350190982132115" "computed mass error=1.1178800002653588E-4" "SPLASH=splash10-0002-9000000000-571900d1ee6d8b7efd11" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(C1=CC(OC)=CC=C1N=CO)CCN=C(O)C" "computed InChI=InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)" "isotope=M + 0" "scan number=97" "collision energy spread=15 eV" "retention time=1.215067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.065252585565511" "computed normalized entropy=0.6338831773289505" "computed mass accuracy=15.465174350542481" "computed mass error=0.004069007999987662" "SPLASH=splash10-0f79-1920000000-d2628286a18a4634a145" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"