"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" "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=0.2276855963071581" "computed normalized entropy=0.14146901508167428" "computed mass accuracy=1.9628936278403042" "computed mass error=2.827879999927063E-4" "SPLASH=splash10-00di-9000000000-5f5bb96eebbced47a9cc" "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" "collision energy spread=15 eV" "scan number=329" "retention time=2.776083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7988272660889956" "computed normalized entropy=0.23486648272633062" "computed mass accuracy=0.8395874556347974" "computed mass error=1.327239999966423E-4" "SPLASH=splash10-00di-9000000000-480acbae3ecf333ebced" "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=1.1095" "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=1.0247727743980646" "computed normalized entropy=0.9327883776363327" "computed mass accuracy=5.681429234013884" "computed mass error=-8.525279999958002E-4" "SPLASH=splash10-0pb9-0900000000-d550021750fb8c0e72c8" "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" "collision energy spread=15 eV" "retention time=7.9679" "scan number=1071" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8018185525433373" "computed normalized entropy=0.7298466991620975" "computed mass accuracy=1.0506448451819943" "computed mass error=1.681680000160668E-4" "SPLASH=splash10-014i-0900000000-98cd13e99ccd52ce2369" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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)" "retention time=6.064683" "isotope=M + 0" "scan number=897" "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=0.13849917474761145" "computed normalized entropy=0.12606738171072104" "computed mass accuracy=4.144795827403452" "computed mass error=5.972799999938161E-4" "SPLASH=splash10-0006-0900000000-0ad33d0c3721e54228ee" "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" "collision energy spread=15 eV" "scan number=848" "retention time=5.859983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2432570807784613" "computed normalized entropy=0.6938749883175417" "computed mass accuracy=7.00406426916983" "computed mass error=0.0012473440000064784" "SPLASH=splash10-0udi-2900000000-1d3b8c0e34dcd851261c" "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" "collision energy spread=15 eV" "scan number=986" "retention time=6.781433" "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=0.1686088839287387" "computed mass error=3.272399999332265E-5" "SPLASH=splash10-004i-0900000000-1516645901175d9da09a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"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" "collision energy spread=15 eV" "retention time=6.6705" "scan number=928" "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=4.976200725559318" "computed mass error=6.473439999865604E-4" "SPLASH=splash10-001i-0900000000-b3c014cfaff1f1c44f7a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "scan number=801" "retention time=5.662017" "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=1.241658049806821" "computed normalized entropy=0.4216959694502923" "computed mass accuracy=4.839304007971241" "computed mass error=-7.359720000010839E-4" "SPLASH=splash10-03di-4900000000-04812fc094d05c0ad557" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=987" "retention time=7.335567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8759914184664657" "computed normalized entropy=0.45017053788004335" "computed mass accuracy=2.0512577657689848" "computed mass error=4.67800000023999E-4" "SPLASH=splash10-004i-0390000000-dce77f7585b0e5364559" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "retention time=5.268283" "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=0.22851615128229644" "computed normalized entropy=0.14198506790280002" "computed mass accuracy=3.2483126511584284" "computed mass error=0.0010073559999455028" "SPLASH=splash10-004i-0900000000-98f86a3ca6988447d5a8" "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" "scan number=220" "collision energy spread=15 eV" "retention time=1.793033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0950778621205006" "computed normalized entropy=0.9967828263127348" "computed mass accuracy=3.8250753851183052" "computed mass error=-0.0012781519999975899" "SPLASH=splash10-0yb9-9040000000-8712a43600d6bb359c78" "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=712" "retention time=4.433833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.36074131858373015" "computed normalized entropy=0.10317189716942314" "computed mass accuracy=1.61353810285526" "computed mass error=-6.666919999815946E-4" "SPLASH=splash10-03di-0000900000-411485b8e470e8a614c9" "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=94" "retention time=1.078967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6767166455905801" "computed normalized entropy=0.9762957486805441" "computed mass accuracy=8.373779001655095" "computed mass error=-0.0019183079999720576" "SPLASH=splash10-01b9-0900000000-f35f797484d025dc2013" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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" "scan number=753" "retention time=5.342383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3046903625085512" "computed normalized entropy=0.18931476645019507" "computed mass accuracy=1.4325714799959832" "computed mass error=-8.297039998979017E-4" "SPLASH=splash10-004i-0000090000-3391751c40bd9c654e49" "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" "retention time=1.32375" "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=1.1533504210162928" "computed normalized entropy=0.4496581648527102" "computed mass accuracy=6.901699589445071" "computed mass error=0.002182275999984995" "SPLASH=splash10-014i-0309000000-252c8cc892bf3a9ac862" "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=1.623683" "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=1.2043769479844297" "computed normalized entropy=0.5791828834060406" "computed mass accuracy=2.2989751980779047" "computed mass error=-0.0013019200000599085" "SPLASH=splash10-066r-0500490000-474eb85c1300a9b03938" "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=CN(OC)C=3C=CC=CC32" "computed InChI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "scan number=612" "retention time=4.669683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8403120737313916" "computed normalized entropy=0.3126536778654242" "computed mass accuracy=0.605989209764064" "computed mass error=2.8909599996040924E-4" "SPLASH=splash10-0002-9000300000-f2d15ff28f259633bbed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"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" "collision energy spread=15 eV" "retention time=0.9500333" "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=0.0325233529497208" "computed normalized entropy=0.04692128001364364" "computed mass accuracy=0.5345337404750359" "computed mass error=1.952879999862489E-4" "SPLASH=splash10-014i-0009000000-3d06cb58437a4559c379" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"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=1.771133" "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=0.43660950109219915" "computed normalized entropy=0.24367640221279474" "computed mass accuracy=3.366073595149973" "computed mass error=0.001000184000019999" "SPLASH=splash10-000i-0900000000-d10a3c551e0d2e400aeb" "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=3.981017" "scan number=471" "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=0.1909291116997831" "computed normalized entropy=0.11863092712350956" "computed mass accuracy=0.39008463854917114" "computed mass error=4.7600000002034903E-5" "SPLASH=splash10-004i-9000000000-f26f5b17bc09b569b93c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"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" "retention time=6.788033" "scan number=952" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2730283365896256" "computed normalized entropy=0.9182958340544894" "computed mass accuracy=4.3780906690127335" "computed mass error=7.838840000147229E-4" "SPLASH=splash10-005i-7900000000-6408d47fec2a343dd776" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=3.62195" "collision energy spread=15 eV" "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=0.22989685412966054" "computed normalized entropy=0.11814361225325293" "computed mass accuracy=4.0648077661079824" "computed mass error=-0.0016429640000410473" "SPLASH=splash10-0udi-0000900000-32ac7a51d23b25973df2" "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" "scan number=77" "collision energy spread=15 eV" "retention time=0.9455667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2782250231675416" "computed normalized entropy=0.5344583897650873" "computed mass accuracy=1.8573546597776964" "computed mass error=7.748280000328123E-4" "SPLASH=splash10-01bc-1764900000-fb41d4a88ebd9dccecfe" "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)" "scan number=809" "collision energy spread=15 eV" "isotope=M + 2" "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=1.5260293883147156" "computed normalized entropy=0.39420050367181125" "computed mass accuracy=167.55827664415926" "computed mass error=0.051284611999960816" "SPLASH=splash10-0a4i-0119000000-67638ef1f612916c8592" "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=1.105433" "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=1.3443387029851204" "computed normalized entropy=0.4287485832872917" "computed mass accuracy=0.9469405242855645" "computed mass error=-2.6521199998796874E-4" "SPLASH=splash10-0udi-0090000000-dee9ba0856e0496e6545" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"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=77" "collision energy spread=15 eV" "retention time=0.95485" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4143698410477445" "computed normalized entropy=0.5592070615036888" "computed mass accuracy=5.957892333341072" "computed mass error=0.0021396399999957794" "SPLASH=splash10-00di-3966000000-86c0b6c2a864b6ef60bb" "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=729" "collision energy spread=15 eV" "retention time=4.667583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2972629693765627" "computed normalized entropy=0.5904098209884785" "computed mass accuracy=0.5783350935259703" "computed mass error=-1.9091200005050268E-4" "SPLASH=splash10-000f-0900000000-4e766fec6081f0e1e986" "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" "scan number=901" "retention time=6.641783" "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=1.173489782327355" "computed mass error=-1.526560000115751E-4" "SPLASH=splash10-003r-0900000000-ca2f7f57d875f294ab66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"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=1.27085" "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=0.8084010696707777" "computed normalized entropy=0.5831381071316822" "computed mass accuracy=6.6062162563944336" "computed mass error=-0.0011827360000040699" "SPLASH=splash10-000f-9500000000-f60e6b8b20c1b43831b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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=1083" "retention time=7.338933" "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=2.178981719566348" "computed mass error=3.182320000121308E-4" "SPLASH=splash10-0ai0-9000000000-7ac9d506e912bfc85452" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "collision energy spread=15 eV" "retention time=1.1396" "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=1.5656550104130145" "computed normalized entropy=0.37789140682292593" "computed mass accuracy=18.72797685386392" "computed mass error=0.0058664320000048065" "SPLASH=splash10-0w2a-0093000000-a478f654ece825bf0867" "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-" "isotope=M + 0" "scan number=75" "collision energy spread=15 eV" "retention time=0.9735667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2660484743495213" "computed normalized entropy=0.38382681458012896" "computed mass accuracy=1.7623949729956772" "computed mass error=4.956719999995585E-4" "SPLASH=splash10-001i-0090000000-dff523343c96668d70d3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"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" "retention time=4.5785" "collision energy spread=15 eV" "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=1.7799853111301775" "computed normalized entropy=0.5600865832204289" "computed mass accuracy=2.8362475040993393" "computed mass error=-0.001262691999954768" "SPLASH=splash10-0uxs-0401900000-63b779d05ec27ebf5ae2" "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=672" "collision energy spread=15 eV" "retention time=4.334583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7036297685164756" "computed normalized entropy=0.559572085069074" "computed mass accuracy=4.514518427416718" "computed mass error=-0.0015175960000419764" "SPLASH=splash10-0006-0090000000-606be8589d656b749427" "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=121" "retention time=1.355833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1989508006647256" "computed normalized entropy=0.24831667242373714" "computed mass accuracy=3.381292998840919" "computed mass error=0.0011635320000209504" "SPLASH=splash10-0006-0900000000-e2e000eb881123569685" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C=C(C1)C" "computed InChI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3" "isotope=M + 0" "retention time=2.299667" "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=0.6901856760188042" "computed normalized entropy=0.9957274520849256" "computed mass accuracy=0.43476741448860795" "computed mass error=-5.3495999992492216E-5" "SPLASH=splash10-05fr-0900000000-7ef30ebc76b9afe97ddf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.0"
"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" "scan number=68" "collision energy spread=15 eV" "retention time=0.8931" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8905338887631413" "computed normalized entropy=0.6540798371691874" "computed mass accuracy=10.918320473132518" "computed mass error=-0.0053977960000111125" "SPLASH=splash10-0a4i-0910100000-fa2d5258b364ec23eecd" "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" "retention time=8.18885" "collision energy spread=15 eV" "scan number=1422" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1063095566848076" "computed normalized entropy=0.6174431198409905" "computed mass accuracy=207.75553457453736" "computed mass error=0.045307140000033996" "SPLASH=splash10-0udi-0900000000-5574580c9590aca73630" "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" "collision energy spread=15 eV" "scan number=1134" "retention time=8.424167" "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=3.8267925217009804" "computed mass error=-5.016240000088601E-4" "SPLASH=splash10-001i-0900000000-10da18da37a65c3afb75" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "collision energy spread=15 eV" "scan number=969" "retention time=7.0738" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6503560431407317" "computed normalized entropy=0.4040889295052946" "computed mass accuracy=3.673250310872761" "computed mass error=5.693919999885111E-4" "SPLASH=splash10-03di-2900000000-4cee7a203fa0774b1356" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "retention time=2.9338" "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=0.9145067207858327" "computed normalized entropy=0.4699634878978359" "computed mass accuracy=4.138851600594397" "computed mass error=7.119160000002012E-4" "SPLASH=splash10-00di-0900000000-90b46e05ce787184349f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "scan number=425" "retention time=3.0733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7394404913479401" "computed normalized entropy=0.3083706364227512" "computed mass accuracy=1.901847921602495" "computed mass error=-7.992320000198561E-4" "SPLASH=splash10-0229-0050900000-a34ee86cdf73c192cf8e" "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" "collision energy spread=15 eV" "retention time=9.898316" "scan number=1381" "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=246.60716535500262" "computed mass error=-0.032297228000032874" "SPLASH=splash10-0002-9000000000-b0e99c3347899af72897" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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" "scan number=100" "collision energy spread=15 eV" "retention time=1.123617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.235914676136452" "computed normalized entropy=0.29393698612753044" "computed mass accuracy=6.44526288610395" "computed mass error=0.0018826599999783866" "SPLASH=splash10-00di-0090000000-db2d023b7a54546f47b1" "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" "scan number=106" "retention time=1.276583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6683040832807254" "computed normalized entropy=0.2689453478414337" "computed mass accuracy=0.24813037428565204" "computed mass error=7.072799996876711E-5" "SPLASH=splash10-0006-1090000000-4f4ecb5374fc5c699631" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C(=CO)CC2(C)C(C1)CCC3C2CCC4(C)C3CCC4(O)C" "computed InChI=InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12+/t14-,15+,16-,17-,19-,20-,21-/m0/s1" "isotope=M + 0" "retention time=1.008233" "collision energy spread=15 eV" "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=0.0" "computed normalized entropy=NaN" "computed mass accuracy=13.19013898462262" "computed mass error=-0.00436888399997315" "SPLASH=splash10-001i-0009000000-9a599d216777432281ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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" "retention time=3.2137" "collision energy spread=15 eV" "scan number=444" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7556333306228321" "computed normalized entropy=0.687807098479588" "computed mass accuracy=0.4332166210047535" "computed mass error=9.837599998263613E-5" "SPLASH=splash10-0159-9800000000-2ef0e6c55db050f7ae6c" "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=75" "collision energy spread=15 eV" "retention time=1.028067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.35777902220680213" "computed normalized entropy=0.3256645004768256" "computed mass accuracy=3.099293165362532" "computed mass error=-4.681159999790907E-4" "SPLASH=splash10-0006-9000000000-b47c0af75d7db614046a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "scan number=214" "retention time=2.414317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.072680619471562" "computed normalized entropy=0.4316784373220127" "computed mass accuracy=3.1525112916245734" "computed mass error=-5.391159999987849E-4" "SPLASH=splash10-00di-1900000000-1dbab49b7183dd8f8a75" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "scan number=1155" "retention time=8.204667" "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=2.1562776854746906" "computed mass error=-7.355239999924379E-4" "SPLASH=splash10-004i-0900000000-14e25988a913be0a43cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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=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=1.2791251082358093" "computed normalized entropy=0.9226937251641804" "computed mass accuracy=2.9552070624083058" "computed mass error=-7.542639999940093E-4" "SPLASH=splash10-0pvi-0090000000-acbee7aeb8176477e39a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"computed SMILES=O=C(O)CCCCCCCC=CCCCCCC" "computed InChI=InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" "isotope=M + 0" "scan number=75" "collision energy spread=15 eV" "retention time=0.9735667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7978787334423433" "computed normalized entropy=0.7262605212705591" "computed mass accuracy=2.352914229148284" "computed mass error=5.957999999850472E-4" "SPLASH=splash10-0udi-0190000000-0da459034c49834f9377" "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" "retention time=3.140533" "collision energy spread=15 eV" "scan number=356" "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=7.9907733496337245" "computed mass error=-0.003182920000028844" "SPLASH=splash10-0a4i-0090000000-17674390272db6ddadc6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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" "scan number=174" "collision energy spread=15 eV" "retention time=1.898283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2347631105516161" "computed normalized entropy=0.5149362128357815" "computed mass accuracy=6.701328349362905" "computed mass error=0.0013679119999778777" "SPLASH=splash10-0udi-1390000000-f6114a7d67d1ae2b7d7b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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=402" "retention time=3.520217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.334602261167266" "computed normalized entropy=0.46174069391637446" "computed mass accuracy=5.028117539209822" "computed mass error=-0.0010966439999720023" "SPLASH=splash10-0002-2900000000-587ed4ff38f5e09b00cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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=120" "collision energy spread=15 eV" "retention time=1.434533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.04194096606908063" "computed normalized entropy=0.060508023757954915" "computed mass accuracy=4.726344648469282" "computed mass error=5.340760000080991E-4" "SPLASH=splash10-0006-9000000000-0609ee27edbb42f6634b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "collision energy spread=15 eV" "retention time=0.9822333" "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=2.1093604997187545" "computed normalized entropy=0.5217248953779712" "computed mass accuracy=0.6829098066334118" "computed mass error=-2.5205600002209394E-4" "SPLASH=splash10-014i-0479000000-3d2e81440c1593eb6636" "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" "retention time=2.727733" "scan number=356" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.351783994289646" "computed normalized entropy=0.9751060324573735" "computed mass accuracy=4.759426893413393" "computed mass error=-0.0015091800000277544" "SPLASH=splash10-001i-0090000000-a5e8213e2387a9d8445a" "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" "retention time=1.403067" "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=0.5053092948070164" "computed normalized entropy=0.15899960220362067" "computed mass accuracy=6.846540323624749" "computed mass error=0.0011985040000013214" "SPLASH=splash10-0006-9000000000-e54321e7143bbea66053" "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=1041" "collision energy spread=15 eV" "retention time=6.43565" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.506562497165768" "computed normalized entropy=0.5116636846019035" "computed mass accuracy=0.05291336898682578" "computed mass error=-1.3340000037942445E-5" "SPLASH=splash10-0udi-0960000000-14830e2b2fb073c92a29" "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" "collision energy spread=15 eV" "scan number=267" "retention time=2.734883" "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=2.0080686229104545" "computed mass error=-5.12232000005497E-4" "SPLASH=splash10-0a92-9990000000-76a3f83cc11b84df310f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=770" "collision energy spread=15 eV" "retention time=5.64125" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.105971589217505" "computed normalized entropy=0.3988949317820451" "computed mass accuracy=4.6787544777770185" "computed mass error=-0.0012309919999893282" "SPLASH=splash10-0002-0900000000-227d84712befea9ad089" "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" "collision energy spread=15 eV" "scan number=319" "retention time=2.779717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.10765320151492037" "computed normalized entropy=0.0979901668908442" "computed mass accuracy=4.075590131281429" "computed mass error=7.827879999808829E-4" "SPLASH=splash10-00di-9000000000-cf79bde1bb9abaae296a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "scan number=919" "retention time=6.514667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2742496638923189" "computed normalized entropy=0.9191768354759384" "computed mass accuracy=10.377229231517656" "computed mass error=-0.0017025920000151018" "SPLASH=splash10-0ufs-4900000000-bcbda7a45ff9c2763fd0" "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=6.7121" "collision energy spread=15 eV" "scan number=848" "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=2.200364968262526" "computed mass error=3.8066599998387574E-4" "SPLASH=splash10-004i-9000000000-7c65439b363b6d9d8116" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"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=8.1836" "scan number=1304" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9570473490152092" "computed normalized entropy=0.8711420388128689" "computed mass accuracy=15.73648121046094" "computed mass error=0.0023619639999878927" "SPLASH=splash10-000f-9000000000-36845e13dc4ac965df25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=1.39385" "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=0.8588893943243564" "computed normalized entropy=0.29715533719078485" "computed mass accuracy=2.035593632124583" "computed mass error=3.3188400001904483E-4" "SPLASH=splash10-014i-0900000000-112a8f1ae17441a6f748" "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" "retention time=1.4077" "collision energy spread=15 eV" "scan number=118" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.233973002708552" "computed normalized entropy=0.5258268811502643" "computed mass accuracy=17.769231698875544" "computed mass error=0.004852452000022822" "SPLASH=splash10-01b9-0910000000-19528c6959a53db7cc6c" "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=100" "collision energy spread=15 eV" "retention time=1.247667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.024162154722233" "computed normalized entropy=0.6455639893829009" "computed mass accuracy=4.6592101258985315" "computed mass error=0.0010671999999942727" "SPLASH=splash10-0fb9-1940000000-2ba076024acbe952d90c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "retention time=9.625983" "scan number=1380" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6893042108793128" "computed normalized entropy=0.9944557666994649" "computed mass accuracy=91.05955097918721" "computed mass error=-0.008829205999987266" "SPLASH=splash10-002b-9000000000-1b3114a846167a27fdde" "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" "collision energy spread=15 eV" "retention time=1.844033" "scan number=155" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6579828175074622" "computed normalized entropy=0.4088277108573481" "computed mass accuracy=21.011205724123265" "computed mass error=0.0034673279999708484" "SPLASH=splash10-00di-0900000000-9e9de7b1b9755cbc0c83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=1.676967" "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=2.0886902907208094" "computed normalized entropy=0.5339156461561287" "computed mass accuracy=4.595992716326527" "computed mass error=0.0011171359999764263" "SPLASH=splash10-0006-0590000000-dcd92ec348de6a09c6ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "retention time=1.052083" "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=2.267394513759538" "computed normalized entropy=0.6146567113302874" "computed mass accuracy=3.160548306885093" "computed mass error=-9.769160000132615E-4" "SPLASH=splash10-052r-0911000000-c7c47590b977cf933d65" "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=1130" "retention time=7.013" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.15239112143708047" "computed normalized entropy=0.13871237652168458" "computed mass accuracy=7.825228992852897" "computed mass error=-0.0019018640000183495" "SPLASH=splash10-0udi-0900000000-538c13075b6e85b35061" "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" "collision energy spread=15 eV" "retention time=1.81045" "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=0.9067150229536789" "computed normalized entropy=0.563373719451141" "computed mass accuracy=12.052289520938578" "computed mass error=0.0019171359999745619" "SPLASH=splash10-0002-9000000000-dfb66011d30ba6833f99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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=145" "collision energy spread=15 eV" "retention time=1.527167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.803521520077167" "computed normalized entropy=0.33509450107862654" "computed mass accuracy=2.1723372595179002" "computed mass error=5.303919999732898E-4" "SPLASH=splash10-0006-9010000000-6c866ebbd94afff0d01e" "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=100" "collision energy spread=15 eV" "retention time=1.117617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6291521412990777" "computed normalized entropy=0.39091420454210213" "computed mass accuracy=5.103994773588747" "computed mass error=0.0018125000000281943" "SPLASH=splash10-0a4i-1009000000-4db17b6126cc387fc5bf" "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" "scan number=89" "retention time=1.028617" "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=2.4416016064220094" "computed normalized entropy=0.5690769578207425" "computed mass accuracy=7.577258069888245" "computed mass error=-0.002500896000015018" "SPLASH=splash10-00l2-0930000000-b59c386e0c1cc830480a" "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" "scan number=124" "retention time=1.372683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3020670006302706" "computed normalized entropy=0.5798231089186257" "computed mass accuracy=2.7121201590618154" "computed mass error=0.0011395319999678577" "SPLASH=splash10-052f-1049000000-72d34386f339acf08617" "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=4.357992972579798" "computed mass error=-9.809280000183662E-4" "SPLASH=splash10-0a4i-9000000000-f0fe6c34318fb902732a" "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" "retention time=1.802683" "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=1.3890744506229928" "computed normalized entropy=0.5263525104342854" "computed mass accuracy=8.334588348347248" "computed mass error=-0.0035274919999892518" "SPLASH=splash10-0uk9-0209000000-585a5dc2d9720dff6eac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"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" "retention time=3.990367" "scan number=552" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0589478530065983" "computed normalized entropy=0.5910100497266106" "computed mass accuracy=10.148293253839892" "computed mass error=-0.0038781520000270575" "SPLASH=splash10-014i-0019000000-6ece6f0e8e4efd72e347" "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=8.168616" "collision energy spread=15 eV" "scan number=1325" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8765417868924663" "computed normalized entropy=0.9024258433235585" "computed mass accuracy=1.0171221492093916" "computed mass error=-2.3099200001297504E-4" "SPLASH=splash10-0b90-2900000000-84bcb537803c3e383c98" "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=1061" "collision energy spread=15 eV" "retention time=6.22625" "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=2.315341862511951" "computed mass error=-3.3801999998672727E-4" "SPLASH=splash10-0ufr-7900000000-bf816960d22d431f4fbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "collision energy spread=15 eV" "retention time=0.9742" "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=1.0743120436788836" "computed normalized entropy=0.2116798523144546" "computed mass accuracy=23.87331716074242" "computed mass error=0.005156731999989006" "SPLASH=splash10-0a4i-0920000000-e64037410eedd0d76339" "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" "retention time=1.356667" "collision energy spread=15 eV" "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=2.3313657619128407" "computed normalized entropy=0.5605749705349959" "computed mass accuracy=5.808625069988592" "computed mass error=0.0020518120000474482" "SPLASH=splash10-00ri-0196000000-ddb4bc43e57a7b9e5df8" "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" "collision energy spread=15 eV" "retention time=6.686517" "scan number=1037" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8993897554189545" "computed normalized entropy=0.40932991770432475" "computed mass accuracy=3.455464856665726" "computed mass error=8.398960000022271E-4" "SPLASH=splash10-0udi-1900000000-d6585f593360dd02f847" "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" "collision energy spread=15 eV" "retention time=5.770367" "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=1.5939277101314024" "computed normalized entropy=0.6647194847134716" "computed mass accuracy=9.985016019936461" "computed mass error=0.0017878959999961808" "SPLASH=splash10-0a4i-9000000000-5058d60edaabc608fc6c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"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" "retention time=0.9808667" "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=1.3272869277095996" "computed normalized entropy=0.5535216415688751" "computed mass accuracy=5.756037211807022" "computed mass error=-0.0014683719999766254" "SPLASH=splash10-052o-0090000000-1d563450763ba696c398" "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" "collision energy spread=15 eV" "scan number=273" "retention time=2.410267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5317685684870763" "computed normalized entropy=0.34759840201710546" "computed mass accuracy=6.551503690946926" "computed mass error=7.798720000096182E-4" "SPLASH=splash10-014i-7900000000-54575278c05734498e4f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=CC1O" "computed InChI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.127583" "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=0.7598777160482368" "computed normalized entropy=0.5481359063124116" "computed mass accuracy=10.9745970630057" "computed mass error=0.0011965679999974554" "SPLASH=splash10-0a4i-0900000000-9436577f8e1b93bef7a3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC1=CC=CC(O)=C1O" "computed InChI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" "isotope=M + 0" "retention time=1.418533" "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=1.4905404322464129" "computed normalized entropy=0.5504109309494131" "computed mass accuracy=3.8548161207496174" "computed mass error=4.8194800001510885E-4" "SPLASH=splash10-004i-3900000000-1942738b5f77db4e0d16" "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" "retention time=1.514467" "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=0.7024139700740847" "computed normalized entropy=0.5066845756385053" "computed mass accuracy=5.020713624854097" "computed mass error=-5.524000000036722E-4" "SPLASH=splash10-014i-9000000000-333f803e316ab1ab58be" "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=4.593616" "scan number=593" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0804091812261234" "computed normalized entropy=0.6029878450658318" "computed mass accuracy=2.503999722794307" "computed mass error=-0.0012647639999840976" "SPLASH=splash10-0pb9-0005090000-17e2347aaf9cc5011343" "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(O)C3" "computed InChI=InChI=1S/C15H10O7/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/h1-5,16-19,21H" "isotope=M + 0" "retention time=2.3783" "collision energy spread=15 eV" "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=2.2061250984012535" "computed normalized entropy=0.763266902388723" "computed mass accuracy=1.7384637514306205" "computed mass error=5.233400000292932E-4" "SPLASH=splash10-0002-0490000000-d689c1f1ad435bfb538b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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)" "scan number=157" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.759783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8913789923592199" "computed normalized entropy=0.2735888829434503" "computed mass accuracy=4.249722831706777" "computed mass error=6.121559999883175E-4" "SPLASH=splash10-0006-0900000000-bf7229d06b65bfb57332" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "retention time=2.183533" "scan number=258" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0895394376420195" "computed normalized entropy=0.36369719926588867" "computed mass accuracy=8.467321152474687" "computed mass error=-0.0029218599999580874" "SPLASH=splash10-0002-0509000000-658d466798c635432c07" "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" "retention time=9.175716" "collision energy spread=15 eV" "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=0.0" "computed normalized entropy=NaN" "computed mass accuracy=12.638131281108581" "computed mass error=-0.006358943999998701" "SPLASH=splash10-004i-0090000000-91b7ec72b1ece5877985" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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=7.01445" "collision energy spread=15 eV" "scan number=1129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6729912469086206" "computed normalized entropy=0.541238521357405" "computed mass accuracy=1.2481993212117468" "computed mass error=5.705759999727888E-4" "SPLASH=splash10-0a4i-0151900000-6ab1f7f8ab04ea0e9e6a" "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=1.4273" "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=1.151047212981603" "computed normalized entropy=0.3982350055272557" "computed mass accuracy=1.3152537441462786" "computed mass error=-5.461239999817735E-4" "SPLASH=splash10-014i-0300900000-d5d630a0541b8cccf1fb" "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" "scan number=652" "collision energy spread=15 eV" "retention time=4.8523" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6668458734785003" "computed normalized entropy=0.7586142493906026" "computed mass accuracy=1.6428595380040065" "computed mass error=5.144360000031156E-4" "SPLASH=splash10-03kc-0900000000-adced510313ab414e924" "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)" "scan number=389" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.01295" "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=16.72920918557814" "computed mass error=-0.007130536000033771" "SPLASH=splash10-001i-0190000000-6319b1c775f27bd8c8ce" "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" "collision energy spread=15 eV" "scan number=83" "retention time=1.009533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6964980426855358" "computed normalized entropy=0.3458517859473731" "computed mass accuracy=0.07009703049913585" "computed mass error=-3.163200000244615E-5" "SPLASH=splash10-004r-0908700000-c787b07a32429beca614" "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" "retention time=1.010233" "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=1.0650677523349457" "computed normalized entropy=0.5944256305751852" "computed mass accuracy=1.155954839861546" "computed mass error=3.458639999962543E-4" "SPLASH=splash10-0a4i-0090000000-d05c305f987a713dfaa0" "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=767" "collision energy spread=15 eV" "retention time=5.751867" "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=4.8206324647190275" "computed mass error=-0.0018083599999840771" "SPLASH=splash10-0a4i-0090000000-b67c5ed41e40bcdd04cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"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" "retention time=3.0214" "collision energy spread=15 eV" "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=0.22192254780940995" "computed normalized entropy=0.04246714616415206" "computed mass accuracy=6.189525081351638" "computed mass error=-0.005232804000002034" "SPLASH=splash10-0002-0000000090-0047c80c0b5249bc7baf" "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=173" "collision energy spread=15 eV" "retention time=1.748483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.25900058151300004" "computed normalized entropy=0.04330089379626493" "computed mass accuracy=2.8585524223923966" "computed mass error=0.0025025120000918832" "SPLASH=splash10-004i-0000000090-b9b2b670ddf93a7e8a95" "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" "scan number=104" "collision energy spread=15 eV" "retention time=1.178867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.23743576021348978" "computed normalized entropy=0.04644685590882899" "computed mass accuracy=4.186251452990827" "computed mass error=-0.00328345199989144" "SPLASH=splash10-001i-0000000900-bea3a6dc699ac558fd4a" "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=1.02935" "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=0.5859364976214949" "computed normalized entropy=0.3270173858067759" "computed mass accuracy=0.8259227468085825" "computed mass error=-1.9244000000639971E-4" "SPLASH=splash10-001i-0190000000-1614cef49b622de58dfd" "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" "scan number=97" "collision energy spread=15 eV" "retention time=1.156483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5336643208819927" "computed normalized entropy=0.9529192204516245" "computed mass accuracy=3.176179391564974" "computed mass error=-0.0022846360001267385" "SPLASH=splash10-0zfr-0000109000-49426c1f589c43323bb9" "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" "isotope=M + 0" "retention time=4.9044" "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=0.07757736677570735" "computed normalized entropy=0.07061396233766637" "computed mass accuracy=4.361676578814238" "computed mass error=-0.0011696079999978792" "SPLASH=splash10-014i-9000000000-22049f17861647b28821" "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" "scan number=83" "retention time=0.9639667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4825329571476304" "computed normalized entropy=0.47080090365564525" "computed mass accuracy=4.4846393225994525" "computed mass error=-0.0014039280000019971" "SPLASH=splash10-052r-0091000000-3ce7d8cd8b055e8c9e4f" "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=1.253383" "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=0.6818057874707972" "computed normalized entropy=0.3278792761445046" "computed mass accuracy=4.952222520462894" "computed mass error=0.0017635319999840249" "SPLASH=splash10-0a4i-1009000000-5c0c06a79377226bd232" "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" "collision energy spread=15 eV" "scan number=1029" "retention time=6.258533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3470522275748562" "computed normalized entropy=0.12007183042345652" "computed mass accuracy=6.252857501547789" "computed mass error=-0.0038088800000650735" "SPLASH=splash10-0a4i-0000009000-80a1781a4a51f2f0b641" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"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" "scan number=853" "collision energy spread=15 eV" "retention time=5.29135" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.59690219441245" "computed normalized entropy=0.32654155205338503" "computed mass accuracy=9.101820043258208" "computed mass error=-0.002167532000015626" "SPLASH=splash10-014i-0190000000-f9891c075f4dbfea54d3" "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" "retention time=4.483467" "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=1.5382151303683944" "computed normalized entropy=0.9557467973660512" "computed mass accuracy=8.49905506967342" "computed mass error=0.00242308399998592" "SPLASH=splash10-0079-6990000000-c38261c31c278990a368" "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" "collision energy spread=15 eV" "retention time=1.514467" "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=0.784583667957377" "computed normalized entropy=0.28972271918668335" "computed mass accuracy=3.5172293503962333" "computed mass error=4.8194800001510885E-4" "SPLASH=splash10-0006-9000000000-6b307da605cfe4f320e2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=2.8692" "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=0.6374307163137989" "computed normalized entropy=0.9196181333362173" "computed mass accuracy=2.0033581101224094" "computed mass error=2.465040000032559E-4" "SPLASH=splash10-05fr-0900000000-8830e8db8fe9e6fc2cff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"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" "retention time=4.595767" "scan number=722" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7045985196148739" "computed normalized entropy=0.45320601594753146" "computed mass accuracy=3.33764298867859" "computed mass error=-0.0013826640000047519" "SPLASH=splash10-01ot-0009300000-0e8deffc87f67e52714f" "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" "scan number=699" "collision energy spread=15 eV" "retention time=4.889717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.43129784381399416" "computed normalized entropy=0.26798041756186974" "computed mass accuracy=2.6592614717708685" "computed mass error=9.126120000360061E-4" "SPLASH=splash10-0006-0009000000-afb1710f63e9e7ad7788" "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=80" "retention time=1.088417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4127488452293382" "computed normalized entropy=0.4640297038788578" "computed mass accuracy=7.942272811592937" "computed mass error=0.001517263999971874" "SPLASH=splash10-004i-0900000000-fe8faa996570010b57ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=1.105433" "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=1.2617488933977037" "computed normalized entropy=0.9101594356760022" "computed mass accuracy=7.449459709966644" "computed mass error=-0.0017664359999685075" "SPLASH=splash10-000f-9560000000-9d9b88d1074bc4050252" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=1.295183" "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=0.5627848099835673" "computed normalized entropy=0.2346994951646871" "computed mass accuracy=0.4500762116152961" "computed mass error=-1.6255200000614423E-4" "SPLASH=splash10-03di-0009000000-54415d10f72fdfdbc407" "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=8.26785" "collision energy spread=15 eV" "scan number=1117" "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=12.331391068357508" "computed mass error=0.0012829160000222828" "SPLASH=splash10-05fr-9000000000-eff932ebf096703d2532" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1" "isotope=M + 0" "collision energy spread=15 eV" "retention time=6.358233" "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=2.017271620411929" "computed normalized entropy=0.4020648012514558" "computed mass accuracy=0.7975509748184644" "computed mass error=3.3819200001516947E-4" "SPLASH=splash10-00dj-8110900000-276a21cf0d37c707b0d7" "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" "collision energy spread=15 eV" "scan number=109" "retention time=1.309167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0348909215041315" "computed normalized entropy=0.6683777055772809" "computed mass accuracy=34.529761880850494" "computed mass error=0.007702516000023252" "SPLASH=splash10-08fv-0920000000-0245a1eb5420d786aae3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=OC=1C(OC)=CC(C=CCO)=CC1OC" "computed InChI=InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+" "retention time=0.9797333" "isotope=M + 0" "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=0.8723820824780735" "computed normalized entropy=0.3510723763214609" "computed mass accuracy=82.90704404285496" "computed mass error=-0.017332928000001857" "SPLASH=splash10-0a4i-0090000000-c6b65fd196e8f33c7ff5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"computed SMILES=BrC=1C=C2C(=CC1O)C(C=3C=CC=CC3)CN(C)CC2" "computed InChI=InChI=1S/C17H18BrNO/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" "scan number=422" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.0752" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.796311640173813" "computed normalized entropy=0.7248340915057598" "computed mass accuracy=11.81743150966917" "computed mass error=-0.003900296000040271" "SPLASH=splash10-001i-0019000000-172bf5fe6b451ad9bde6" "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=774" "retention time=4.696383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.757837858831004" "computed normalized entropy=0.38874835231199256" "computed mass accuracy=2.53585701833517" "computed mass error=-6.875000000263753E-4" "SPLASH=splash10-0fk9-0190000000-e49367e421a948a09148" "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" "scan number=1433" "collision energy spread=15 eV" "retention time=9.323033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7742489842815126" "computed normalized entropy=0.5585025850181276" "computed mass accuracy=0.7941746477458163" "computed mass error=2.0730999995066668E-4" "SPLASH=splash10-0002-9000000000-6b3086cffd98509b7c09" "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" "scan number=1004" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.352617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8344232615112582" "computed normalized entropy=0.5184563225861155" "computed mass accuracy=2.417996799161463" "computed mass error=4.378320000171243E-4" "SPLASH=splash10-0002-9200000000-9b9f891e480758a7d333" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "retention time=7.333734" "scan number=1038" "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=1.184568617872671" "computed mass error=-2.1210399998494722E-4" "SPLASH=splash10-0a4i-9000000000-63799d7e1d1ffec6d5c6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "scan number=174" "collision energy spread=15 eV" "retention time=1.666017" "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=5.241032556014012" "computed mass error=0.0011691359999872475" "SPLASH=splash10-0006-9000000000-b6b8d8a7acd0cee4a6be" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" "isotope=M + 0" "retention time=0.9690667" "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=0.1589088812411093" "computed normalized entropy=0.22925705491976162" "computed mass accuracy=4.044292031436349" "computed mass error=0.00114560800000163" "SPLASH=splash10-001i-0090000000-378d1593a38ebf1bda27" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=3.9285714285714284"
"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=4.132033" "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=0.19519536684189345" "computed normalized entropy=0.1776744797553069" "computed mass accuracy=10.534028496328547" "computed mass error=-0.0012326719999862235" "SPLASH=splash10-00di-9000000000-54d2bc56ccce90b13e2b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=8.038683" "scan number=1043" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4958063486306283" "computed normalized entropy=0.9730431290466734" "computed mass accuracy=5.087913711659076" "computed mass error=-0.0017355240000256345" "SPLASH=splash10-0040-0591000000-7087bb9a939bd10f818a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "scan number=240" "retention time=2.010467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5554404009336917" "computed normalized entropy=0.3001747151028752" "computed mass accuracy=3.3107045056054587" "computed mass error=-0.001314547999925253" "SPLASH=splash10-0002-0719000000-3c996e4eb4e864f1c38a" "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" "retention time=4.28645" "collision energy spread=15 eV" "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=0.37156475058232435" "computed normalized entropy=0.3382128112118486" "computed mass accuracy=9.084258250438523" "computed mass error=-0.002671912000039356" "SPLASH=splash10-001i-1090000000-069d53b35bcec0fafb78" "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=548" "retention time=4.213933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9134119636110121" "computed normalized entropy=0.3561130596804422" "computed mass accuracy=3.578747599576541" "computed mass error=-0.0018148279999650185" "SPLASH=splash10-0a4i-0003090000-b5d8d164a2db2d73fbc1" "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" "collision energy spread=15 eV" "scan number=101" "retention time=1.348317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.238943642185192" "computed normalized entropy=0.51543368653694" "computed mass accuracy=12.446611993070645" "computed mass error=0.0024525800000105846" "SPLASH=splash10-00xs-2900000000-04dcb8b0fdf48dd3c2c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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=89" "retention time=1.026933" "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=1.576973039560731" "computed normalized entropy=0.27631725451341377" "computed mass accuracy=2.1192588411028943" "computed mass error=-0.001700647999996363" "SPLASH=splash10-0udi-0000030090-2ba68ce54061e2f01fbc" "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=1.099017" "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=1.1596100008488726" "computed normalized entropy=0.4835949317734776" "computed mass accuracy=5.101632630341318" "computed mass error=-0.0019800880000389043" "SPLASH=splash10-03di-0091000000-03fb555438661632192e" "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" "collision energy spread=15 eV" "retention time=7.340583" "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=0.3130414185076239" "computed normalized entropy=0.2849425786845477" "computed mass accuracy=0.9024938008483757" "computed mass error=1.1191600000870494E-4" "SPLASH=splash10-004i-9000000000-8cecfdc67f415382b9ca" "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=791" "collision energy spread=15 eV" "retention time=5.830333" "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=1.5598737822561162" "computed mass error=8.022200000823432E-4" "SPLASH=splash10-03di-0030090000-4366a02ee69b6b2b9a47" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"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" "collision energy spread=15 eV" "scan number=428" "retention time=2.984217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1315414431373634" "computed normalized entropy=0.5814972719509666" "computed mass accuracy=6.277397211233576" "computed mass error=-0.0018843560000050275" "SPLASH=splash10-0ab9-0900000000-fd358011e5a48c0c0e86" "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" "retention time=1.2694" "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=1.531553559280556" "computed normalized entropy=0.32646343816925005" "computed mass accuracy=3.7024501988281053" "computed mass error=-0.0019001999999090913" "SPLASH=splash10-02t9-0020970000-d57efc887e10b3b94567" "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" "collision energy spread=15 eV" "retention time=4.584267" "scan number=697" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6199172310262198" "computed normalized entropy=0.9040930207692051" "computed mass accuracy=3.051098678231258" "computed mass error=-0.0011782799999764393" "SPLASH=splash10-0079-0019000000-d7e59834a3bdfe524c51" "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" "scan number=1087" "isotope=M + 0" "collision energy spread=15 eV" "retention time=7.336417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6923516926537423" "computed normalized entropy=0.8987290741637828" "computed mass accuracy=10.015846798419487" "computed mass error=0.001733691999987741" "SPLASH=splash10-0a4i-3900000000-8151e2f860ea5255c791" "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" "collision energy spread=15 eV" "retention time=1.531317" "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=1.7497214928481617" "computed normalized entropy=0.4623767998213263" "computed mass accuracy=4.7498719690674145" "computed mass error=8.50503999998864E-4" "SPLASH=splash10-03di-0900000000-79b56b5a5df0e1ce0102" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"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" "collision energy spread=15 eV" "scan number=1154" "retention time=8.19535" "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=5.20359088977179" "computed mass error=7.026440000004186E-4" "SPLASH=splash10-001i-0900000000-a46519a5a181944af357" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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=7.8842" "scan number=1074" "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=9.886912133635889" "computed mass error=-0.0011671479999932899" "SPLASH=splash10-00di-9000000000-7900385ffa0dce0df479" "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" "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=0.41278820999244004" "computed normalized entropy=0.25647973544263203" "computed mass accuracy=6.240351411963932" "computed mass error=0.0015044519999776185" "SPLASH=splash10-0006-9000000000-203fdb8f10bca4f9b3a2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "retention time=4.084967" "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=0.8220196272482381" "computed normalized entropy=0.5929618198722136" "computed mass accuracy=13.084126638515958" "computed mass error=-0.00489504000006491" "SPLASH=splash10-004i-0900000000-9f6b13cd976c1b492ed0" "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" "retention time=2.21955" "scan number=272" "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=0.16653801009259905" "computed normalized entropy=0.1515894295106598" "computed mass accuracy=10.451263131615818" "computed mass error=-0.003388612000037483" "SPLASH=splash10-00di-0009000000-1a82182d9a099333bd42" "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=90" "retention time=1.046183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3948423766372524" "computed normalized entropy=0.3480724741774462" "computed mass accuracy=14.142216829972362" "computed mass error=0.004485435999981746" "SPLASH=splash10-0006-0900000000-e6f47827767422d3d01e" "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" "collision energy spread=15 eV" "scan number=74" "retention time=1.0024" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9336039244889112" "computed normalized entropy=0.6734528760073132" "computed mass accuracy=2.627589380738857" "computed mass error=8.883679999485139E-4" "SPLASH=splash10-004i-9010000000-c1540dc4ebb82a00579f" "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" "retention time=5.47325" "collision energy spread=15 eV" "scan number=877" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5122505784627561" "computed normalized entropy=0.2331352851895446" "computed mass accuracy=1.1777435048645348" "computed mass error=-4.948360000298635E-4" "SPLASH=splash10-004i-0009000000-c883a274a52b4ab2f31a" "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=114" "collision energy spread=15 eV" "retention time=1.2908" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6154376011505818" "computed normalized entropy=0.5601954461083816" "computed mass accuracy=4.594107944345689" "computed mass error=-0.0011672760000180915" "SPLASH=splash10-03di-0090000000-d2256efc654283899048" "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=1.49065" "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=1.1158022440853392" "computed normalized entropy=0.3067424921611392" "computed mass accuracy=5.287850044659267" "computed mass error=-0.0018355000000269683" "SPLASH=splash10-03di-0190000000-9dcf76a292dfcfc355cf" "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" "retention time=1.256233" "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=2.4315018117732023" "computed normalized entropy=0.621545887741294" "computed mass accuracy=4.916686343280599" "computed mass error=0.0016033559999755198" "SPLASH=splash10-0ge9-0191000000-943d2007017e3061cb6c" "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" "collision energy spread=15 eV" "scan number=598" "retention time=4.640617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5722297714639133" "computed normalized entropy=0.3193675162830017" "computed mass accuracy=3.8334026772453185" "computed mass error=-0.001491663999956927" "SPLASH=splash10-004i-0090000000-ccb69d183752d405551f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=1.328317" "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=2.410784749300333" "computed normalized entropy=0.5398196033703029" "computed mass accuracy=3.662958301353625" "computed mass error=8.317559999966306E-4" "SPLASH=splash10-004u-0930000000-b4758efa1760888c7fc5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=1408" "collision energy spread=15 eV" "retention time=9.70775" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5664498593336774" "computed normalized entropy=0.3519550862803918" "computed mass accuracy=8.23148451159958" "computed mass error=-0.0034660459999713567" "SPLASH=splash10-00di-0000900000-449cb186d77f7f014daf" "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" "collision energy spread=15 eV" "retention time=8.568216" "scan number=970" "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=5.381078259586307" "computed mass error=-0.0018355240000005324" "SPLASH=splash10-0a4i-9000000000-ac06aabeaeab6b774cfd" "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" "scan number=146" "collision energy spread=15 eV" "retention time=1.509083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6775827076800847" "computed normalized entropy=0.4245708002751015" "computed mass accuracy=0.5961876196640861" "computed mass error=3.142840000691649E-4" "SPLASH=splash10-004i-0500290000-8a39af2519f95ddc72aa" "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=87" "retention time=1.004017" "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=1.2812662592577804" "computed normalized entropy=0.4276971846144811" "computed mass accuracy=4.31709079339665" "computed mass error=-0.0015409480000130316" "SPLASH=splash10-0a4i-0219000000-7469a70550edf2e54b2f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C=1C=CC=CC1)CO" "computed InChI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" "isotope=M + 0" "scan number=130" "collision energy spread=15 eV" "retention time=1.551133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.08979157352885253" "computed normalized entropy=0.12954185784369227" "computed mass accuracy=0.49571114750079165" "computed mass error=8.182000001966117E-5" "SPLASH=splash10-0udi-0900000000-24f613edf57eeb6f52e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"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=3.996817" "collision energy spread=15 eV" "scan number=610" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1190227636186825" "computed normalized entropy=0.4859854113637207" "computed mass accuracy=6.717022793727599" "computed mass error=-0.0019018799999912517" "SPLASH=splash10-00lr-0890000000-f99126b6146d80ccfabe" "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" "retention time=6.468333" "scan number=884" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2307116920250265" "computed normalized entropy=0.21000283212262918" "computed mass accuracy=5.408489209067055" "computed mass error=0.001098375999987411" "SPLASH=splash10-014i-0900000000-910ddf11ddc75af6e754" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=6.734667" "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=0.48834078747940446" "computed normalized entropy=0.25095752119720466" "computed mass accuracy=3.3075776050901995" "computed mass error=-0.0016742680000447763" "SPLASH=splash10-0a4i-0000090000-b192aea3ea7dd730858c" "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" "collision energy spread=15 eV" "scan number=1027" "retention time=7.047583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.629339280572648" "computed normalized entropy=0.9280414007962816" "computed mass accuracy=2.7810377905765074" "computed mass error=9.542600000145285E-4" "SPLASH=splash10-000f-0932000000-c51aa72fd45d7407d895" "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" "retention time=7.282583" "collision energy spread=15 eV" "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=1.4480228124018426" "computed normalized entropy=0.6288683170961478" "computed mass accuracy=4.3471944394671365" "computed mass error=7.827880000093046E-4" "SPLASH=splash10-014i-3900000000-2afe394404ef1a84a807" "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" "collision energy spread=15 eV" "retention time=3.0359" "scan number=434" "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=14.386330756512391" "computed mass error=-0.004115876000014396" "SPLASH=splash10-000i-0090000000-7cd670d72101b6cf2384" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"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" "retention time=2.423683" "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=0.5806628825148951" "computed normalized entropy=0.27923982034417666" "computed mass accuracy=3.5906193816592786" "computed mass error=3.986319999995658E-4" "SPLASH=splash10-0006-9100000000-ae731b8780c08f91f4fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=4.54155" "collision energy spread=15 eV" "scan number=708" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7636615463505284" "computed normalized entropy=0.2642087628569898" "computed mass accuracy=4.566819775373511" "computed mass error=-0.0017637880000052064" "SPLASH=splash10-000i-0019000000-748d08a249782b807584" "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" "collision energy spread=15 eV" "retention time=9.560766" "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=0.6775472107273658" "computed normalized entropy=0.42098375183833536" "computed mass accuracy=9.064423048858698" "computed mass error=-0.0054936639999141335" "SPLASH=splash10-0a4i-0001009000-2e42939017898afc1030" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.545454545454546"
"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" "collision energy spread=15 eV" "retention time=9.7055" "scan number=1355" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.25493936019390256" "computed normalized entropy=0.15840273068274777" "computed mass accuracy=6.627037894196212" "computed mass error=-0.003744567999888204" "SPLASH=splash10-00di-0009000000-05c71a2a8c235ae852dc" "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" "collision energy spread=15 eV" "retention time=9.92665" "scan number=1423" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6643250198951727" "computed normalized entropy=0.3707668530873646" "computed mass accuracy=1.3973875447139352" "computed mass error=-8.0912399994304E-4" "SPLASH=splash10-004i-0000090000-1cdeb28950f03fda28ea" "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=9.560667" "collision energy spread=15 eV" "scan number=1372" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7946223753439745" "computed normalized entropy=0.863030933725708" "computed mass accuracy=9.559421088461972" "computed mass error=-0.005793663999952514" "SPLASH=splash10-0w30-0009500000-148e425643571cbb3bb9" "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=1503" "collision energy spread=15 eV" "retention time=9.553516" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.30370874529875436" "computed normalized entropy=0.14605303357237406" "computed mass accuracy=3.619476956531564" "computed mass error=-0.0021936639999466934" "SPLASH=splash10-0a4i-0000009000-5c5d3c77d046965cffa9" "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" "collision energy spread=15 eV" "retention time=4.722633" "scan number=638" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9631429511568139" "computed normalized entropy=0.5375403159285468" "computed mass accuracy=5.512532522429624" "computed mass error=0.0013398960000188254" "SPLASH=splash10-0006-9500000000-c37667e291a90eef7725" "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+" "scan number=413" "isotope=M + 0" "collision energy spread=15 eV" "retention time=3.640533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5893081915216387" "computed normalized entropy=0.2371550623730334" "computed mass accuracy=4.024020123376016" "computed mass error=-5.514320000088446E-4" "SPLASH=splash10-0006-9000000000-60d87e95f7620dec8ba3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "scan number=78" "retention time=0.96495" "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=0.015388521004613367" "computed mass error=-4.327999988618103E-6" "SPLASH=splash10-001i-0090000000-da9002214663921b23ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.375"
"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=1100" "collision energy spread=15 eV" "retention time=6.553184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9313358294999226" "computed normalized entropy=0.8477384051738736" "computed mass accuracy=3.7974154724751994" "computed mass error=-0.001227120000010018" "SPLASH=splash10-016r-0910000000-01375a23cf811e488a21" "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" "collision energy spread=15 eV" "scan number=83" "retention time=1.009533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.939949192358523" "computed normalized entropy=0.39982215419888445" "computed mass accuracy=2.3551312908296476" "computed mass error=-7.373079999979382E-4" "SPLASH=splash10-03di-0449000000-2f2eb1593f52a9e8f605" "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=187" "collision energy spread=15 eV" "retention time=1.813033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.002510169455305" "computed normalized entropy=0.3835964896943131" "computed mass accuracy=4.292287351665944" "computed mass error=-0.0018637880000369478" "SPLASH=splash10-001i-0307900000-271d98ce2afba5580adc" "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" "collision energy spread=15 eV" "scan number=101" "retention time=1.348317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1077805107048886" "computed normalized entropy=0.36978621904375714" "computed mass accuracy=4.294076056637824" "computed mass error=7.172639999737385E-4" "SPLASH=splash10-0pb9-0900000000-2222fb18b6cb10ced3fb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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=1.041517" "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=0.2575949289122933" "computed normalized entropy=0.234473008876121" "computed mass accuracy=1.5352458914324534" "computed mass error=2.3188400001572518E-4" "SPLASH=splash10-000i-0900000000-977966a1ad440e1e0421" "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" "retention time=1.8157" "collision energy spread=15 eV" "scan number=177" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0266408059938883" "computed normalized entropy=0.22014671689185294" "computed mass accuracy=6.7701894460002245" "computed mass error=-0.003298503999985769" "SPLASH=splash10-000i-0000900000-abde7d155f12b56c1729" "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=629" "retention time=4.028316" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8277404816911225" "computed normalized entropy=0.6323548092725252" "computed mass accuracy=2.390108021529918" "computed mass error=-0.001967991999890728" "SPLASH=splash10-00e9-0010001980-acae0111613f54c17472" "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" "collision energy spread=15 eV" "scan number=879" "retention time=5.462817" "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=5.014758789569826" "computed mass error=-0.0037730999999894266" "SPLASH=splash10-0udi-0000000900-689ff638cbdeb47be992" "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=5.1149" "collision energy spread=15 eV" "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=1.1786732281057912" "computed normalized entropy=0.446626609766612" "computed mass accuracy=2.0200534680617444" "computed mass error=-8.708399999477479E-4" "SPLASH=splash10-03e9-0019600000-d181dddc6466a844cf34" "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" "isotope=M + 0" "collision energy spread=15 eV" "retention time=1.021017" "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=1.0960673284468552" "computed normalized entropy=0.9976834773764092" "computed mass accuracy=22.030237854156262" "computed mass error=-0.00766872800005558" "SPLASH=splash10-0ikf-0094000000-e4b4765d05aa953ac516" "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=1125" "collision energy spread=15 eV" "retention time=8.40665" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5053105739460712" "computed normalized entropy=0.7290090591407528" "computed mass accuracy=1.8693638654363793" "computed mass error=3.70232000022952E-4" "SPLASH=splash10-03di-2900000000-5d1ea13cfa876a8616ba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.583333333333334"
"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" "collision energy spread=15 eV" "scan number=1057" "retention time=7.029333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4940258135457878" "computed normalized entropy=0.21455268474070038" "computed mass accuracy=1.0884447947273674" "computed mass error=-3.081039999983659E-4" "SPLASH=splash10-0udi-0900000000-f9554739782fba8b0d07" "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=6.78585" "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=1.0368263468339387" "computed normalized entropy=0.9437600120884534" "computed mass accuracy=0.678638407046223" "computed mass error=1.0251599999833161E-4" "SPLASH=splash10-006x-9000000000-7516460c1b725c073521" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"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" "collision energy spread=15 eV" "scan number=83" "retention time=1.006167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.375131034117282" "computed normalized entropy=0.19277921660432162" "computed mass accuracy=9.63220585576936" "computed mass error=-0.005530776000000515" "SPLASH=splash10-00di-0000090000-a3f2f95dad28384b23ac" "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" "scan number=95" "collision energy spread=15 eV" "retention time=1.190817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2950217845133087" "computed normalized entropy=0.5624208149586319" "computed mass accuracy=1.9747681412738527" "computed mass error=5.27379999994082E-4" "SPLASH=splash10-014i-0390000000-6928713f75d811320032" "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" "collision energy spread=15 eV" "retention time=1.11565" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.061397691675244" "computed normalized entropy=0.3433785551932715" "computed mass accuracy=6.6878642555875905" "computed mass error=-0.002147931999957109" "SPLASH=splash10-00di-0039000000-317f3949e2ac7075f30c" "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" "collision energy spread=15 eV" "retention time=1.241183" "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=1.330013842689523" "computed normalized entropy=0.8263840639108726" "computed mass accuracy=2.436137042494186" "computed mass error=-5.726240000001326E-4" "SPLASH=splash10-0006-9310000000-fa8edb3184bfe2e8e7b8" "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" "scan number=726" "isotope=M + 0" "collision energy spread=15 eV" "retention time=4.647233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5732341938770578" "computed normalized entropy=0.38582949035291164" "computed mass accuracy=13.981767039210515" "computed mass error=-0.004000911999980872" "SPLASH=splash10-000i-0090000000-a6ec7d49dcb551ff37a0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"