"SMILES=CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6" "cas=476-32-4" "chemspider=171216" "pubchem cid=197810" "InChI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1" "computed SMILES=OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14" "accession=SMI00001" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/examples.shtml" "comment=CASMI2012 Example 1" "exact mass=353.126323" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile, 20 min" "retention time=319.5 sec" "computed spectral entropy=2.3306114256555763" "computed normalized entropy=0.6020383387709932" "computed mass accuracy=2.5450556216276627" "computed mass error=9.012920000373015E-4" "SPLASH=splash10-0zfr-0029000000-56cd613ed65d5ccc0fc2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N" "pubchem cid=6032" "chemspider=5810" "InChI=InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" "computed SMILES=OCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2N)C(O)C(N)C1O" "accession=SMI00011" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 1" "exact mass=484.238" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=22 sec" "computed spectral entropy=2.0404078690066387" "computed normalized entropy=0.6929699964725609" "computed mass accuracy=0.6882543868858682" "computed mass error=-3.3397199996443305E-4" "SPLASH=splash10-0229-0829000000-78bb959489d1e9f9158e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N" "pubchem cid=6032" "chemspider=5810" "InChI=InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" "computed SMILES=OCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2N)C(O)C(N)C1O" "accession=SMI00012" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 1" "exact mass=484.238" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=22 sec" "computed spectral entropy=2.01613533225305" "computed normalized entropy=0.711607312058829" "computed mass accuracy=0.6882543868858682" "computed mass error=-3.3397199996443305E-4" "SPLASH=splash10-03di-0910000000-320fee58379d18150c61" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N" "pubchem cid=6032" "chemspider=5810" "InChI=InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" "computed SMILES=OCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2N)C(O)C(N)C1O" "accession=SMI00013" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 1" "exact mass=484.238" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=22 sec" "computed spectral entropy=2.3602441596803074" "computed normalized entropy=0.8512781361144796" "computed mass accuracy=0.6882543868858682" "computed mass error=-3.3397199996443305E-4" "SPLASH=splash10-03di-0900000000-bf025fb5432b884933e0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O" "pubchem cid=5280665" "chemspider=4444262" "InChI=InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1" "computed SMILES=O=C(OC1OC(CO)C(O)C(O)C1OC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)C=CC3=CC(OC)=C(O)C(OC)=C3" "accession=SMI00021" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 2" "exact mass=592.179" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=445 sec" "computed spectral entropy=1.876142134550503" "computed normalized entropy=0.5157656897099102" "computed mass accuracy=69.46784999660619" "computed mass error=0.04107029600004353" "SPLASH=splash10-01b9-0097000000-d02b5fcb928aa0476344" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" "pubchem cid=46173875" "chemspider=30791700" "InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1" "computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCCCSC" "computed InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1" "accession=SMI00031" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 3" "exact mass=449.085" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=244 sec (MSMS)" "computed spectral entropy=0.8980830980003128" "computed normalized entropy=0.43188667726374946" "computed mass accuracy=2.4961011115489717" "computed mass error=-0.0011184440000988616" "SPLASH=splash10-0002-0000900000-9882a92ba1e922dd23f3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" "pubchem cid=46173875" "chemspider=30791700" "InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1" "computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCCCSC" "computed InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1" "accession=SMI00032" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 3" "exact mass=449.085" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=244 sec (MSMS)" "computed spectral entropy=1.988044848805416" "computed normalized entropy=0.8290790975559769" "computed mass accuracy=2.496101111422111" "computed mass error=-0.0011184440000420182" "SPLASH=splash10-0002-6030900000-5a11833c61b3043f21a6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" "pubchem cid=46173875" "chemspider=30791700" "InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1" "computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCCCSC" "computed InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1" "accession=SMI00033" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 3" "exact mass=449.085" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=244 sec (MSMS)" "computed spectral entropy=1.103917788259114" "computed normalized entropy=0.7963083593352683" "computed mass accuracy=2.496101111422111" "computed mass error=-0.0011184440000420182" "SPLASH=splash10-0002-9010000000-1159ee446342c35cb732" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" "pubchem cid=46173875" "chemspider=30791700" "InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1" "computed SMILES=O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCCCSC" "computed InChI=InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1" "accession=SMI00034" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 3" "exact mass=449.085" "ionization=ESI" "resolution=12000" "column=Waters Acquity" "flow gradient=water/acetonitrile" "retention time=244 sec (MSMS)" "computed spectral entropy=0.6889715468924748" "computed normalized entropy=0.9939758340153713" "computed mass accuracy=2.4961011112952494" "computed mass error=-0.0011184439999851747" "SPLASH=splash10-0002-9000000000-6d959666c6ee89dee2ab" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.333333333333334"
"SMILES=C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N" "pubchem cid=6710" "chemspider=6454" "InChI=InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(N)=CC=CC13" "accession=SMI00101" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 10" "exact mass=223.063" "ionization=APCI" "resolution=15000" "retention time=27.02 min" "computed spectral entropy=1.2159231967185242" "computed normalized entropy=0.5533904951093507" "computed mass accuracy=6.2277839266525366" "computed mass error=0.0013954720000128873" "SPLASH=splash10-00di-0190000000-75405b75d74684342a9c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.583333333333334"
"SMILES=C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO" "pubchem cid=104977" "chemspider=94729" "InChI=InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2" "computed SMILES=OCC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34" "accession=SMI00111" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 11" "exact mass=232.089" "ionization=APCI" "resolution=15000" "retention time=29.79 min" "computed spectral entropy=0.6563665175565991" "computed normalized entropy=0.9469367198844644" "SPLASH=splash10-014i-0090000000-0bb3525ed97469410bab" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=3.846153846153846"
"SMILES=C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO" "pubchem cid=104977" "chemspider=94729" "InChI=InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2" "computed SMILES=OCC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34" "accession=SMI00112" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 11" "exact mass=232.089" "ionization=APCI" "resolution=15000" "retention time=29.79 min" "computed spectral entropy=0.2264935950747427" "computed normalized entropy=0.3267611864074443" "computed mass accuracy=6.66004846803831" "computed mass error=-0.0015390039999942928" "SPLASH=splash10-0udi-0090000000-8badf8904349f545e017" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=3.9285714285714284"
"SMILES=CC1=CC(=C(C=C1)N=NC(C(=O)C)C(=O)NC2=CC=CC=C2)[N+](=O)[O-]" "pubchem cid=221491" "chemspider=21159660" "InChI=InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)" "computed SMILES=O=C(C)C(N=NC1=CC=C(C=C1N(=O)=O)C)C(O)=NC=2C=CC=CC2" "accession=SMI00121" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 12" "exact mass=340.117" "ionization=APCI" "resolution=15000" "retention time=46.89 min" "computed spectral entropy=1.5290041934921652" "computed normalized entropy=0.6376442753097387" "computed mass accuracy=4.599496960038038" "computed mass error=0.0015690079999899353" "SPLASH=splash10-0002-0690000000-ab49bf2e0a424a3e1e0e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=C1=CC=C(C=C1)CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3" "pubchem cid=76293" "chemspider=68772" "InChI=InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2" "computed SMILES=O=P(C=1C=CC=CC1)(C=2C=CC=CC2)CC=3C=CC=CC3" "accession=SMI00131" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 13" "exact mass=292.102" "ionization=APCI" "resolution=15000" "flow gradient=DIRECT INJECTION" "retention time=0.58-0.89 min" "computed spectral entropy=1.4134503381263792" "computed normalized entropy=0.679725931119252" "computed mass accuracy=3.4874483982669053" "computed mass error=0.0010222060000160127" "SPLASH=splash10-0udl-5190000000-b1bb8db8b4ab44c0751c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=C1=CC=C(C=C1)CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3" "pubchem cid=76293" "chemspider=68772" "InChI=InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2" "computed SMILES=O=P(C=1C=CC=CC1)(C=2C=CC=CC2)CC=3C=CC=CC3" "accession=SMI00132" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 13" "exact mass=292.102" "ionization=APCI" "resolution=15000" "flow gradient=DIRECT INJECTION" "retention time=0.58-0.89 min" "computed spectral entropy=0.9769227553864824" "computed normalized entropy=0.46980053817588674" "computed mass accuracy=3.4874483984608373" "computed mass error=0.0010222060000728561" "SPLASH=splash10-0006-3090000000-8aaa4f7a220a160829c9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=C1=CC=C(C=C1)CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3" "pubchem cid=76293" "chemspider=68772" "InChI=InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2" "computed SMILES=O=P(C=1C=CC=CC1)(C=2C=CC=CC2)CC=3C=CC=CC3" "accession=SMI00133" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 13" "exact mass=292.102" "ionization=APCI" "resolution=15000" "flow gradient=DIRECT INJECTION" "retention time=0.58-0.89 min" "computed spectral entropy=0.5182474513406766" "computed normalized entropy=0.32200524626444493" "computed mass accuracy=3.4874483982669053" "computed mass error=0.0010222060000160127" "SPLASH=splash10-0006-9010000000-db09a97502ccbb4ffc13" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3" "pubchem cid=98617" "chemspider=89061" "InChI=InChI=1S/C12H9N/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8,13H" "computed SMILES=C=1C=CC2=C(C1)C=CC=3C=CNC32" "accession=SMI00141" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 14" "exact mass=167.073" "ionization=APCI" "resolution=30000" "retention time=22.62 min" "computed spectral entropy=1.660594934550683" "computed normalized entropy=0.7211872167518532" "computed mass accuracy=0.295032168434029" "computed mass error=4.929190947677853E-5" "SPLASH=splash10-014l-0900000000-8d1ae42b510442c4e57a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.642857142857143"
"SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3" "pubchem cid=98617" "chemspider=89061" "InChI=InChI=1S/C12H9N/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8,13H" "computed SMILES=C=1C=CC2=C(C1)C=CC=3C=CNC32" "accession=SMI00142" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 14" "exact mass=167.073" "ionization=APCI" "resolution=30000" "retention time=22.62 min" "computed spectral entropy=1.7235318615446247" "computed normalized entropy=0.6936002451809076" "computed mass accuracy=0.295032168434029" "computed mass error=4.929190947677853E-5" "SPLASH=splash10-014r-0900000000-31a6ad669b81c181755a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.642857142857143"
"SMILES=CC1=CC2=C(C=C1)N(C(=O)C2=O)C(C)C" "pubchem cid=2145522" "chemspider=1606080" "InChI=InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3" "computed SMILES=O=C1C(=O)N(C2=CC=C(C=C12)C)C(C)C" "accession=SMI00151" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 15" "exact mass=203.095" "ionization=APCI" "resolution=30000" "retention time=13.08 min" "computed spectral entropy=2.0498518008580247" "computed normalized entropy=0.7092000519511251" "computed mass accuracy=4.432393765776701" "computed mass error=-9.046559999887904E-4" "SPLASH=splash10-03di-1900000000-a03a1f21d3f4906c72a3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=CC1=CC2=C(C=C1)N(C(=O)C2=O)C(C)C" "pubchem cid=2145522" "chemspider=1606080" "InChI=InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3" "computed SMILES=O=C1C(=O)N(C2=CC=C(C=C12)C)C(C)C" "accession=SMI00152" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 15" "exact mass=203.095" "ionization=APCI" "resolution=30000" "retention time=13.08 min" "computed spectral entropy=2.429336719617552" "computed normalized entropy=0.8404928234511295" "computed mass accuracy=4.432393765776701" "computed mass error=-9.046559999887904E-4" "SPLASH=splash10-05pc-9700000000-0866461fd976f46f8542" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=CCCN1C(=O)C=CC(=N1)C(=O)OC(C)C(=O)NC2=CC=C(C=C2)OC" "pubchem cid=18091616" "chemspider=16896706" "InChI=InChI=1S/C18H21N3O5/c1-4-11-21-16(22)10-9-15(20-21)18(24)26-12(2)17(23)19-13-5-7-14(25-3)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,23)" "computed SMILES=O=C(OC(C(=O)NC1=CC=C(OC)C=C1)C)C2=NN(C(=O)C=C2)CCC" "accession=SMI00161" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 16" "exact mass=359.1481" "ionization=APCI" "resolution=60000" "flow gradient=DIRECT INJECTION" "retention time=1.24 min" "computed spectral entropy=0.7884989477458529" "computed normalized entropy=0.7177226723922602" "SPLASH=splash10-00di-0900000000-7a54e5e74adb525a2016" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=2.8125"
"SMILES=CCCN1C(=O)C=CC(=N1)C(=O)OC(C)C(=O)NC2=CC=C(C=C2)OC" "pubchem cid=18091616" "chemspider=16896706" "InChI=InChI=1S/C18H21N3O5/c1-4-11-21-16(22)10-9-15(20-21)18(24)26-12(2)17(23)19-13-5-7-14(25-3)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,23)" "computed SMILES=O=C(OC(C(=O)NC1=CC=C(OC)C=C1)C)C2=NN(C(=O)C=C2)CCC" "accession=SMI00162" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 16" "exact mass=359.1481" "ionization=APCI" "resolution=60000" "flow gradient=DIRECT INJECTION" "retention time=1.24 min" "computed spectral entropy=1.5942530489953495" "computed normalized entropy=0.8192839991966311" "SPLASH=splash10-01ox-1900000000-778e0eede408a1e9237f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=2.8125"
"SMILES=CCCN1C(=O)C=CC(=N1)C(=O)OC(C)C(=O)NC2=CC=C(C=C2)OC" "pubchem cid=18091616" "chemspider=16896706" "InChI=InChI=1S/C18H21N3O5/c1-4-11-21-16(22)10-9-15(20-21)18(24)26-12(2)17(23)19-13-5-7-14(25-3)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,23)" "computed SMILES=O=C(OC(C(=O)NC1=CC=C(OC)C=C1)C)C2=NN(C(=O)C=C2)CCC" "accession=SMI00163" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 16" "exact mass=359.1481" "ionization=APCI" "resolution=60000" "flow gradient=DIRECT INJECTION" "retention time=1.55 min" "computed spectral entropy=0.7926405641359925" "computed normalized entropy=0.7214925340922058" "SPLASH=splash10-00di-3900000000-0140e772bde490d48fba" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=2.8125"
"SMILES=CCCN1C(=O)C=CC(=N1)C(=O)OC(C)C(=O)NC2=CC=C(C=C2)OC" "pubchem cid=18091616" "chemspider=16896706" "InChI=InChI=1S/C18H21N3O5/c1-4-11-21-16(22)10-9-15(20-21)18(24)26-12(2)17(23)19-13-5-7-14(25-3)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,23)" "computed SMILES=O=C(OC(C(=O)NC1=CC=C(OC)C=C1)C)C2=NN(C(=O)C=C2)CCC" "accession=SMI00164" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 16" "exact mass=359.1481" "ionization=APCI" "resolution=60000" "flow gradient=DIRECT INJECTION" "retention time=1.55 min" "computed spectral entropy=1.0507974646411231" "computed normalized entropy=0.9564770715563773" "SPLASH=splash10-006x-9300000000-fcd9df6885352ae66561" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=2.8125"
"SMILES=C1=CC=C(C=C1)NN=CC2=CC=CC=C2N" "pubchem cid=68380" "chemspider=61666" "InChI=InChI=1S/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2" "computed SMILES=N(=CC=1C=CC=CC1N)NC=2C=CC=CC2" "computed InChI=InChI=1S/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2/b15-10+" "accession=SMI00171" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 17" "exact mass=211.111" "ionization=APCI" "resolution=Low (ion trap)" "retention time=9.06 min" "computed spectral entropy=1.6000598442232878" "computed normalized entropy=0.8222681016387492" "computed mass accuracy=3.661077037048944" "computed mass error=7.76584000021785E-4" "SPLASH=splash10-000b-1900000000-26556f97071eda338d9f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=C1=CC=C(C=C1)NN=CC2=CC=CC=C2N" "pubchem cid=68380" "chemspider=61666" "InChI=InChI=1S/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2" "computed SMILES=N(=CC=1C=CC=CC1N)NC=2C=CC=CC2" "computed InChI=InChI=1S/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2/b15-10+" "accession=SMI00172" "date=2012.08.31 (Created 2012.08.31)" "author=S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland" "license=CC BY" "copyright=CASMI2012" "publication=Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517â€“38. DOI:10.3390/metabo3030517" "comment=http://casmi-contest.org/challenges-cat1-2.shtml" "comment=CASMI2012 LC Challenge 17" "exact mass=211.111" "ionization=APCI" "resolution=7500" "retention time=9.06 min" "computed spectral entropy=2.3717567711090246" "computed normalized entropy=0.8055037947434251" "computed mass accuracy=3.661077037048944" "computed mass error=7.76584000021785E-4" "SPLASH=splash10-00kf-9600000000-de49cfbce5a3c9b5ddf2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.615384615384616"
"SMILES=N1C=CN=N1" "cas=288-35-7" "chebi=35565" "pubchem cid=67516" "chemspider=60839" "InChI=InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)" "computed SMILES=N1=NNC=C1" "accession=SM800003" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8000" "exact mass=69.0327" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.582 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.3841233582117876" "computed mass error=2.6904000009153606E-5" "SPLASH=splash10-00di-9000000000-b5ce3367b3b519efcfc4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=NC1=CC=CC2=CC=CC=C12" "cas=134-32-7" "chebi=50450" "kegg=C14790" "pubchem cid=8640" "chemspider=8319" "InChI=InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" "computed SMILES=NC1=CC=CC=2C=CC=CC12" "accession=SM800201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8002" "exact mass=143.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.789 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4776150494719761" "computed normalized entropy=0.22968428777571895" "computed mass accuracy=0.17151487239617405" "computed mass error=2.471200002673868E-5" "SPLASH=splash10-0006-0900000000-6d8b297b57b14448854b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=CC(=C1O)C1=CC=CC=C1" "cas=1133-63-7" "chebi=16205" "kegg=C02526" "pubchem cid=254" "chemspider=249" "InChI=InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" "computed SMILES=OC1=CC=CC(C=2C=CC=CC2)=C1O" "accession=SM800553" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8005" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.719 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.21072207800673465" "computed normalized entropy=0.10828972658837024" "computed mass accuracy=0.019236921111000418" "computed mass error=-3.5600000103386265E-6" "SPLASH=splash10-000i-0900000000-3b0a59c9e665aa24297e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(Br)C=C(Br)C=C1" "cas=615-58-7" "chebi=34238" "kegg=C14521" "pubchem cid=12005" "chemspider=11510" "InChI=InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "computed SMILES=BrC1=CC=C(O)C(Br)=C1" "accession=SM800653" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8006" "exact mass=249.86289" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.665 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.07447036431747411" "computed normalized entropy=0.10743802529401432" "computed mass accuracy=0.052030173343530224" "computed mass error=-1.294800000550822E-5" "SPLASH=splash10-0002-0090000000-b6a35a6269602c894685" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=NC1=CC2=CC3=CC=CC=C3C=C2C=C1" "cas=613-13-8" "chebi=34260" "kegg=C14417" "pubchem cid=11937" "chemspider=11443" "InChI=InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" "computed SMILES=NC=1C=CC2=CC=3C=CC=CC3C=C2C1" "accession=SM800802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8008" "exact mass=193.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.134 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8935189379224479" "computed normalized entropy=0.3726263394646511" "computed mass accuracy=0.13061550855362278" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-0006-0900000000-4280672bafad5f57da4b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(C=CC=C1)C(O)=O" "cas=118-92-3" "chebi=30754" "kegg=C00108" "pubchem cid=227" "chemspider=222" "InChI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" "computed SMILES=O=C(O)C=1C=CC=CC1N" "accession=SM800901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8009" "exact mass=137.04768" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.449 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.32715563189134833" "computed normalized entropy=0.23599290386427174" "computed mass accuracy=0.3298395568143123" "computed mass error=4.553600001599989E-5" "SPLASH=splash10-00di-0900000000-63c42bae0761c6677919" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1" "cas=90-41-5" "pubchem cid=7015" "chemspider=6748" "InChI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2" "computed SMILES=NC=1C=CC=CC1C=2C=CC=CC2" "accession=SM801001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8010" "exact mass=169.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.437 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7308972393066292" "computed normalized entropy=0.2579746565291226" "computed mass accuracy=0.14904489450939226" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-00di-0900000000-1794cd5ca2b5c929aac5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(O)C=CC=C1" "cas=95-55-6" "chebi=18112" "kegg=C01987" "pubchem cid=5801" "chemspider=5596" "InChI=InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" "computed SMILES=OC=1C=CC=CC1N" "accession=SM801101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8011" "exact mass=109.05276" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.450 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7944102668679623" "computed normalized entropy=0.44336881178042203" "computed mass accuracy=0.3620207159711889" "computed mass error=-3.984399999978905E-5" "SPLASH=splash10-03di-3900000000-b3cb0ba9cdf9ed8d746d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=NC=CC=C1" "cas=504-29-0" "pubchem cid=10439" "chemspider=10008" "InChI=InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)" "computed SMILES=N=1C=CC=CC1N" "accession=SM801201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8012" "exact mass=94.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.488 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.10891626209652316" "computed normalized entropy=0.09913985417782516" "computed mass accuracy=0.27149054710200343" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-0002-9000000000-d934aa5643a4e1d32193" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=C(C)C=CC=C1" "cas=120-66-1" "pubchem cid=8443" "chemspider=10298354" "InChI=InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)" "computed SMILES=OC(=NC=1C=CC=CC1C)C" "accession=SM801601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8016" "exact mass=149.08406" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.187 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9127499459059105" "computed normalized entropy=0.43893994017670895" "computed mass accuracy=0.26631790114529597" "computed mass error=-3.997199999616896E-5" "SPLASH=splash10-0pb9-0900000000-a97e87c4e92c798b2d7f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=NC=CN1" "cas=616-47-7" "kegg=C19261" "pubchem cid=12749" "chemspider=12225" "InChI=InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)" "computed SMILES=N=1C=CNC1C" "accession=SM801701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8017" "exact mass=82.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.469 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.3107136493893033" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-001i-9000000000-e4f7fea4cd54cb30a9eb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC1=CC2=CC=CC=C2N1" "cas=95-20-5" "chebi=49402" "pubchem cid=7224" "chemspider=6954" "InChI=InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3" "computed SMILES=C=1C=CC=2NC(=CC2C1)C" "accession=SM801802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8018" "exact mass=131.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.889 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.37114426626872493" "computed normalized entropy=0.19073042321553513" "computed mass accuracy=0.18709759500804565" "computed mass error=2.471200002673868E-5" "SPLASH=splash10-001i-0900000000-1411784b6aa327d8a4f6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(OC2=CC=CC=C2)C=C1" "cas=831-82-3" "pubchem cid=13254" "chemspider=12696" "InChI=InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" "computed SMILES=OC1=CC=C(OC=2C=CC=CC2)C=C1" "accession=SM802253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8022" "exact mass=186.0681" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.719 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.21072207800673465" "computed normalized entropy=0.10828972658837024" "computed mass accuracy=0.019236921111000418" "computed mass error=-3.5600000103386265E-6" "SPLASH=splash10-000i-0900000000-3b0a59c9e665aa24297e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)N1C(=O)C(=O)C2=CC(C)=CC=C12" "pubchem cid=2145522" "chemspider=1606080" "InChI=InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3" "computed SMILES=O=C1C(=O)N(C2=CC=C(C=C12)C)C(C)C" "accession=SM802401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8024" "exact mass=203.09463" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.756 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7384367298731938" "computed normalized entropy=0.30795203537451815" "computed mass accuracy=0.022812134464868947" "computed mass error=-4.655999987335235E-6" "SPLASH=splash10-03di-0920000000-7128d7b9243136baa2a1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12" "cas=784-04-3" "pubchem cid=69911" "chemspider=63106" "InChI=InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3" "computed SMILES=O=C(C=1C=2C=CC=CC2C=C3C=CC=CC31)C" "accession=SM802503" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8025" "exact mass=220.08882" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.963 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1963932158751196" "computed normalized entropy=0.5195869718410503" "computed mass accuracy=0.04068818952292142" "computed mass error=8.996000019578787E-6" "SPLASH=splash10-00fr-0690000000-89f82567dab2adb7affa" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12" "cas=723-62-6" "chebi=34507" "kegg=C13699" "pubchem cid=2201" "chemspider=2116" "InChI=InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)" "computed SMILES=O=C(O)C=1C=2C=CC=CC2C=C3C=CC=CC31" "accession=SM802652" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8026" "exact mass=222.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.007 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.496703299519092" "computed normalized entropy=0.4521188272172566" "computed mass accuracy=0.016104166864222995" "computed mass error=-3.5600000103386265E-6" "SPLASH=splash10-004i-0920000000-74d6774211ae2552ee49" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O" "cas=72-48-0" "chebi=16866" "kegg=C01474" "pubchem cid=6293" "chemspider=6056" "InChI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13" "accession=SM802851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8028" "exact mass=240.04226" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.874 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5027416027403601" "computed normalized entropy=0.25835807628858276" "computed mass accuracy=0.07222373283796342" "computed mass error=1.7263999978922584E-5" "SPLASH=splash10-000i-0090000000-2e1af3fb26b31d5b8b16" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1C2=CC=CC=C2CC2=CC=CC=C12" "cas=90-44-8" "chebi=33835" "pubchem cid=7018" "chemspider=6751" "InChI=InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" "computed SMILES=O=C1C=2C=CC=CC2CC=3C=CC=CC13" "accession=SM802903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8029" "exact mass=194.07316" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.341 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.11394949611919" "computed normalized entropy=0.37832317259790693" "computed mass accuracy=0.20986219010724047" "computed mass error=-4.093999999099651E-5" "SPLASH=splash10-0002-0900000000-9128dfbdfe1141dbaf95" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C2C(C=CC3=NC4=CC=CC=C4C=C23)=C1" "cas=225-11-6" "chebi=82397" "kegg=C19337" "pubchem cid=9180" "chemspider=8825" "InChI=InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H" "computed SMILES=N=1C=2C=CC=CC2C=C3C1C=CC4=CC=CC=C43" "accession=SM803002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8030" "exact mass=229.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.927 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.01765165016339505" "computed normalized entropy=0.0254659481542369" "computed mass accuracy=0.11017990717989239" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-001i-0090000000-9fa2db898b790967c2b3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COC(=O)C1=CC=CC2=CC=CC=C12" "cas=2459-24-7" "pubchem cid=120056" "chemspider=107179" "InChI=InChI=1S/C12H10O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3" "computed SMILES=O=C(OC)C1=CC=CC=2C=CC=CC21" "accession=SM803101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8031" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.987 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3755639062859784" "computed normalized entropy=0.4855137044909685" "computed mass accuracy=0.2375512761730381" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-052u-0900000000-9e003898e2ed981feb90" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)C1=CC(N)=CC=C1" "cas=99-03-6" "pubchem cid=7417" "chemspider=21106518" "InChI=InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3" "computed SMILES=O=C(C=1C=CC=C(N)C1)C" "accession=SM803501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8035" "exact mass=135.06841" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.894 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9386960873691861" "computed normalized entropy=0.4076705309286102" "computed mass accuracy=0.07416460121092233" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-000l-6900000000-31b17dd6ec6e56c98467" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=NNC=C1" "cas=1453-58-3" "pubchem cid=15073" "chemspider=14345" "InChI=InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)" "computed SMILES=N=1NC=CC1C" "accession=SM804001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8040" "exact mass=82.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.630 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.07399006069736402" "computed normalized entropy=0.06734865562724138" "computed mass accuracy=0.3107136493893033" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-001i-9000000000-cc14837208ba5fdaf935" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=NNC=C1" "cas=1453-58-3" "pubchem cid=15073" "chemspider=14345" "InChI=InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)" "computed SMILES=N=1NC=CC1C" "accession=SM804101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8041" "exact mass=82.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.630 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.07399006069736402" "computed normalized entropy=0.06734865562724138" "computed mass accuracy=0.3107136493893033" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-001i-9000000000-cc14837208ba5fdaf935" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=CN=N1" "cas=1632-76-4" "pubchem cid=74208" "chemspider=66816" "InChI=InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3" "computed SMILES=N=1N=C(C=CC1)C" "accession=SM804205" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8042" "exact mass=94.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.555 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.16969564960253403" "computed normalized entropy=0.10543783534084131" "computed mass accuracy=0.27149054710200343" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-0002-9000000000-e9554e3841330960d19f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=CN=C1" "cas=109-00-2" "chebi=87440" "pubchem cid=7971" "chemspider=7683" "InChI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H" "computed SMILES=OC=1C=NC=CC1" "accession=SM804503" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8045" "exact mass=95.03711" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.593 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.13241761059743026" "computed normalized entropy=0.09551911506763924" "computed mass accuracy=0.10640911904239403" "computed mass error=1.0219999992955309E-5" "SPLASH=splash10-0002-9000000000-a0523e15de8c86466db5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(SC2=CC=C(O)C=C2)C=C1" "cas=2664-63-3" "chebi=38957" "pubchem cid=17570" "chemspider=16612" "InChI=InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" "computed SMILES=OC1=CC=C(SC2=CC=C(O)C=C2)C=C1" "accession=SM804853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8048" "exact mass=218.04015" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.989 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6874201468373451" "computed normalized entropy=0.9917376368494009" "computed mass accuracy=0.11721725140155496" "computed mass error=2.544000000170854E-5" "SPLASH=splash10-00xr-0970000000-fd2572a99f3f0dc92647" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=C1=CN=C2C=CC3=NC=CC=C3C2=C1" "cas=230-07-9" "chebi=36419" "pubchem cid=67472" "chemspider=60796" "InChI=InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H" "computed SMILES=N1=CC=CC=2C1=CC=C3N=CC=CC32" "accession=SM804901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8049" "exact mass=180.06875" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.881 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.030425665920205215" "computed normalized entropy=0.021947478669412202" "computed mass accuracy=0.13395480344722144" "computed mass error=-2.425599998900907E-5" "SPLASH=splash10-001i-0900000000-cb2287ea95088334ff2d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(O)C=C1" "cas=103-90-2" "chebi=46195" "kegg=D00217" "pubchem cid=1983" "chemspider=1906" "InChI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "computed SMILES=OC1=CC=C(N=C(O)C)C=C1" "accession=SM805001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8050" "exact mass=151.06333" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.139 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9467583945337927" "computed normalized entropy=0.411171946441608" "computed mass accuracy=0.029775643528364242" "computed mass error=-4.527999976744468E-6" "SPLASH=splash10-0w29-0900000000-fcf8e62537bd6db11b3a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(N)C=C1" "cas=122-80-5" "pubchem cid=31230" "chemspider=10297844" "InChI=InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)" "computed SMILES=OC(=NC1=CC=C(N)C=C1)C" "accession=SM805302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8053" "exact mass=150.07931" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.423 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.113473424617198" "computed normalized entropy=0.46435448505545535" "computed mass accuracy=0.073203050567189" "computed mass error=1.1060000019824656E-5" "SPLASH=splash10-0zfr-0900000000-e4150d50c528b5c972ec" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=CC=C(F)C=C1" "cas=371-40-4" "chebi=28546" "kegg=C11014" "pubchem cid=9731" "chemspider=9349" "InChI=InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" "computed SMILES=FC1=CC=C(N)C=C1" "accession=SM805401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8054" "exact mass=111.04843" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.461 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.647858210013488" "computed normalized entropy=0.260717323151258" "computed mass accuracy=0.03044914268611995" "computed mass error=-3.4119999980930515E-6" "SPLASH=splash10-03di-1900000000-ac9fd20d337cbfec2498" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(I)C=C1" "cas=540-38-5" "chebi=43521" "pubchem cid=10894" "chemspider=10432" "InChI=InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" "computed SMILES=IC1=CC=C(O)C=C1" "accession=SM805752" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8057" "exact mass=219.93851" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.312 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6037361516096101" "computed normalized entropy=0.8710071519325719" "computed mass accuracy=0.1679979830023258" "computed mass error=-3.678000001627879E-5" "SPLASH=splash10-004i-0930000000-5df6d821adc32e252b27" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COC1=CC=C(C=O)C2=CC=CC=C12" "cas=15971-29-6" "pubchem cid=85217" "chemspider=76852" "InChI=InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3" "computed SMILES=O=CC1=CC=C(OC)C=2C=CC=CC12" "accession=SM805801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8058" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.987 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3755639062859784" "computed normalized entropy=0.4855137044909685" "computed mass accuracy=0.2375512761730381" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-052u-0900000000-9e003898e2ed981feb90" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=CC=CC=C1" "cas=62-53-3" "chebi=17296" "kegg=C00292" "pubchem cid=6115" "chemspider=5889" "InChI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" "computed SMILES=NC=1C=CC=CC1" "accession=SM806006" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8060" "exact mass=93.05785" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.461 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4482803041895868" "computed normalized entropy=0.20402115869878643" "computed mass accuracy=0.26815471410807484" "computed mass error=-2.5223999998047475E-5" "SPLASH=splash10-0006-9000000000-9cb3a369b8ef79740269" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(Cl)C(Cl)=CC(Cl)=C1" "cas=933-78-8" "pubchem cid=13619" "chemspider=13030" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H" "computed SMILES=ClC=1C=C(Cl)C(Cl)=C(O)C1" "accession=SM806451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8064" "exact mass=195.92495" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.679 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.44540608159070416" "computed normalized entropy=0.6425851450926939" "computed mass accuracy=0.144902181752237" "computed mass error=2.824399999212801E-5" "SPLASH=splash10-0006-0900000000-09ef88f960d04732aaa6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC1=CC(C)=NC(C)=C1" "cas=108-75-8" "pubchem cid=7953" "chemspider=21106174" "InChI=InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" "computed SMILES=N=1C(=CC(=CC1C)C)C" "accession=SM806602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8066" "exact mass=121.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.493 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.09123590608595242" "computed normalized entropy=0.0468859809021732" "computed mass accuracy=0.20763920962802662" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-00di-0900000000-7777768790030831a03e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(Cl)=CC(Cl)=C1O" "cas=1570-65-6" "pubchem cid=15292" "chemspider=14557" "InChI=InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3" "computed SMILES=ClC=1C=C(Cl)C(O)=C(C1)C" "accession=SM806853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8068" "exact mass=175.97957" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.166 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6607128027212157" "computed normalized entropy=0.6014067105714095" "computed mass accuracy=0.033308129257207955" "computed mass error=5.827999984830967E-6" "SPLASH=splash10-00di-0900000000-88e9e0883bd5acd3b008" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O" "cas=51-28-5" "chebi=42017" "kegg=C02496" "pubchem cid=1493" "chemspider=1448" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "computed SMILES=O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O" "accession=SM807051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8070" "exact mass=184.01202" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.228 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9919272033075683" "computed normalized entropy=0.45144552520440134" "computed mass accuracy=0.24714119351199723" "computed mass error=-4.5227999976305E-5" "SPLASH=splash10-001i-0900000000-3a8e56d08e6de49313c9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=CC(C)=N1" "cas=108-48-5" "chebi=32548" "pubchem cid=7937" "chemspider=13842613" "InChI=InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" "computed SMILES=N=1C(=CC=CC1C)C" "accession=SM807301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8073" "exact mass=107.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.437 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3855879277837672" "computed normalized entropy=0.1854285970800976" "computed mass accuracy=0.22864375539704526" "computed mass error=2.471199999831697E-5" "SPLASH=splash10-0a4i-0900000000-de01e2fbc1afc209a498" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)C1=CC=CC=C1" "cas=55-21-0" "chebi=28179" "kegg=C09815" "pubchem cid=2331" "chemspider=2241" "InChI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" "computed SMILES=N=C(O)C=1C=CC=CC1" "accession=SM808001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8080" "exact mass=121.05276" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.757 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.207851127699658" "computed normalized entropy=0.5245630797205814" "computed mass accuracy=0.32642962477297266" "computed mass error=-3.984399999978905E-5" "SPLASH=splash10-05i0-3900000000-105f114ff019238e0401" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C(NC1=CC=CC=C1)C1=CC=CC=C1" "cas=93-98-1" "pubchem cid=7168" "chemspider=6900" "InChI=InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)" "computed SMILES=OC(=NC=1C=CC=CC1)C=2C=CC=CC2" "accession=SM808102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8081" "exact mass=197.08406" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.334 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0489406736229987" "computed normalized entropy=0.422124780306129" "computed mass accuracy=0.2017857422116416" "computed mass error=-3.997199999616896E-5" "SPLASH=splash10-0a4j-0900000000-0c85823e3992c1a333b5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NCC1=CC=CC=C1" "cas=100-46-9" "chebi=40538" "kegg=C15562" "pubchem cid=7504" "chemspider=7223" "InChI=InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" "computed SMILES=NCC=1C=CC=CC1" "accession=SM808401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8084" "exact mass=107.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.437 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3855879277837672" "computed normalized entropy=0.1854285970800976" "computed mass accuracy=0.22864375539704526" "computed mass error=2.471199999831697E-5" "SPLASH=splash10-0a4i-0900000000-de01e2fbc1afc209a498" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C2N=CC=NC2=C1" "cas=91-19-0" "chebi=36616" "kegg=C18575" "pubchem cid=7045" "chemspider=21106470" "InChI=InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" "computed SMILES=N1=CC=NC2=CC=CC=C12" "accession=SM808501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8085" "exact mass=130.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.143 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.09645179582581569" "computed normalized entropy=0.059928870247590235" "computed mass accuracy=0.19691684142376562" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-001i-0900000000-75c120bc4a5b986358ce" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1" "cas=122-39-4" "chebi=4640" "kegg=C11016" "pubchem cid=11487" "chemspider=11003" "InChI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" "computed SMILES=C=1C=CC(=CC1)NC=2C=CC=CC2" "accession=SM808601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8086" "exact mass=169.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.409 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8611179289525255" "computed normalized entropy=0.34653934747447823" "computed mass accuracy=0.14904489450939226" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-00di-2900000000-fb75046ab3bb2dcf4fe0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1" "cas=127-63-9" "chebi=78360" "pubchem cid=31386" "chemspider=29117" "InChI=InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" "computed SMILES=O=S(=O)(C=1C=CC=CC1)C=2C=CC=CC2" "accession=SM808701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8087" "exact mass=218.04015" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.673 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8288514582017523" "computed normalized entropy=0.5832737464195269" "computed mass accuracy=0.12125229507718838" "computed mass error=-2.6559999980690918E-5" "SPLASH=splash10-014m-9870000000-3dcd1382591f7017d96f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=S(C1=CC=CC=C1)C1=CC=CC=C1" "cas=945-51-7" "pubchem cid=13679" "chemspider=13090" "InChI=InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" "computed SMILES=O=S(C=1C=CC=CC1)C=2C=CC=CC2" "accession=SM808801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8088" "exact mass=202.04524" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.390 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5687908811526126" "computed normalized entropy=0.47599166613319627" "computed mass accuracy=0.05880252633653535" "computed mass error=-1.1939999978949345E-5" "SPLASH=splash10-0udi-0890000000-806ebe8da606e6c66b33" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1" "cas=525-82-6" "chebi=42491" "kegg=C15608" "lipidmaps=LMPK12110097" "pubchem cid=10680" "chemspider=10230" "InChI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" "computed SMILES=O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3" "accession=SM808902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8089" "exact mass=222.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.465 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4596449218914566" "computed normalized entropy=0.16973279214114104" "computed mass accuracy=0.19921515330951584" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-00di-0090000000-fbeb1951905acd75fd95" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1C=CN=C1" "cas=288-32-4" "chebi=16069" "kegg=C01589" "pubchem cid=795" "chemspider=773" "InChI=InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" "computed SMILES=N=1C=CNC1" "accession=SM809101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8091" "exact mass=68.03745" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.474 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.3494547733950492" "computed mass error=-2.4127999992629157E-5" "SPLASH=splash10-014i-9000000000-0b1bce58fb1f7bcc7093" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=O1C=CN=C1" "cas=288-42-6" "chebi=35597" "pubchem cid=9255" "chemspider=8898" "InChI=InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H" "computed SMILES=N1=COC=C1" "accession=SM809305" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8093" "exact mass=69.02146" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.700 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.5671389016704457" "computed mass error=-3.9716000003409135E-5" "SPLASH=splash10-00di-9000000000-ee82cf667db0c2a87159" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br" "cas=608-71-9" "pubchem cid=11852" "chemspider=11359" "InChI=InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" "computed SMILES=BrC=1C(Br)=C(Br)C(O)=C(Br)C1Br" "accession=SM809453" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8094" "exact mass=483.59443" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.495 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.039219591095616145" "computed normalized entropy=0.05658190957933836" "computed mass accuracy=0.1018510442732833" "computed mass error=-4.9152000087815395E-5" "SPLASH=splash10-001i-0000900000-27290b141d9307c8cb01" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=C1=CC(=C(C=C1N)N)S(=O)(=O)O" "cas=88-63-1" "pubchem cid=66623" "chemspider=59990" "InChI=InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=CC=C(N)C=C1N" "accession=SM809756" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8097" "exact mass=188.0256" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.473 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.0688916539194979" "computed mass error=1.2884000000212836E-5" "SPLASH=splash10-000i-0900000000-e4fa1e30a464548bc979" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC1=C(C(=CC=C1)C)N" "cas=87-62-7" "chebi=28738" "kegg=C11004" "pubchem cid=6896" "chemspider=6630" "InChI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" "computed SMILES=NC=1C(=CC=CC1C)C" "accession=SM809801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8098" "exact mass=121.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.624 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9898840076939541" "computed normalized entropy=0.4299011622657603" "computed mass accuracy=0.20763920962802662" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-00di-0900000000-462e631b8e496a2f6da0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)C1=C(C=CC=C1)[N+]([O-])=O" "cas=610-15-1" "pubchem cid=11876" "chemspider=11178542" "InChI=InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)" "computed SMILES=O=N(=O)C=1C=CC=CC1C(=N)O" "accession=SM809901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8099" "exact mass=166.03784" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.946 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7412240258684404" "computed normalized entropy=0.3219095042887768" "computed mass accuracy=0.10806662393263516" "computed mass error=-1.8052000001489432E-5" "SPLASH=splash10-0udi-2900000000-b4968c80a794a687cb36" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(Cl)=C(Cl)C(Cl)=C1" "cas=609-19-8" "pubchem cid=11859" "chemspider=11366" "InChI=InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H" "computed SMILES=ClC=1C=C(O)C=C(Cl)C1Cl" "accession=SM810352" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8103" "exact mass=195.92495" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.775 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5805083610513766" "computed normalized entropy=0.5284014816138178" "computed mass accuracy=0.144902181752237" "computed mass error=2.824399999212801E-5" "SPLASH=splash10-0006-0900000000-2e63af8502024498cd85" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC(=C(C=C1N)Cl)Cl" "cas=95-76-1" "chebi=16767" "kegg=C02791" "pubchem cid=7257" "chemspider=13860720" "InChI=InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2" "computed SMILES=ClC1=CC=C(N)C=C1Cl" "accession=SM810401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8104" "exact mass=160.9799" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.385 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.674674079224853" "computed normalized entropy=0.3765427730740685" "computed mass accuracy=0.12025641544620005" "computed mass error=1.94800000201667E-5" "SPLASH=splash10-03di-0900000000-154761829b10b18c5700" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1" "cas=2039-76-1" "pubchem cid=74867" "chemspider=67431" "InChI=InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3" "computed SMILES=O=C(C=1C=CC=2C=CC=3C=CC=CC3C2C1)C" "accession=SM810601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8106" "exact mass=220.08882" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.265 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.28638432223930604" "computed normalized entropy=0.20658262074149686" "computed mass accuracy=0.04068818952292142" "computed mass error=8.996000019578787E-6" "SPLASH=splash10-00di-0090000000-8902848299652259b765" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=NNC=N1" "cas=61-82-5" "chebi=40036" "kegg=C11261" "pubchem cid=1639" "chemspider=1577" "InChI=InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)" "computed SMILES=N=C1N=CNN1" "accession=SM810703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8107" "exact mass=84.0436" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.401 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.19611359496130748" "computed normalized entropy=0.17851028700858934" "computed mass accuracy=0.3277096421552406" "computed mass error=2.7872000003981157E-5" "SPLASH=splash10-000i-9000000000-e37b362ad4d2717e1b89" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C1=CC(Br)=CC=C1" "cas=66314-77-0" "pubchem cid=140102" "chemspider=21169887" "InChI=InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3" "computed SMILES=BrC1=CC=CC(=C1)N(C)C" "accession=SM810801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8108" "exact mass=198.99966" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.583 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.00543941047881" "computed normalized entropy=0.41930080178416257" "computed mass accuracy=0.18709354519252835" "computed mass error=-3.74199999839675E-5" "SPLASH=splash10-0ue9-0590000000-47b92a283c7b38ad9c7b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC(=CC=C1N)SC2=CC=C(C=C2)N" "cas=139-65-1" "chebi=82374" "kegg=C19303" "pubchem cid=8765" "chemspider=8435" "InChI=InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2" "computed SMILES=S(C1=CC=C(N)C=C1)C2=CC=C(N)C=C2" "accession=SM811101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8111" "exact mass=216.07212" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.623 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3909480272868833" "computed normalized entropy=0.4269204460502429" "computed mass accuracy=0.02126410895021513" "computed mass error=4.61600001244733E-6" "SPLASH=splash10-014i-0590000000-5072ba2a0959d316317b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(C=C1)N" "cas=122-80-5" "pubchem cid=31230" "chemspider=10297844" "InChI=InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)" "computed SMILES=OC(=NC1=CC=C(N)C=C1)C" "accession=SM811203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8112" "exact mass=150.07931" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.438 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1474199131772453" "computed normalized entropy=0.4473460303765283" "computed mass accuracy=0.073203050567189" "computed mass error=1.1060000019824656E-5" "SPLASH=splash10-0zfr-0900000000-0b39ca21c79c1ddf2aa4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N" "cas=60-09-3" "chebi=233869" "pubchem cid=6051" "chemspider=10447135" "InChI=InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2" "computed SMILES=N(=NC1=CC=C(N)C=C1)C=2C=CC=CC2" "accession=SM811302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8113" "exact mass=197.0953" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.583 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5993207670436163" "computed normalized entropy=0.49087580689515814" "computed mass accuracy=0.13451615484296411" "computed mass error=2.664800001639378E-5" "SPLASH=splash10-0002-6900000000-30fbe963db06e159ffd4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC(=CC=C1C(=O)N)N" "cas=2835-68-9" "pubchem cid=76079" "chemspider=68568" "InChI=InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)" "computed SMILES=O=C(N)C1=CC=C(N)C=C1" "accession=SM811402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8114" "exact mass=136.06366" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.476 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0027619755310455" "computed normalized entropy=0.40354110510211566" "computed mass accuracy=0.28361964494834896" "computed mass error=-3.887599999075064E-5" "SPLASH=splash10-00di-1900000000-ce01d2f426643438112b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC(=CC=C1N)Cl" "cas=106-47-8" "chebi=20331" "kegg=C14450" "pubchem cid=7812" "chemspider=13869339" "InChI=InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" "computed SMILES=ClC1=CC=C(N)C=C1" "accession=SM811502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8115" "exact mass=127.01888" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.078 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6955028031846444" "computed normalized entropy=0.3344661483596198" "computed mass accuracy=0.36811215208772907" "computed mass error=4.712800000561401E-5" "SPLASH=splash10-004i-3900000000-91b84b9c17c5133244bb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=CC=C(C=C1)N" "cas=99-88-7" "chebi=43405" "pubchem cid=7464" "chemspider=13853758" "InChI=InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3" "computed SMILES=NC1=CC=C(C=C1)C(C)C" "accession=SM811601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8116" "exact mass=135.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.208 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7457826719428514" "computed normalized entropy=0.28259434290181834" "computed mass accuracy=0.18061583074647963" "computed mass error=2.458400001614791E-5" "SPLASH=splash10-000i-2900000000-a9b34529b57bdf58535e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C2C(C=CC3=CC4=CC=CC=C4N=C23)=C1" "cas=225-51-4" "chebi=82398" "kegg=C19338" "pubchem cid=9181" "chemspider=8826" "InChI=InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H" "computed SMILES=N=1C=2C=CC=CC2C=C3C=CC=4C=CC=CC4C13" "accession=SM811901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8119" "exact mass=229.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.416 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.02312255285326322" "computed normalized entropy=0.033358792334095805" "computed mass accuracy=0.11017990717989239" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-001i-0090000000-9fa2db898b790967c2b3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=N1C=NC2=CC=CC=C12" "cas=51-17-2" "chebi=41275" "kegg=C02009" "pubchem cid=5798" "chemspider=5593" "InChI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)" "computed SMILES=N1=CNC=2C=CC=CC12" "accession=SM812005" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8120" "exact mass=118.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.476 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14144087797005445" "computed normalized entropy=0.1020280266131893" "computed mass accuracy=0.21676392825603885" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-014i-0900000000-bd88b80667e7579ea2d2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1(CC(CC(C1)(C)CN)N)C" "cas=2855-13-2" "pubchem cid=17857" "chemspider=16867" "InChI=InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3" "computed SMILES=NCC1(C)CC(N)CC(C)(C)C1" "accession=SM812203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8122" "exact mass=170.1783" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.382 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4004717552078427" "computed normalized entropy=0.5635912943962398" "computed mass accuracy=0.14776943865731484" "computed mass error=2.5296000018215636E-5" "SPLASH=splash10-0uk9-1900000000-535e47e95ddee70f8239" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C" "cas=96-98-0" "chebi=82347" "kegg=C19266" "pubchem cid=7031" "chemspider=6764" "InChI=InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3" "computed SMILES=O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C" "accession=SM812301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8123" "exact mass=268.15756" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.000 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9124547056046279" "computed normalized entropy=0.32909846970289897" "computed mass accuracy=0.14585859664451384" "computed mass error=-3.9259999994101236E-5" "SPLASH=splash10-00kb-0970000000-31b2826a55f412163f57" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC1=CC=CC=C1" "cas=100-61-8" "chebi=15733" "kegg=C02299" "pubchem cid=7515" "chemspider=7234" "InChI=InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" "computed SMILES=C=1C=CC(=CC1)NC" "accession=SM812601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8126" "exact mass=107.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.476 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7307876217034728" "computed normalized entropy=0.4078603374248211" "computed mass accuracy=0.22864375539704526" "computed mass error=2.471199999831697E-5" "SPLASH=splash10-052f-9800000000-abdf405408a9ef724d9e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32" "cas=90-30-2" "chebi=34876" "kegg=C14405" "pubchem cid=7013" "chemspider=6746" "InChI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H" "computed SMILES=C=1C=CC(=CC1)NC2=CC=CC=3C=CC=CC32" "accession=SM812701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8127" "exact mass=219.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.812 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1821880811887566" "computed normalized entropy=0.39462407626508833" "computed mass accuracy=0.11168854422881755" "computed mass error=2.458400001614791E-5" "SPLASH=splash10-00di-0390000000-920aae9c40e5d97a81b3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC2=NC3=CC=CC=C3N=C2C=C1" "cas=92-82-0" "chebi=36674" "pubchem cid=4757" "chemspider=4593" "InChI=InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" "computed SMILES=N=1C2=CC=CC=C2N=C3C=CC=CC13" "accession=SM812904" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8129" "exact mass=180.06875" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.128 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.038915433828092184" "computed normalized entropy=0.024179518530936563" "computed mass accuracy=0.13395480344722144" "computed mass error=-2.425599998900907E-5" "SPLASH=splash10-001i-0900000000-50289093a350922ea293" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=NC=C1" "cas=110-86-1" "chebi=16227" "kegg=C00747" "pubchem cid=1049" "chemspider=1020" "InChI=InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" "computed SMILES=N=1C=CC=CC1" "accession=SM813501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8135" "exact mass=79.0422" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.438 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.010664603890907086" "computed normalized entropy=0.015385771146456798" "computed mass accuracy=0.3103079968606535" "computed mass error=2.4839999994696882E-5" "SPLASH=splash10-001i-9000000000-2e20e7f7bd046f0fcbbf" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OC1=C(Cl)C=C(Cl)C=C1Cl" "cas=88-06-2" "chebi=28755" "kegg=C07098" "pubchem cid=6914" "chemspider=21106172" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "computed SMILES=ClC=1C=C(Cl)C(O)=C(Cl)C1" "accession=SM813751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8137" "exact mass=195.92495" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.251 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.056178086727022236" "computed normalized entropy=0.08104784712770507" "computed mass accuracy=0.144902181752237" "computed mass error=2.824399999212801E-5" "SPLASH=splash10-0006-0900000000-c500697fa570a7080677" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1" "cas=120-32-1" "kegg=D03564" "pubchem cid=8425" "chemspider=8118" "InChI=InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2" "computed SMILES=ClC1=CC=C(O)C(=C1)CC=2C=CC=CC2" "accession=SM814053" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8140" "exact mass=218.0498" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.256 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.06845880338773634" "computed normalized entropy=0.0987651761526798" "computed mass accuracy=0.1536472562902823" "computed mass error=3.334799998810922E-5" "SPLASH=splash10-014i-0090000000-59e3da96a08b61317bd0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1" "cas=6197-30-4" "kegg=D05227" "pubchem cid=22571" "chemspider=21165" "InChI=InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3" "computed SMILES=N#CC(C(=O)OCC(CC)CCCC)=C(C=1C=CC=CC1)C=2C=CC=CC2" "accession=SM814103" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8141" "exact mass=361.20418" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.495 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8762446528408756" "computed normalized entropy=0.519603241677385" "computed mass accuracy=0.12394968123056846" "computed mass error=4.489599996304605E-5" "SPLASH=splash10-0ue9-0190000000-e42021d0c1eafd0287f1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1" "cas=131-57-7" "chebi=34283" "kegg=D05309" "pubchem cid=4632" "chemspider=4471" "InChI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" "computed SMILES=O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2O" "accession=SM814303" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8143" "exact mass=228.07864" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.968 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2265108633769954" "computed normalized entropy=0.4647533987281002" "computed mass accuracy=0.08836859878283368" "computed mass error=-2.024399998390436E-5" "SPLASH=splash10-0ufr-0940000000-2a55f01ddfa3b0ff8f42" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O" "cas=605-32-3" "chebi=37482" "pubchem cid=11796" "chemspider=11303" "InChI=InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C3=CC(O)=CC=C13" "accession=SM814453" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8144" "exact mass=224.04734" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.718 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.2164764982654766" "computed normalized entropy=0.3123095705166114" "computed mass accuracy=0.14295187282056396" "computed mass error=3.188400000908587E-5" "SPLASH=splash10-00di-0090000000-e9f4aab08e68cbe75597" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COC1=C(C=O)C2=CC=CC=C2C=C1" "cas=1/12/5392" "pubchem cid=79352" "chemspider=71672" "InChI=InChI=1S/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3" "computed SMILES=O=CC1=C(OC)C=CC=2C=CC=CC21" "accession=SM814501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8145" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.667 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7806934805878771" "computed normalized entropy=0.5848843347396747" "computed mass accuracy=0.2375512761730381" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-052u-0900000000-6fc15b80ca118b14eb1e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=NC2=C(S1)C=CC1=CC=CC=C21" "cas=2682-45-3" "pubchem cid=75892" "chemspider=68397" "InChI=InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3" "computed SMILES=N1=C(SC2=CC=C3C=CC=CC3=C12)C" "accession=SM814802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8148" "exact mass=199.04557" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.723 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5849124085662671" "computed normalized entropy=0.3005855171937031" "computed mass accuracy=0.23137891593097182" "computed mass error=-4.628799999295552E-5" "SPLASH=splash10-0udi-0290000000-a643f36ba208b280d15d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(OC2=CC=CC=C2)=CC=C1" "cas=713-68-8" "pubchem cid=12842" "chemspider=12312" "InChI=InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H" "computed SMILES=OC1=CC=CC(OC=2C=CC=CC2)=C1" "accession=SM814901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8149" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.667 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7806934805878771" "computed normalized entropy=0.5848843347396747" "computed mass accuracy=0.2375512761730381" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-052u-0900000000-6fc15b80ca118b14eb1e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1N=CC2=CC=CC=C12" "cas=271-44-3" "chebi=36669" "pubchem cid=9221" "chemspider=8866" "InChI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" "computed SMILES=N1=CC=2C=CC=CC2N1" "accession=SM815301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8153" "exact mass=118.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.364 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.2607917300086953" "computed normalized entropy=0.1881214677941991" "computed mass accuracy=0.21676392825603885" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-014i-0900000000-3c5974b72152811e3e7c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1C=CC=N1" "cas=288-13-1" "chebi=17241" "kegg=C00481" "pubchem cid=1048" "chemspider=1019" "InChI=InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)" "computed SMILES=N1=CC=CN1" "accession=SM815402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8154" "exact mass=68.03745" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.764 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.3494547733950492" "computed mass error=-2.4127999992629157E-5" "SPLASH=splash10-014i-9000000000-0b1bce58fb1f7bcc7093" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=N1C=CC=C1" "cas=109-97-7" "chebi=19203" "kegg=C19907" "pubchem cid=8027" "chemspider=7736" "InChI=InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H" "computed SMILES=C=1C=CNC1" "accession=SM815506" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8155" "exact mass=67.0422" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.915 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.019877167001358727" "computed normalized entropy=0.028676690259781982" "computed mass accuracy=0.36502839836731915" "computed mass error=2.4839999994696882E-5" "SPLASH=splash10-014i-9000000000-510c084e3c928fa514ae" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O" "cas=58-55-9" "chebi=28177" "kegg=C07130" "pubchem cid=2153" "chemspider=2068" "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)" "computed SMILES=O=C1C=2N=CNC2N(C(=O)N1C)C" "accession=SM815601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8156" "exact mass=180.06473" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.237 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8908813341856374" "computed normalized entropy=0.3715263732706595" "computed mass accuracy=0.008261906764552487" "computed mass error=-1.4959999816710479E-6" "SPLASH=splash10-001i-0900000000-cc9a16a03fd1ddcf16ce" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O" "cas=58-55-9" "chebi=28177" "kegg=C07130" "pubchem cid=2153" "chemspider=2068" "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)" "computed SMILES=O=C1C=2N=CNC2N(C(=O)N1C)C" "accession=SM815654" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8156" "exact mass=180.06473" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.169 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.49915360817943066" "computed normalized entropy=0.7201264351622974" "computed mass accuracy=0.27642532507783113" "computed mass error=-4.9496000002591245E-5" "SPLASH=splash10-004i-0900000000-f1e7ed4d06480c676ae5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=S1C=CN=C1" "cas=504-78-9" "chebi=43732" "pubchem cid=9256" "chemspider=8899" "InChI=InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H" "computed SMILES=N1=CSC=C1" "accession=SM815801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8158" "exact mass=84.99862" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.896 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.1288902024063825" "computed normalized entropy=0.11732091815816213" "computed mass accuracy=0.04539223467423456" "computed mass error=3.90399999616875E-6" "SPLASH=splash10-000i-9000000000-2af2c17c045ee1aba995" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C(N=C1)C1=CC=CC=N1" "cas=366-18-7" "chebi=30351" "pubchem cid=1474" "chemspider=13867714" "InChI=InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" "computed SMILES=N=1C=CC=CC1C=2N=CC=CC2" "accession=SM816201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8162" "exact mass=156.06875" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.022 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.12481715421739707" "computed normalized entropy=0.07755325834758339" "computed mass accuracy=0.15442206313510065" "computed mass error=-2.425599998900907E-5" "SPLASH=splash10-0a4i-0900000000-9fab6b7b9aed9de0d5ce" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O" "cas=66-56-8" "chebi=39354" "pubchem cid=6191" "chemspider=5956" "InChI=InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" "computed SMILES=O=N(=O)C=1C=CC=C(O)C1N(=O)=O" "accession=SM816551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8165" "exact mass=184.01202" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.116 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2126318223892834" "computed normalized entropy=0.4195418181334329" "computed mass accuracy=0.24714119351199723" "computed mass error=-4.5227999976305E-5" "SPLASH=splash10-001i-0900000000-683bf38a47ceda25f79c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(Cl)C=C(Cl)C(Cl)=C1" "cas=95-95-4" "chebi=28520" "kegg=C07101" "pubchem cid=7271" "chemspider=7001" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "computed SMILES=ClC=1C=C(Cl)C(O)=CC1Cl" "accession=SM816651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8166" "exact mass=195.92495" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.544 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5687000995986895" "computed normalized entropy=0.5176531388413165" "computed mass accuracy=0.144902181752237" "computed mass error=2.824399999212801E-5" "SPLASH=splash10-0006-0900000000-17866a9095a4c68b6221" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(Br)C=C(Br)C=C1Br" "cas=118-79-6" "chebi=47696" "kegg=C14454" "pubchem cid=1483" "chemspider=1438" "InChI=InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "computed SMILES=BrC=1C=C(Br)C(O)=C(Br)C1" "accession=SM816753" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8167" "exact mass=327.7734" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.937 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.028194433821661917" "computed normalized entropy=0.040675969855183715" "computed mass accuracy=0.07655628902462139" "computed mass error=-2.5015999995048332E-5" "SPLASH=splash10-004i-0009000000-d4bc5a4018393fbac0dd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC(=O)C1=CC2=CC=CC=C2C2=CC=CC=C12" "cas=784-04-3" "pubchem cid=74868" "chemspider=67432" "InChI=InChI=1S/C16H12O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10H,1H3" "computed SMILES=O=C(C1=CC=2C=CC=CC2C=3C=CC=CC31)C" "accession=SM817001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8170" "exact mass=220.08882" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.085 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3028073334078902" "computed normalized entropy=0.16899999057259002" "computed mass accuracy=0.04068818952292142" "computed mass error=8.996000019578787E-6" "SPLASH=splash10-00di-0090000000-5340741421b9eef31a74" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C2C(=O)C3=CC(O)=CC=C3C(=O)C2=C1" "cas=84-60-6" "chebi=34250" "kegg=C14267" "pubchem cid=6776" "chemspider=6518" "InChI=InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H" "computed SMILES=O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13" "accession=SM817153" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8171" "exact mass=240.04226" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.971 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6168861762105238" "computed normalized entropy=0.28075699797532705" "computed mass accuracy=0.07222373283796342" "computed mass error=1.7263999978922584E-5" "SPLASH=splash10-000i-0090000000-f9ec1b6187f0abfc3bde" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC2=CC3=CC=CN=C3C=C2C=C1" "cas=39327-16-7" "pubchem cid=520238" "chemspider=453790" "InChI=InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H" "computed SMILES=N1=CC=CC2=CC=3C=CC=CC3C=C12" "accession=SM817301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8173" "exact mass=179.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.259 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.019236747729183778" "computed normalized entropy=0.01751004237582781" "computed mass accuracy=0.1372272892320485" "computed mass error=2.471200002673868E-5" "SPLASH=splash10-001i-0900000000-2a7a3e4c6adc05dd0320" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)C=CC1=CC=CC=C1" "cas=937-53-1" "pubchem cid=15909" "chemspider=15120" "InChI=InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3" "computed SMILES=O=C(C=CC=1C=CC=CC1)C" "computed InChI=InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+" "accession=SM817401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8174" "exact mass=146.07316" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.203 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1189763392210834" "computed normalized entropy=0.40358540386658587" "computed mass accuracy=0.27835116025654344" "computed mass error=-4.093999999099651E-5" "SPLASH=splash10-002b-0900000000-c9b5a6eed8a7aec0303a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCN" "cas=109-73-9" "chebi=43799" "pubchem cid=8007" "chemspider=7716" "InChI=InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" "computed SMILES=NCCCC" "accession=SM817603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8176" "exact mass=73.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.400 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7038142695974522" "computed normalized entropy=0.3928062229807425" "computed mass accuracy=0.34214887644525566" "computed mass error=-2.5352000008638242E-5" "SPLASH=splash10-0a4i-9000000000-0b7e033b11fa47eb4915" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl" "cas=2921-88-2" "chebi=34631" "kegg=D07688" "pubchem cid=2730" "chemspider=2629" "InChI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" "computed SMILES=S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC" "accession=SM817703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8177" "exact mass=348.92628" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.753 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0512914360917596" "computed normalized entropy=0.5866686686733266" "computed mass accuracy=0.11464460690643734" "computed mass error=4.011800001535448E-5" "SPLASH=splash10-01ot-0912000000-574ee0c0da4a9208c364" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)\C=C\C1=CC=CC=C1" "cas=621-79-4" "chebi=23246" "pubchem cid=5273472" "chemspider=4437896" "InChI=InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+" "computed SMILES=N=C(O)C=CC=1C=CC=CC1" "accession=SM817801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8178" "exact mass=147.06841" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.621 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1121968185630289" "computed normalized entropy=0.48302094109227556" "computed mass accuracy=0.06815432933963578" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-001i-0900000000-5d2635f7321c7340e422" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1OC2=CC=CC=C2C=C1" "cas=91-64-5" "chebi=28794" "kegg=D07751" "pubchem cid=323" "chemspider=13848793" "InChI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" "computed SMILES=O=C1OC=2C=CC=CC2C=C1" "accession=SM817901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8179" "exact mass=146.03678" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.095 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7732712762043116" "computed normalized entropy=0.37186487848061345" "computed mass accuracy=0.30309274559639343" "computed mass error=4.456799999275063E-5" "SPLASH=splash10-0002-0900000000-0ac49ca1676aa2241ed9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1" "cas=224-42-0" "chebi=82311" "kegg=C19220" "pubchem cid=9177" "chemspider=8822" "InChI=InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H" "computed SMILES=N=1C=2C=CC=3C=CC=CC3C2C=C4C1C=CC5=CC=CC=C54" "accession=SM818002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8180" "exact mass=279.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.820 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.042976666147356325" "computed normalized entropy=0.0391190473569694" "computed mass accuracy=0.08776486256503911" "computed mass error=2.4583999959304492E-5" "SPLASH=splash10-001i-0090000000-8e9b466eacca1e0ebd07" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1" "cas=145040-37-5" "chebi=3347" "kegg=C07468" "pubchem cid=2541" "chemspider=2445" "InChI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" "computed SMILES=O=C(O)C1=CC=CC=2N=C(OCC)N(C21)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "accession=SM818201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8182" "exact mass=440.15969" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.262 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.3325385854918657" "computed normalized entropy=0.7521273699155969" "computed mass accuracy=0.08046839398054373" "computed mass error=3.5499999967214535E-5" "SPLASH=splash10-03di-0692200000-2d47b15f47b41bdbebed" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1" "cas=145040-37-5" "chebi=3347" "kegg=C07468" "pubchem cid=2541" "chemspider=2445" "InChI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" "computed SMILES=O=C(O)C1=CC=CC=2N=C(OCC)N(C21)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "accession=SM818251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8182" "exact mass=440.15969" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.262 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.395587604509279" "computed normalized entropy=0.6409308069367353" "computed mass accuracy=0.028463922832447124" "computed mass error=-1.2500000025283953E-5" "SPLASH=splash10-053i-0829800000-75336f6b69959f06951d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C)C(=O)C(N1C=CN=C1)Oc1ccc(Cl)cc1" "cas=38083-17-9" "chebi=83719" "pubchem cid=37907" "chemspider=34752" "InChI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3" "computed SMILES=O=C(C(OC1=CC=C(Cl)C=C1)N2C=NC=C2)C(C)(C)C" "accession=SM818301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8183" "exact mass=292.09786" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.019 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1663747387664274" "computed normalized entropy=0.6143372816374848" "computed mass accuracy=0.10734715983095304" "computed mass error=-3.1464000016967475E-5" "SPLASH=splash10-00kf-8980000000-cd56c3a621c4b8f5f75a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1C(c2cccnc2)CCC1=O" "cas=486-56-6" "pubchem cid=408" "chemspider=395" "InChI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3" "computed SMILES=O=C1N(C)C(C=2C=NC=CC2)CC1" "accession=SM818403" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8184" "exact mass=176.09496" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.445 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9475892968524728" "computed normalized entropy=0.41153280273361137" "computed mass accuracy=0.22023441816600642" "computed mass error=-3.90039999729197E-5" "SPLASH=splash10-004i-3900000000-b7fe72bb7584aa19a736" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" "cas=117-81-7" "chebi=17747" "kegg=C03690" "pubchem cid=8343" "chemspider=21106505" "InChI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" "computed SMILES=O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCC" "accession=SM818501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8185" "exact mass=390.27701" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=15.685 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1885608860467296" "computed normalized entropy=0.47831208715552015" "computed mass accuracy=0.036556539553993024" "computed mass error=1.430399998980647E-5" "SPLASH=splash10-0002-1900000000-646335cd8356c4ac757b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC(C)c1cc(cc(c1O)N(=O)=O)N(=O)=O" "cas=88-85-7" "chebi=83632" "kegg=C14302" "pubchem cid=6950" "chemspider=6684" "InChI=InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3" "computed SMILES=O=N(=O)C=1C=C(C(O)=C(C1)C(C)CC)N(=O)=O" "accession=SM818656" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8186" "exact mass=240.07462" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.334 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.229160078326811" "computed normalized entropy=0.4338395768555375" "computed mass accuracy=0.19025604922750428" "computed mass error=-4.5483999997486535E-5" "SPLASH=splash10-000i-0390000000-04c9322e1446c50343a1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1" "cas=138402-11-6" "chebi=5959" "kegg=D00523" "pubchem cid=3749" "chemspider=3618" "InChI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" "computed SMILES=O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "accession=SM818701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8187" "exact mass=428.23246" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.959 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9837417689734795" "computed normalized entropy=0.5673494863375822" "computed mass accuracy=0.08274164754224358" "computed mass error=-3.551599996853838E-5" "SPLASH=splash10-0a6r-0490500000-2693358cc0b819b773a5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1" "cas=138402-11-6" "chebi=5959" "kegg=D00523" "pubchem cid=3749" "chemspider=3618" "InChI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" "computed SMILES=O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "accession=SM818756" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8187" "exact mass=428.23246" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.884 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1012370833885412" "computed normalized entropy=0.4066531273830611" "computed mass accuracy=0.03858386620690367" "computed mass error=1.648399995701766E-5" "SPLASH=splash10-002f-0900400000-f9f11306595c7a9de207" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1" "cas=83167-24-2" "chebi=6343" "kegg=C07063" "pubchem cid=3869" "chemspider=3734" "InChI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" "computed SMILES=N=C(O)C1=CC(=CC=C1O)C(O)CNC(C)CCC=2C=CC=CC2" "accession=SM818801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8188" "exact mass=328.17869" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.324 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.237284093064072" "computed normalized entropy=0.6195887436903101" "computed mass accuracy=0.09530174437420248" "computed mass error=3.1372000023566216E-5" "SPLASH=splash10-03dl-4928000000-117458013dbd49aaf54b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1" "cas=83167-24-2" "chebi=6343" "kegg=C07063" "pubchem cid=3869" "chemspider=3734" "InChI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" "computed SMILES=N=C(O)C1=CC(=CC=C1O)C(O)CNC(C)CCC=2C=CC=CC2" "accession=SM818851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8188" "exact mass=328.17869" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.247 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8326102634340597" "computed normalized entropy=0.6117403346127257" "computed mass accuracy=0.050823513380985286" "computed mass error=-1.662800002577569E-5" "SPLASH=splash10-004i-0319000000-cd3fa186952809ae3558" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2C2=NNN=N2)cc1" "cas=114798-26-4" "chebi=6541" "kegg=C07072" "pubchem cid=3961" "chemspider=3824" "InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "accession=SM818901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8189" "exact mass=422.16219" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.921 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.7713653228340243" "computed normalized entropy=0.6459367256230807" "computed mass accuracy=0.08735034071000228" "computed mass error=3.696400000308131E-5" "SPLASH=splash10-0a4i-0491300000-f4b08850a154cfc2117c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2C2=NNN=N2)cc1" "cas=114798-26-4" "chebi=6541" "kegg=C07072" "pubchem cid=3961" "chemspider=3824" "InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "accession=SM818951" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8189" "exact mass=422.16219" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.864 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9847623124244012" "computed normalized entropy=0.5496558937201061" "computed mass accuracy=0.02620413531794876" "computed mass error=-1.1035999989417178E-5" "SPLASH=splash10-00fr-0900700000-fef78a7f52d4aa515bb4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1" "cas=144701-48-4" "chebi=9434" "kegg=D00627" "pubchem cid=65999" "chemspider=59391" "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)" "computed SMILES=O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)CN3C4=CC(=CC(=C4N=C3CCC)C)C5=NC=6C=CC=CC6N5C" "accession=SM819101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8191" "exact mass=514.23688" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.446 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.882067689155123" "computed normalized entropy=0.5533544449088579" "computed mass accuracy=0.09277154395435933" "computed mass error=4.7799999947528704E-5" "SPLASH=splash10-016r-0081290000-363d23081a66306a3f9e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1" "cas=144701-48-4" "chebi=9434" "kegg=D00627" "pubchem cid=65999" "chemspider=59391" "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)" "computed SMILES=O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)CN3C4=CC(=CC(=C4N=C3CCC)C)C5=NC=6C=CC=CC6N5C" "accession=SM819151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8191" "exact mass=514.23688" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.327 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.697752461649195" "computed normalized entropy=0.5765962458932745" "computed mass accuracy=3.8968900329004E-4" "computed mass error=-1.999999312829459E-7" "SPLASH=splash10-01p9-0093450000-1dd7fd500cf0b3c0dc32" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1" "cas=56211-40-6" "chebi=9637" "kegg=D00382" "pubchem cid=41781" "chemspider=38123" "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)" "computed SMILES=O=S(=O)(NC(O)=NC(C)C)C1=CNC=CC1=NC2=CC=CC(=C2)C" "accession=SM819202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8192" "exact mass=348.12561" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.525 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9036668361865254" "computed normalized entropy=0.5271974833658007" "computed mass accuracy=0.03580298512481623" "computed mass error=1.2500000025283953E-5" "SPLASH=splash10-03di-0390000000-314819093d7d5a1f48f4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1" "cas=56211-40-6" "chebi=9637" "kegg=D00382" "pubchem cid=41781" "chemspider=38123" "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)" "computed SMILES=O=S(=O)(NC(O)=NC(C)C)C1=CNC=CC1=NC2=CC=CC(=C2)C" "accession=SM819252" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8192" "exact mass=348.12561" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.519 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9544826674424656" "computed normalized entropy=0.35246121621156773" "computed mass accuracy=0.10227060925355407" "computed mass error=-3.5500000024057954E-5" "SPLASH=splash10-03di-0190000000-1b2efe76058c7bf06b4a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl" "cas=13674-87-8" "pubchem cid=26177" "chemspider=24388" "InChI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2" "computed SMILES=O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl" "accession=SM819401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8194" "exact mass=427.88391" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.553 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2276075889732914" "computed normalized entropy=0.4940256363666718" "computed mass accuracy=0.028748549758336524" "computed mass error=1.2330000004112662E-5" "SPLASH=splash10-0002-9011000000-2bba73b782606a6e5eff" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1N=NC2=CC=CC=C12" "cas=95-14-7" "chebi=75331" "pubchem cid=7220" "chemspider=6950" "InChI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)" "computed SMILES=N1=NC=2C=CC=CC2N1" "accession=SM819701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8197" "exact mass=119.04835" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.167 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.29051702843194926" "computed normalized entropy=0.2644399952818244" "computed mass accuracy=0.192910618061978" "computed mass error=-2.3159999997801606E-5" "SPLASH=splash10-00di-0900000000-528ebf7ce90aaee406bc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1" "cas=941-57-1" "pubchem cid=30647" "chemspider=28443" "InChI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=NC=2C=CC=CC2S1" "accession=SM820101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8201" "exact mass=214.97108" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.085 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8821788459978903" "computed normalized entropy=0.5648449368129951" "computed mass accuracy=0.18048101106108594" "computed mass error=3.897999999935564E-5" "SPLASH=splash10-014i-0980000000-e2ecf03ab636a178e784" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1" "cas=941-57-1" "pubchem cid=30647" "chemspider=28443" "InChI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=NC=2C=CC=CC2S1" "accession=SM820151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8201" "exact mass=214.97108" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.986 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9090519953352065" "computed normalized entropy=0.8274547851975017" "computed mass accuracy=0.04215666398505054" "computed mass error=-9.020000021564556E-6" "SPLASH=splash10-03e9-0980000000-fb3af109a59a2eb76c24" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=NC(=O)C=C(C)N1" "cas=2814-20-2" "chebi=38629" "chemspider=16799" "pubchem cid=135444498" "InChI=InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" "computed SMILES=OC=1N=C(N=C(C1)C)C(C)C" "accession=SM820301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8203" "exact mass=152.09496" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.780 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6268076508184635" "computed normalized entropy=0.45214614471352915" "computed mass accuracy=0.2547579327594228" "computed mass error=-3.90039999729197E-5" "SPLASH=splash10-0udi-2900000000-1b2a14818ff5cf307c1c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=C1" "cas=5495-84-1" "pubchem cid=79633" "chemspider=71936" "InChI=InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3" "computed SMILES=O=C1C=2C=CC=CC2SC3=CC=C(C=C31)C(C)C" "accession=SM820403" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8204" "exact mass=254.07654" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.592 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7661865685144784" "computed normalized entropy=0.3937420075055579" "computed mass accuracy=0.04730994280914787" "computed mass error=-1.2067999989540112E-5" "SPLASH=splash10-0bt9-0090000000-ca28b1315baf655d4d62" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=SC1=NC2=CC=CC=C2N1" "cas=99-88-7" "pubchem cid=707035" "chemspider=616466" "InChI=InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)" "computed SMILES=SC1=NC=2C=CC=CC2N1" "accession=SM820501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8205" "exact mass=150.02517" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.318 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.36792668110900084" "computed normalized entropy=0.1890769115355194" "computed mass accuracy=0.2992205645115697" "computed mass error=-4.51919999875372E-5" "SPLASH=splash10-0udi-0900000000-fb98672233d1be54e37c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=SC1=NC2=CC=CC=C2S1" "cas=149-30-4" "chebi=34292" "kegg=C14437" "pubchem cid=697993" "chemspider=608157" "InChI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" "computed SMILES=SC1=NC=2C=CC=CC2S1" "accession=SM820603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8206" "exact mass=166.98634" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.244 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6011955436361938" "computed normalized entropy=0.2610959071460246" "computed mass accuracy=0.10214674844005543" "computed mass error=-1.7159999998739295E-5" "SPLASH=splash10-014i-0900000000-0da4c6bc714349ee773b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=SC1=NC2=CC=CC=C2S1" "cas=149-30-4" "chebi=34292" "kegg=C14437" "pubchem cid=697993" "chemspider=608157" "InChI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" "computed SMILES=SC1=NC=2C=CC=CC2S1" "accession=SM820653" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8206" "exact mass=166.98634" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.303 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3978268584984429" "computed normalized entropy=0.3621176120110069" "computed mass accuracy=0.20990594589114028" "computed mass error=3.4839999983660164E-5" "SPLASH=splash10-014i-0900000000-671d8a90e7541628f6ef" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCN1SC=CC1=O" "cas=25339-53-1" "chebi=81936" "kegg=C18752" "pubchem cid=33528" "chemspider=30932" "InChI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3" "computed SMILES=O=C1C=CSN1CCCCCCCC" "accession=SM821001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8210" "exact mass=213.11874" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.810 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1479645993510366" "computed normalized entropy=0.5899371047056527" "computed mass accuracy=0.0524364158340492" "computed mass error=-1.122799997688162E-5" "SPLASH=splash10-0w29-3950000000-3c390240cd034c607683" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCNC(=O)OC#CCI" "cas=55406-53-6" "pubchem cid=9921791" "chemspider=8097426" "InChI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)" "computed SMILES=ICC#COC(O)=NCCCC" "accession=SM821102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8211" "exact mass=280.99128" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.162 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9058939315134429" "computed normalized entropy=0.3197408106995942" "computed mass accuracy=0.16800083424015344" "computed mass error=4.7376000054555334E-5" "SPLASH=splash10-03di-2900000000-983b846e9e195f6b103d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)S(=O)(=O)C1=CC=C(N)C=C1" "cas=1709-59-7" "pubchem cid=74369" "chemspider=66962" "InChI=InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" "computed SMILES=O=S(=O)(C1=CC=C(N)C=C1)N(C)C" "accession=SM821201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8212" "exact mass=200.06195" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.250 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3238033669875748" "computed normalized entropy=0.516112867155283" "computed mass accuracy=0.12246530045892566" "computed mass error=-2.4623999991035816E-5" "SPLASH=splash10-0a4i-2900000000-ba6e1ef355ac69b7b41e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC2=NNN=C2C(=C1)O" "cas=26725-51-9" "chemspider=10607767" "pubchem cid=135399369" "InChI=InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)" "computed SMILES=OC1=CC=CC=2N=NNC12" "accession=SM821301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8213" "exact mass=135.04326178" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.742 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.38102999911069635" "computed normalized entropy=0.17341422585607238" "computed mass accuracy=0.27769100433539257" "computed mass error=-3.7779999985332324E-5" "SPLASH=splash10-000i-0900000000-914625819dfa0ebe7545" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=C(\C=C\C(O)=O)C=C1" "cas=830-09-1" "chebi=48541" "pubchem cid=699414" "chemspider=609479" "InChI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+" "computed SMILES=O=C(O)C=CC1=CC=C(OC)C=C1" "accession=SM821404" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8214" "exact mass=178.06299" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.637 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9823250365349693" "computed normalized entropy=0.34671763727069266" "computed mass accuracy=0.1665267776803954" "computed mass error=2.9820000037261707E-5" "SPLASH=splash10-03di-0900000000-2c4cab05840440c8ef92" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(=O)OC2=CC=CC=C12" "cas=607-71-6" "pubchem cid=11833" "chemspider=11340" "InChI=InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3" "computed SMILES=O=C1OC=2C=CC=CC2C(=C1)C" "accession=SM821501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8215" "exact mass=160.05243" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.732 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.312980800497253" "computed normalized entropy=0.5118934596808865" "computed mass accuracy=0.03412399253192281" "computed mass error=-5.495999999993728E-6" "SPLASH=splash10-03e9-0900000000-9578d765de3964597729" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=C2NN=NC2=C1" "cas=136-85-6" "chebi=83455" "pubchem cid=8705" "chemspider=8381" "InChI=InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)" "computed SMILES=N1=NC=2C=CC(=CC2N1)C" "accession=SM821601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8216" "exact mass=133.064" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.047 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5125261339059285" "computed normalized entropy=0.22258727178655185" "computed mass accuracy=0.19971462965589612" "computed mass error=2.6776000026984548E-5" "SPLASH=splash10-001i-0900000000-a6ae3b943d976a088de4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC1=CC=C2N=C(S)SC2=C1" "cas=120-53-6" "pubchem cid=719344" "chemspider=627838" "InChI=InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)" "computed SMILES=SC1=NC=2C=CC(OCC)=CC2S1" "accession=SM821703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8217" "exact mass=211.01256" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.973 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1360080485495614" "computed normalized entropy=0.41949297988907003" "computed mass accuracy=0.15049537818000927" "computed mass error=-3.1907999982649926E-5" "SPLASH=splash10-03di-0690000000-fa47e707a90ba53a949f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC1=CC=C2N=C(S)SC2=C1" "cas=120-53-6" "pubchem cid=719344" "chemspider=627838" "InChI=InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)" "computed SMILES=SC1=NC=2C=CC(OCC)=CC2S1" "accession=SM821753" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8217" "exact mass=211.01256" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.968 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4708222934796026" "computed normalized entropy=0.42856092029554727" "computed mass accuracy=0.09567377585113106" "computed mass error=2.0091999999749532E-5" "SPLASH=splash10-001i-0910000000-d84ce7635556b7973cef" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O" "pubchem cid=11315" "chemspider=21535662" "InChI=InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)" "computed SMILES=O=S(=O)(O)C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=C1" "accession=SM821801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8218" "exact mass=328.05178" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.403 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.182527450770708" "computed normalized entropy=0.5767489639547623" "computed mass accuracy=0.14020581724444758" "computed mass error=4.61360000372224E-5" "SPLASH=splash10-056r-0904000000-1c7aa0beaedad048a943" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O" "pubchem cid=11315" "chemspider=21535662" "InChI=InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)" "computed SMILES=O=S(=O)(O)C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=C1" "accession=SM821851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8218" "exact mass=328.05178" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.232 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4597656056608357" "computed normalized entropy=0.5264991500367905" "computed mass accuracy=0.005699530049507286" "computed mass error=-1.8639999552760855E-6" "SPLASH=splash10-00b9-1809000000-fcdf5c6f78bbc29f643a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1" "cas=6628-37-1" "pubchem cid=19988" "chemspider=18829" "InChI=InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)" "computed SMILES=O=C(C=1C=CC=CC1)C=2C=C(C(OC)=CC2O)S(=O)(=O)O" "accession=SM822051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8220" "exact mass=308.03546" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.276 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5274674376218929" "computed normalized entropy=0.4536184269939919" "computed mass accuracy=0.05503077578456719" "computed mass error=1.6896000033739256E-5" "SPLASH=splash10-0a4i-0039000000-2906928c028576eb0991" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(CC)C(=O)C1=CC(C)=CC=C1" "cas=134-62-3" "chebi=7071" "kegg=C10935" "pubchem cid=4284" "chemspider=4133" "InChI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3" "computed SMILES=O=C(C1=CC=CC(=C1)C)N(CC)CC" "accession=SM822301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8223" "exact mass=191.13101" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.143 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0591140526476877" "computed normalized entropy=0.45996738877108084" "computed mass accuracy=0.051192292238536365" "computed mass error=9.83600000381557E-6" "SPLASH=splash10-014l-0900000000-1791a943d7aa4656d861" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC" "cas=84-74-2" "chebi=34687" "kegg=C14214" "pubchem cid=3026" "chemspider=13837319" "InChI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" "computed SMILES=O=C(OCCCC)C=1C=CC=CC1C(=O)OCCCC" "accession=SM822401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8224" "exact mass=278.15181" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.194 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5793845576863251" "computed normalized entropy=0.2636892758539664" "computed mass accuracy=0.053073677455506695" "computed mass error=1.481600003216954E-5" "SPLASH=splash10-0002-0900000000-0b26194ced4d64df6a2f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1" "cas=838-85-7" "pubchem cid=13282" "chemspider=12722" "InChI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" "computed SMILES=O=P(O)(OC=1C=CC=CC1)OC=2C=CC=CC2" "accession=SM822501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8225" "exact mass=250.0395" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.185 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.724364228263008" "computed normalized entropy=0.5357038674623659" "computed mass accuracy=0.11367601582393502" "computed mass error=2.8538000009348252E-5" "SPLASH=splash10-0udi-2290000000-be72e31b72c268ffff00" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1" "cas=838-85-7" "pubchem cid=13282" "chemspider=12722" "InChI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" "computed SMILES=O=P(O)(OC=1C=CC=CC1)OC=2C=CC=CC2" "accession=SM822551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8225" "exact mass=250.0395" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.080 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.2402791123639146" "computed normalized entropy=0.21871147341271258" "computed mass accuracy=0.078150536516939" "computed mass error=-1.9462000039993654E-5" "SPLASH=splash10-0002-0090000000-1b8aa54c2722adaf977e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC" "cas=3089-11-0" "pubchem cid=62479" "chemspider=56259" "InChI=InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3" "computed SMILES=N=1C(=NC(=NC1N(COC)COC)N(COC)COC)N(COC)COC" "accession=SM822601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8226" "exact mass=390.22268" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.935 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5768557874800155" "computed normalized entropy=0.4839806829166517" "computed mass accuracy=0.10561562261751069" "computed mass error=4.132000003664871E-5" "SPLASH=splash10-004i-0961000000-6436ea721d379c509db7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC(C)OC(=O)N1CCCCC1CCO" "cas=119515-38-7" "pubchem cid=125098" "chemspider=111359" "InChI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3" "computed SMILES=O=C(OC(C)CC)N1CCCCC1CCO" "accession=SM822901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8229" "exact mass=229.16779" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.673 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.313779654957487" "computed normalized entropy=0.454536566574314" "computed mass accuracy=0.13209074309218052" "computed mass error=3.0404000000316955E-5" "SPLASH=splash10-001i-1900000000-3091ee70fee1b0a81638" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1" "cas=2528-16-7" "pubchem cid=31736" "chemspider=29430" "InChI=InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=O)OCC=2C=CC=CC2" "accession=SM823104" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8231" "exact mass=256.07356" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.598 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14741948038876956" "computed normalized entropy=0.1341869938188038" "computed mass accuracy=0.13561495057447281" "computed mass error=-3.486399998564593E-5" "SPLASH=splash10-0006-9000000000-fc0a770769824e31a85e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1" "cas=2528-16-7" "pubchem cid=31736" "chemspider=29430" "InChI=InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=O)OCC=2C=CC=CC2" "accession=SM823154" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8231" "exact mass=256.07356" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.562 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7693320012317217" "computed normalized entropy=0.6244965649846294" "computed mass accuracy=0.06718253252881123" "computed mass error=1.7135999996753526E-5" "SPLASH=splash10-0a59-0970000000-fa1c2407813f2b87e224" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=CC=CC=C1C(O)=O" "cas=2306-33-4" "chebi=70973" "pubchem cid=75318" "chemspider=67856" "InChI=InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=O)OCC" "accession=SM823251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8232" "exact mass=194.05791" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.186 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.25946786270175" "computed normalized entropy=0.7029223979736339" "computed mass accuracy=0.16990364191471963" "computed mass error=-3.280000001382177E-5" "SPLASH=splash10-0007-0900000000-e3be2058874e4c54fcba" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)COC(=O)C1=CC=CC=C1C(O)=O" "cas=30833-53-5" "pubchem cid=92272" "chemspider=83306" "InChI=InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=O)OCC(C)C" "accession=SM823305" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8233" "exact mass=222.08921" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.332 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.542875093462756" "computed normalized entropy=0.26106773505361686" "computed mass accuracy=0.06755820910013226" "computed mass error=1.5071999996507657E-5" "SPLASH=splash10-0002-0900000000-13d64e3eb0a1e3e235be" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)COC(=O)C1=CC=CC=C1C(O)=O" "cas=30833-53-5" "pubchem cid=92272" "chemspider=83306" "InChI=InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=O)OCC(C)C" "accession=SM823351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8233" "exact mass=222.08921" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.353 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6437401314600009" "computed normalized entropy=0.6228512404842822" "computed mass accuracy=0.1489402797081649" "computed mass error=-3.292800002441254E-5" "SPLASH=splash10-0089-0930000000-d249a5cd21193a8a3cd2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1" "cas=3622-84-2" "chebi=44237" "pubchem cid=19241" "chemspider=18156" "InChI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3" "computed SMILES=O=S(=O)(NCCCC)C=1C=CC=CC1" "accession=SM823401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8234" "exact mass=213.08235" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.859 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9254917027933725" "computed normalized entropy=0.6427449207632506" "computed mass accuracy=0.12013661568079036" "computed mass error=-2.5719999996454135E-5" "SPLASH=splash10-052g-5900000000-5d23dc1ef544f9511251" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNS(=O)(=O)C1=C(C)C=CC=C1" "cas=8047-99-2" "pubchem cid=14110" "chemspider=13488" "InChI=InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3" "computed SMILES=O=S(=O)(NCC)C=1C=CC=CC1C" "accession=SM823601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8236" "exact mass=199.0667" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.719 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6743478220331451" "computed normalized entropy=0.5792845911461107" "computed mass accuracy=0.12167498038081875" "computed mass error=2.434400002471193E-5" "SPLASH=splash10-0a4i-3900000000-ffc8e448ac3e7859c8ee" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)F" "cas=375-22-4" "chebi=39426" "pubchem cid=9777" "chemspider=9394" "InChI=InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)" "computed SMILES=O=C(O)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM823751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8237" "exact mass=213.98648" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.394 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.08722136400891863" "computed normalized entropy=0.125833829315238" "computed mass accuracy=0.0038125789962241245" "computed mass error=-8.120000245526171E-7" "SPLASH=splash10-014i-0900000000-b64bf77c7f1430d085de" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1" "cas=27503-81-7" "kegg=D10005" "pubchem cid=33919" "chemspider=31267" "InChI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" "computed SMILES=O=S(=O)(O)C1=CC=C2N=C(NC2=C1)C=3C=CC=CC3" "accession=SM823802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8238" "exact mass=274.04121" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.250 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7921024094760044" "computed normalized entropy=0.3303323620766857" "computed mass accuracy=0.03933851686815375" "computed mass error=1.0820000056810386E-5" "SPLASH=splash10-004i-0190000000-b10c1e57fd2019bc18c7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1" "cas=27503-81-7" "kegg=D10005" "pubchem cid=33919" "chemspider=31267" "InChI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" "computed SMILES=O=S(=O)(O)C1=CC=C2N=C(NC2=C1)C=3C=CC=CC3" "accession=SM823851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8238" "exact mass=274.04121" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.166 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7194220771975792" "computed normalized entropy=0.5189533315394923" "computed mass accuracy=0.1361735666982434" "computed mass error=-3.717999999253152E-5" "SPLASH=splash10-00dl-0690000000-0e948fdb1c99ee63de22" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1" "cas=79-94-7" "chebi=33217" "kegg=C13620" "pubchem cid=6618" "chemspider=6366" "InChI=InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" "computed SMILES=BrC=1C=C(C=C(Br)C1O)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C" "accession=SM824253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8242" "exact mass=539.75708" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.309 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5254795536019482" "computed normalized entropy=0.37905337303503844" "computed mass accuracy=0.003756845883774889" "computed mass error=-2.023999968514545E-6" "SPLASH=splash10-000i-0000090000-39566314d0720c7842f1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)NC1=CC=CC=C1" "cas=5/07/7426" "chebi=9473" "kegg=C11274" "pubchem cid=124579" "chemspider=110942" "InChI=InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)" "computed SMILES=ClC=1C(Cl)=C(Cl)C(C(O)=NC=2C=CC=CC2)=C(O)C1Cl" "accession=SM824351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8243" "exact mass=348.92309" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.383 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.96820100017398" "computed normalized entropy=0.49755688907014306" "computed mass accuracy=0.03789422616283621" "computed mass error=-1.3184000010824093E-5" "SPLASH=splash10-0002-0409000000-af50f6f859a031464809" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" "cas=78-51-3" "chebi=35038" "kegg=C14446" "pubchem cid=6540" "chemspider=6292" "InChI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" "computed SMILES=O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC" "accession=SM824402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8244" "exact mass=398.24334" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.460 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.084199696868163" "computed normalized entropy=0.6957229507013222" "computed mass accuracy=0.04062110359946036" "computed mass error=-1.621799998474671E-5" "SPLASH=splash10-0002-9886000000-29f7122bad71fa1f778d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1" "cas=101-20-2" "chebi=48347" "kegg=D06223" "pubchem cid=7547" "chemspider=7266" "InChI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" "computed SMILES=ClC1=CC=C(C=C1)NC(O)=NC2=CC=C(Cl)C(Cl)=C2" "accession=SM824552" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8245" "exact mass=313.97805" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.097 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4818176133629747" "computed normalized entropy=0.34755794070585977" "computed mass accuracy=0.09602173748993213" "computed mass error=3.0051999999614054E-5" "SPLASH=splash10-0a4i-0900000000-68ed903c2c78b374365e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(Cl)=CC=C1OC1=CC=C(Cl)C=C1Cl" "cas=3380-34-5" "chebi=164200" "kegg=C12059" "pubchem cid=5564" "chemspider=5363" "InChI=InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" "computed SMILES=ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1" "accession=SM824651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8246" "exact mass=287.95116" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.097 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3076191967118012" "computed normalized entropy=0.44380068957836216" "computed mass accuracy=0.047033583945215" "computed mass error=1.349600000821738E-5" "SPLASH=splash10-000i-0090000000-901f5a26f0a84efe9ab9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC(C)COP(=O)(OCC(C)C)OCC(C)C" "cas=126-71-6" "pubchem cid=31355" "chemspider=29088" "InChI=InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" "computed SMILES=O=P(OCC(C)C)(OCC(C)C)OCC(C)C" "accession=SM824801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8248" "exact mass=266.1647" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.062 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.40617964421069264" "computed normalized entropy=0.19533111947093662" "computed mass accuracy=0.10489871712698302" "computed mass error=2.802600005225031E-5" "SPLASH=splash10-0002-9000000000-5980b2c2bbabd790ddb9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1" "cas=115-86-6" "chebi=35033" "kegg=C14235" "pubchem cid=8289" "chemspider=7988" "InChI=InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" "computed SMILES=O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2)OC=3C=CC=CC3" "accession=SM824902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8249" "exact mass=326.0708" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.720 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0471477775777918" "computed normalized entropy=0.5409738875739467" "computed mass accuracy=0.0868599883952358" "computed mass error=2.8409999970335775E-5" "SPLASH=splash10-004i-1339000000-1812ec3be1b88a87af1c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1" "cas=791-28-6" "chebi=36601" "pubchem cid=13097" "chemspider=12549" "InChI=InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" "computed SMILES=O=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3" "accession=SM825001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8250" "exact mass=278.08605" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.128 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1056708019140533" "computed normalized entropy=0.4082903638433407" "computed mass accuracy=0.09935745501356519" "computed mass error=-2.772999999933745E-5" "SPLASH=splash10-004i-0090000000-a186e953a4daaf8a3653" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClCCOP(=O)(OCCCl)OCCCl" "cas=115-96-8" "chebi=35037" "kegg=C14445" "pubchem cid=8295" "chemspider=7994" "InChI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" "computed SMILES=O=P(OCCCl)(OCCCl)OCCCl" "accession=SM825201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8252" "exact mass=283.95388" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.099 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8233863173019227" "computed normalized entropy=0.7337846343070814" "computed mass accuracy=0.15955154602561153" "computed mass error=4.546600001731349E-5" "SPLASH=splash10-03ka-9450000000-840032df3aa0d08935f7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=CC=C(O)C=C1" "cas=51-78-5" "chebi=17602" "kegg=C02372" "pubchem cid=403" "chemspider=392" "InChI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" "computed SMILES=OC1=CC=C(N)C=C1" "accession=SM825501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8255" "exact mass=109.05276" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.482 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9467300004742868" "computed normalized entropy=0.4111596150582457" "computed mass accuracy=0.3620207159711889" "computed mass error=-3.984399999978905E-5" "SPLASH=splash10-03di-2900000000-1d20b6ad92e8fe4dcb55" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(Br)C=C1" "cas=103-88-8" "pubchem cid=7683" "chemspider=7399" "InChI=InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" "computed SMILES=BrC1=CC=C(N=C(O)C)C=C1" "accession=SM825601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8256" "exact mass=212.97893" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.693 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1634360775608494" "computed normalized entropy=0.5295025777343744" "computed mass accuracy=0.009234240305985696" "computed mass error=-1.9759999929647165E-6" "SPLASH=splash10-01ox-9470000000-407b6bf24a4ee775e942" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(Br)C=C1" "cas=103-88-8" "pubchem cid=7683" "chemspider=7399" "InChI=InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" "computed SMILES=BrC1=CC=C(N=C(O)C)C=C1" "accession=SM825651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8256" "exact mass=212.97893" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.720 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5763288129892578" "computed normalized entropy=0.831466720421025" "computed mass accuracy=0.2357674330612446" "computed mass error=-4.9976000013884914E-5" "SPLASH=splash10-03di-0390000000-0e68656b64556f063fbc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=NC1=CC=C(Cl)C=C1" "cas=106-47-8" "chebi=20331" "kegg=C14450" "pubchem cid=7812" "chemspider=13869339" "InChI=InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" "computed SMILES=ClC1=CC=C(N)C=C1" "accession=SM825801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8258" "exact mass=127.01888" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.087 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6901388723989086" "computed normalized entropy=0.3318866429115355" "computed mass accuracy=0.36811215208772907" "computed mass error=4.712800000561401E-5" "SPLASH=splash10-004i-3900000000-fdd14d25d3168dfa42f3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=NC=N1" "cas=3438-46-8" "pubchem cid=18922" "chemspider=17867" "InChI=InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3" "computed SMILES=N=1C=NC(=CC1)C" "accession=SM826401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8264" "exact mass=94.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.936 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.18071731220517856" "computed normalized entropy=0.13035998506059682" "computed mass accuracy=0.27149054710200343" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-0002-9000000000-1581e97ee976d5b8c8b2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1CCCCC1" "cas=62-53-3" "chebi=15773" "kegg=C00571" "pubchem cid=7965" "chemspider=7677" "InChI=InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" "computed SMILES=NC1CCCCC1" "accession=SM826601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8266" "exact mass=99.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.501 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9433359168242306" "computed normalized entropy=0.5861275601477147" "computed mass accuracy=0.24556472196604665" "computed mass error=2.4584000001937056E-5" "SPLASH=splash10-001i-9200000000-784fd5e818b551146b97" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC=C2C(C=CC3=NC4=C(C=CC5=CC=CC=C45)C=C23)=C1" "cas=226-36-8" "chebi=82310" "kegg=C19219" "pubchem cid=9183" "chemspider=8828" "InChI=InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H" "computed SMILES=N=1C2=CC=C3C=CC=CC3=C2C=C4C=CC=5C=CC=CC5C14" "accession=SM826701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8267" "exact mass=279.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.107 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.04188604124576531" "computed normalized entropy=0.03812631779000523" "computed mass accuracy=0.08776486256503911" "computed mass error=2.4583999959304492E-5" "SPLASH=splash10-001i-0090000000-4a3e47f756c6192f1bc1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1" "cas=84-62-8" "chebi=34693" "kegg=C14529" "pubchem cid=6777" "chemspider=6519" "InChI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2" "computed SMILES=O=C(OC1CCCCC1)C=2C=CC=CC2C(=O)OC3CCCCC3" "accession=SM827002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8270" "exact mass=330.18311" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.107 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.01149144415087" "computed normalized entropy=0.4218246958594018" "computed mass accuracy=0.04434911163360645" "computed mass error=1.4688000021578773E-5" "SPLASH=splash10-0002-0900000000-323aabb78a0f17636216" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=CC=C(N)C=C1" "cas=94-09-7" "chebi=116735" "kegg=D00552" "pubchem cid=2337" "chemspider=13854242" "InChI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" "computed SMILES=O=C(OCC)C1=CC=C(N)C=C1" "accession=SM827301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8273" "exact mass=165.07898" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.762 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3572464481972348" "computed normalized entropy=0.5461961511966771" "computed mass accuracy=0.27340003362955956" "computed mass error=4.540800000540912E-5" "SPLASH=splash10-000i-2900000000-89639c79865df34d7081" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1" "cas=518-83-2" "chebi=37502" "pubchem cid=196978" "chemspider=170598" "InChI=InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC(O)=CC13" "accession=SM827751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8277" "exact mass=240.04226" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.591 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.762437767874375" "computed normalized entropy=0.3666550622329372" "computed mass accuracy=0.07222373283796342" "computed mass error=1.7263999978922584E-5" "SPLASH=splash10-000i-0190000000-f0cb95627113225597cc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1c2ccccc2-c2cccc3cccc1c23" "cas=82-05-3" "pubchem cid=6697" "chemspider=6442" "InChI=InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H" "computed SMILES=O=C1C=2C=CC=CC2C=3C=CC=C4C=CC=C1C43" "accession=SM828202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8282" "exact mass=230.07316" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.359 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.22273989816963266" "computed normalized entropy=0.16067287324872087" "computed mass accuracy=0.17716777360172697" "computed mass error=-4.093999999099651E-5" "SPLASH=splash10-001i-0090000000-ab5a6c0ea9c6fb83eb04" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34" "cas=189-92-4" "pubchem cid=12435805" "chemspider=19953113" "InChI=InChI=1S/C19H11N/c1-3-12-6-7-14-11-15-5-2-10-20-19(15)16-9-8-13(4-1)17(12)18(14)16/h1-11H" "computed SMILES=N=1C=CC=C2C=C3C=CC4=CC=CC=5C=CC(C12)=C3C45" "accession=SM828302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8283" "exact mass=253.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.058 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.12783929202663888" "computed normalized entropy=0.11636433830685018" "computed mass accuracy=0.09977315693739615" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-0udi-0090000000-a0c6c86c533c7d614a48" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1cccc2C(=O)c3ccccc3C(=O)c12" "cas=129-43-1" "chebi=28877" "kegg=C02980" "pubchem cid=8512" "chemspider=8198" "InChI=InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=CC13" "accession=SM828451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8284" "exact mass=224.04734" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.747 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.22236825031084975" "computed normalized entropy=0.3208095719746186" "computed mass accuracy=0.14295187282056396" "computed mass error=3.188400000908587E-5" "SPLASH=splash10-00di-0090000000-9ad379bebb31573fadc6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=Oc1ccc2C(=O)c3ccccc3C(=O)c2c1" "cas=605-32-3" "chebi=37482" "pubchem cid=11796" "chemspider=11303" "InChI=InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C3=CC(O)=CC=C13" "accession=SM828951" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8289" "exact mass=224.04734" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.747 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.22236825031084975" "computed normalized entropy=0.3208095719746186" "computed mass accuracy=0.14295187282056396" "computed mass error=3.188400000908587E-5" "SPLASH=splash10-00di-0090000000-9ad379bebb31573fadc6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" "cas=56-57-5" "chebi=16907" "kegg=C03474" "pubchem cid=5955" "chemspider=5740" "InChI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" "computed SMILES=O=N(=O)C1=CC=N(=O)C=2C=CC=CC12" "accession=SM829401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8294" "exact mass=190.03784" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.555 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1687074911581514" "computed normalized entropy=0.6202496213817904" "computed mass accuracy=0.0944907771676307" "computed mass error=-1.8051999973067723E-5" "SPLASH=splash10-0007-0900000000-d83c065897842726f4f9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=c1cccc2[nH]c3ccccc3cc12" "cas=6322-52-7" "pubchem cid=225737" "chemspider=196262" "InChI=InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,14H" "computed SMILES=O=C1C=CC=C2NC=3C=CC=CC3C=C12" "accession=SM830402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8304" "exact mass=195.06841" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.081 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.045897295020589805" "computed normalized entropy=0.041777518323805454" "computed mass accuracy=0.05146991710343048" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-0002-0900000000-3a5651adacae56273b5c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=c1cccc2[nH]c3ccccc3cc12" "cas=6322-52-7" "pubchem cid=225737" "chemspider=196262" "InChI=InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,14H" "computed SMILES=O=C1C=CC=C2NC=3C=CC=CC3C=C12" "accession=SM830451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8304" "exact mass=195.06841" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.135 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.19534053963377046" "computed mass error=-3.790799999592309E-5" "SPLASH=splash10-0006-0900000000-c577bcd5fc59b847ad0e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=c1ccc2nc3c(ccc4ccccc34)cc2c1" "cas=225-51-4" "chebi=82398" "kegg=C19338" "pubchem cid=9181" "chemspider=8826" "InChI=InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H" "computed SMILES=N=1C=2C=CC=CC2C=C3C=CC=4C=CC=CC4C13" "accession=SM830601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8306" "exact mass=229.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.547 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.030464970593918277" "computed normalized entropy=0.027730411272617512" "computed mass accuracy=0.11017990717989239" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-001i-0090000000-016ae984cbdd1900812d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21" "cas=224-42-0" "chebi=82311" "kegg=C19220" "pubchem cid=9177" "chemspider=8822" "InChI=InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H" "computed SMILES=N=1C=2C=CC=3C=CC=CC3C2C=C4C1C=CC5=CC=CC=C54" "accession=SM830901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8309" "exact mass=279.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.118 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.056339110244509674" "computed normalized entropy=0.05128206813780661" "computed mass accuracy=0.08776486256503911" "computed mass error=2.4583999959304492E-5" "SPLASH=splash10-001i-0090000000-0023048bdea8911e0b8c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=c1n[nH]c2ccccc12" "cas=271-44-3" "chebi=36669" "pubchem cid=9221" "chemspider=8866" "InChI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" "computed SMILES=N1=CC=2C=CC=CC2N1" "accession=SM831203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8312" "exact mass=118.0531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.347 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.2592425389064412" "computed normalized entropy=0.18700396263389346" "computed mass accuracy=0.21676392825603885" "computed mass error=2.5808000003735287E-5" "SPLASH=splash10-014i-0900000000-350aded0297e8ecce800" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1" "cas=106105-17-3" "chebi=76290" "kegg=C16038" "pubchem cid=1530" "chemspider=1476" "InChI=InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)" "computed SMILES=N=C1NC=2N=CC(=CC2N1C)C3=CC=CC=C3" "accession=SM831701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8317" "exact mass=224.1062" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.987 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.28682422019512016" "computed normalized entropy=0.12456617610694391" "computed mass accuracy=0.12267589465412485" "computed mass error=2.761600001122133E-5" "SPLASH=splash10-004i-0090000000-f3cfae76fa7ac8760463" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1" "cas=106105-17-3" "chebi=76290" "kegg=C16038" "pubchem cid=1530" "chemspider=1476" "InChI=InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)" "computed SMILES=N=C1NC=2N=CC(=CC2N1C)C3=CC=CC=C3" "accession=SM831754" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8317" "exact mass=224.1062" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.958 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.0913675504885899" "computed mass error=-2.0384000009698866E-5" "SPLASH=splash10-00di-0090000000-efb76bf58f3994016cf1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O" "cas=56-75-7" "chebi=17698" "kegg=D00104" "pubchem cid=5959" "chemspider=5744" "InChI=InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" "computed SMILES=O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO" "accession=SM831806" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8318" "exact mass=322.01233" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.853 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0102047556194163" "computed normalized entropy=0.650332302435832" "computed mass accuracy=0.008804419103006958" "computed mass error=-2.843999936885666E-6" "SPLASH=splash10-0600-0592000000-129db104bb506af06de0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O" "cas=56-75-7" "chebi=17698" "kegg=D00104" "pubchem cid=5959" "chemspider=5744" "InChI=InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" "computed SMILES=O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO" "accession=SM831851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8318" "exact mass=322.01233" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.873 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0901421005802674" "computed normalized entropy=0.7098608989247857" "computed mass accuracy=0.1531315235973316" "computed mass error=4.915600004551379E-5" "SPLASH=splash10-0uk9-0923000000-86308db0ec59b40b1533" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1" "cas=59333-67-4" "chebi=5118" "kegg=D00326" "pubchem cid=3386" "chemspider=3269" "InChI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3" "computed SMILES=FC(F)(F)C1=CC=C(OC(C=2C=CC=CC2)CCNC)C=C1" "accession=SM832103" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8321" "exact mass=309.13405" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.210 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6299228623090218" "computed normalized entropy=0.9087865895958072" "computed mass accuracy=0.08014411471470087" "computed mass error=-2.4855999924966454E-5" "SPLASH=splash10-03di-0409000000-03f5678c6178e634f254" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1" "cas=93413-46-8" "chebi=9943" "kegg=C07187" "pubchem cid=5656" "chemspider=5454" "InChI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" "computed SMILES=OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C" "accession=SM832201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8322" "exact mass=277.20418" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.004 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4813523427613666" "computed normalized entropy=0.5613187429230002" "computed mass accuracy=0.1613736312837157" "computed mass error=4.489600001988947E-5" "SPLASH=splash10-0a4i-9260000000-0b8e3be9620e0271d683" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=C(C=C(C=C1)N=C=O)N=C=O" "cas=584-84-9" "chebi=53556" "pubchem cid=11443" "chemspider=13835351" "InChI=InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" "computed SMILES=O=C=NC1=CC=C(C(N=C=O)=C1)C" "accession=SM832302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8323" "exact mass=174.04293" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.033 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0161850302869713" "computed normalized entropy=0.6430198531524032" "computed mass accuracy=0.01960580450492407" "computed mass error=-3.431999999747859E-6" "SPLASH=splash10-004i-0900000000-209b0760b9768b630671" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12" "cas=25892-63-1" "chebi=1905" "kegg=C11585" "pubchem cid=84843" "chemspider=76536" "InChI=InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)" "computed SMILES=O=C1OC=2C=C(OS(=O)(=O)O)C=CC2C(=C1)C" "accession=SM832451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8324" "exact mass=256.00416" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.138 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5112987655837384" "computed normalized entropy=0.31768778505438244" "computed mass accuracy=0.0667615959876701" "computed mass error=1.7024000015908314E-5" "SPLASH=splash10-004i-0910000000-40c2d0c66e551f426494" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)[C@@H]1CCC2=O" "cas=2479-90-5" "kegg=C11133" "lipidmaps=LMST05010011" "pubchem cid=115255" "chemspider=103124" "InChI=InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1" "computed SMILES=O=C(O)C1OC(OC2=CC=C3C(=C2)CCC4C3CCC5(C(=O)CCC45)C)C(O)C(O)C1O" "accession=SM832552" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8325" "exact mass=446.19407" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.067 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0523371348723733" "computed normalized entropy=0.5060671886078911" "computed mass accuracy=0.01814968455134153" "computed mass error=8.079999986421171E-6" "SPLASH=splash10-00kb-0150900000-78a9ec4beb4fe22a8735" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O" "pubchem cid=699" "chemspider=679" "InChI=InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)" "computed SMILES=O=C1CCC2C3CCC4=CC(OS(=O)(=O)O)=CC=C4C3CCC12C" "accession=SM832651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8326" "exact mass=350.11879" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.202 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6879782745548753" "computed normalized entropy=0.49627142246983214" "computed mass accuracy=0.05386244805825212" "computed mass error=-1.8804000035288482E-5" "SPLASH=splash10-00kb-0059000000-48af526a23f581a19f0a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(=O)OC2=CC(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12" "pubchem cid=2733792" "chemspider=2015562" "InChI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12+,13+,14-,16+/m0/s1" "computed SMILES=O=C(O)C1OC(OC=2C=CC3=C(OC(=O)C=C3C)C2)C(O)C(O)C1O" "accession=SM832751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8327" "exact mass=352.07943" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.946 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6542733861824329" "computed normalized entropy=0.2977726505206099" "computed mass accuracy=0.12506829082221907" "computed mass error=4.390800000919626E-5" "SPLASH=splash10-004i-0901000000-d8348c023cec1e45f249" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1C=NC(=C1SC1=C2NC=NC2=NC=N1)[N+]([O-])=O" "cas=446-86-6" "chebi=2948" "kegg=D00238" "pubchem cid=2265" "chemspider=2178" "InChI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)" "computed SMILES=O=N(=O)C=1N=CN(C1SC2=NC=NC=3NC=NC23)C" "accession=SM832851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8328" "exact mass=277.03819" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.705 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7727410453742108" "computed normalized entropy=0.39711034229887526" "computed mass accuracy=0.06326827921190735" "computed mass error=-1.7464000052314077E-5" "SPLASH=splash10-004i-0390000000-0d11d23373539cfb283c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O" "cas=117-59-9" "pubchem cid=67025" "chemspider=60378" "InChI=InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)" "computed SMILES=O=S(=O)(O)C=1C=CC=C2C(O)=CC=CC21" "accession=SM833051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8330" "exact mass=224.01433" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.371 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4926286684353142" "computed normalized entropy=0.3060874014644447" "computed mass accuracy=0.20745527841665784" "computed mass error=4.626400001939146E-5" "SPLASH=splash10-00di-0190000000-3aa4141b3b1cf11904b3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1" "cas=131-55-5" "pubchem cid=8571" "chemspider=8253" "InChI=InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H" "computed SMILES=O=C(C1=CC=C(O)C=C1O)C2=CC=C(O)C=C2O" "accession=SM833151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8331" "exact mass=246.05282" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.846 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.259683629537318" "computed normalized entropy=0.4911144252703663" "computed mass accuracy=0.1935150818404812" "computed mass error=-4.741999998714164E-5" "SPLASH=splash10-000j-0950000000-24d74787355c294d52a4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1" "cas=131-56-6" "chebi=34240" "kegg=C14215" "pubchem cid=8572" "chemspider=8254" "InChI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H" "computed SMILES=O=C(C=1C=CC=CC1)C2=CC=C(O)C=C2O" "accession=SM833201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8332" "exact mass=214.06299" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.635 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0659035704364166" "computed normalized entropy=0.5477660779732733" "computed mass accuracy=0.13865233850169786" "computed mass error=2.9820000037261707E-5" "SPLASH=splash10-00kr-0940000000-7006e7c70a9657b678ac" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1" "cas=131-56-6" "chebi=34240" "kegg=C14215" "pubchem cid=8572" "chemspider=8254" "InChI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H" "computed SMILES=O=C(C=1C=CC=CC1)C2=CC=C(O)C=C2O" "accession=SM833251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8332" "exact mass=214.06299" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.566 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9860937338034225" "computed normalized entropy=0.4487905988193988" "computed mass accuracy=0.08532979865668222" "computed mass error=-1.817999998365849E-5" "SPLASH=splash10-03di-0490000000-5013ceff28d20b1f62bd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C" "cas=73590-58-6" "chebi=7772" "kegg=D00455" "pubchem cid=4594" "chemspider=4433" "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)" "computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "accession=SM833401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8334" "exact mass=345.11471" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.222 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0972178838348086" "computed normalized entropy=0.7000685282689736" "computed mass accuracy=0.03331773198599454" "computed mass error=1.1532000030456402E-5" "SPLASH=splash10-0002-0900000000-f74adb7f41e2d390b602" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C" "cas=73590-58-6" "chebi=7772" "kegg=D00455" "pubchem cid=4594" "chemspider=4433" "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)" "computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "accession=SM833453" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8334" "exact mass=345.11471" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.138 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9592670538439141" "computed normalized entropy=0.6919649107343906" "computed mass accuracy=0.10597854047569308" "computed mass error=-3.6468000018885505E-5" "SPLASH=splash10-002f-0900000000-412912cbbcdbd1b34699" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1" "cas=630-63-7" "chebi=46936" "kegg=D08282" "pubchem cid=2998" "chemspider=2891" "InChI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)" "computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCCCCC" "accession=SM833501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8335" "exact mass=293.19909" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.829 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5521875422602134" "computed normalized entropy=0.23028009126345386" "computed mass accuracy=0.10290734674075037" "computed mass error=3.0276000018147897E-5" "SPLASH=splash10-000i-0900000000-8458eb835ff534a3139b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC" "cas=102625-70-7" "chebi=7915" "kegg=C11806" "pubchem cid=4679" "chemspider=4517" "InChI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" "computed SMILES=O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC" "accession=SM833601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8336" "exact mass=383.07513" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.773 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7021867403775044" "computed normalized entropy=0.5428766960340543" "computed mass accuracy=0.02447391499942026" "computed mass error=-9.400000010373333E-6" "SPLASH=splash10-0udr-0950000000-507be5cae74281c438b7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC" "cas=102625-70-7" "chebi=7915" "kegg=C11806" "pubchem cid=4679" "chemspider=4517" "InChI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" "computed SMILES=O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC" "accession=SM833651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8336" "exact mass=383.07513" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.646 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0754372651417192" "computed normalized entropy=0.38788200230178693" "computed mass accuracy=0.11149850567185232" "computed mass error=4.259999991518271E-5" "SPLASH=splash10-004i-0290000000-2953e2577582bbfe2ad8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1" "cas=514-10-3" "chebi=28987" "kegg=C06087" "lipidmaps=LMPR0104050001" "pubchem cid=10569" "chemspider=10127" "InChI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" "computed SMILES=O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12" "accession=SM833703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8337" "exact mass=302.22458" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.844 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.8245836997319773" "computed normalized entropy=0.8225376309040335" "computed mass accuracy=0.14444390585050965" "computed mass error=4.380000001447115E-5" "SPLASH=splash10-0kmi-2912000000-40590a8fa4518924c910" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O" "cas=119-79-9" "pubchem cid=8408" "chemspider=8101" "InChI=InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)" "computed SMILES=O=S(=O)(O)C=1C=CC=2C(N)=CC=CC2C1" "accession=SM834151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8341" "exact mass=223.03031" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.803 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.474553336010118" "computed normalized entropy=0.2948565659748922" "computed mass accuracy=0.17182003660593306" "computed mass error=-3.814799998735907E-5" "SPLASH=splash10-00di-0190000000-516644fdcace34d81659" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=BrC1=CC2=C(NC(=O)C=C2)C=C1" "cas=1810-66-8" "pubchem cid=12378943" "chemspider=10691564" "InChI=InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)" "computed SMILES=O=C1C=CC=2C=C(Br)C=CC2N1" "accession=SM834202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8342" "exact mass=222.96328" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.964 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4061749467008823" "computed normalized entropy=0.292993290669351" "computed mass accuracy=0.21470675168874684" "computed mass error=4.808799999977964E-5" "SPLASH=splash10-00di-0090000000-83796d15ff43382b1fb8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O" "cas=958887-39-3" "chebi=31348" "kegg=D01223" "pubchem cid=60953" "chemspider=54916" "InChI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1" "computed SMILES=O=C1N=C(N=C(O)OCCCCC)C(F)=CN1C2OC(C)C(O)C2O" "accession=SM834302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8343" "exact mass=359.14926" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.588 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2233780515623032" "computed normalized entropy=0.5883204827071125" "computed mass accuracy=0.11007437051913137" "computed mass error=-3.964400002587354E-5" "SPLASH=splash10-007o-0960000000-eeaa7c678c405b7f7e1f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O" "cas=958887-39-3" "chebi=31348" "kegg=D01223" "pubchem cid=60953" "chemspider=54916" "InChI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1" "computed SMILES=O=C1N=C(N=C(O)OCCCCC)C(F)=CN1C2OC(C)C(O)C2O" "accession=SM834351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8343" "exact mass=359.14926" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.634 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2632266325838242" "computed normalized entropy=0.39748434105205865" "computed mass accuracy=0.03450028188965807" "computed mass error=1.235599995652592E-5" "SPLASH=splash10-0pb9-0609000000-cd05885e7f4f8d1853ec" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1ccc(c(c1)C)S(=O)(=O)O" "cas=88-61-9" "pubchem cid=6938" "chemspider=6672" "InChI=InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=CC=C(C=C1C)C" "accession=SM834451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8344" "exact mass=186.03507" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.209 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.05847769918027819" "computed mass error=1.0820000028388677E-5" "SPLASH=splash10-000i-0900000000-a3cf946a952e1a022d80" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O" "cas=76-73-3" "chebi=9073" "kegg=D00430" "pubchem cid=5193" "chemspider=5005" "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)" "computed SMILES=O=C1N=C(O)C(C(O)=N1)(CC=C)C(C)CCC" "accession=SM834653" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8346" "exact mass=238.13174" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.048 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4668899134670617" "computed normalized entropy=0.6735797628000072" "computed mass accuracy=0.14154589680096802" "computed mass error=3.356400000598114E-5" "SPLASH=splash10-000i-0190000000-db13804e78045568d611" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O" "cas=81-81-2" "chebi=87732" "kegg=D08682" "pubchem cid=54678486" "chemspider=10442445" "InChI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" "computed SMILES=O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C" "accession=SM834702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8347" "exact mass=308.10486" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.299 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9435943996799714" "computed normalized entropy=0.5771974004694973" "computed mass accuracy=0.11320165078053139" "computed mass error=-3.49919999962367E-5" "SPLASH=splash10-0ik9-0942000000-5864f2d15892753d6a8b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O" "cas=81-81-2" "chebi=87732" "kegg=D08682" "pubchem cid=54678486" "chemspider=10442445" "InChI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" "computed SMILES=O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C" "accession=SM834752" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8347" "exact mass=308.10486" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.306 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2060087895022296" "computed normalized entropy=0.44534210961501713" "computed mass accuracy=0.05538304430305791" "computed mass error=1.700799998616276E-5" "SPLASH=splash10-0bt9-0539000000-5b1c7c6c812ba72325e3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(=O)C=C(O1)C1=CC=CC=C1" "cas=1013-99-6" "pubchem cid=120521" "chemspider=107597" "InChI=InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3" "computed SMILES=O=C1C=C(OC(=C1)C)C=2C=CC=CC2" "accession=SM834801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8348" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.340 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14995037217039422" "computed normalized entropy=0.06512261919294114" "computed mass accuracy=0.2375512761730381" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-000i-0900000000-3252d622aa2b94118ece" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(=O)C=C(O1)C1=CC=CC=C1" "cas=1013-99-6" "pubchem cid=120521" "chemspider=107597" "InChI=InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3" "computed SMILES=O=C1C=C(OC(=C1)C)C=2C=CC=CC2" "accession=SM834853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8348" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.060 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.34433537080853277" "computed normalized entropy=0.16559031062271087" "computed mass accuracy=0.019236921111000418" "computed mass error=-3.5600000103386265E-6" "SPLASH=splash10-000i-0900000000-4eace0680de73d9aeeac" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(=CC=C1)C1=CC(O)=CC=C1" "cas=612-76-0" "pubchem cid=69165" "chemspider=62380" "InChI=InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H" "computed SMILES=OC=1C=CC=C(C1)C=2C=CC=C(O)C2" "accession=SM835001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8350" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.340 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14995037217039422" "computed normalized entropy=0.06512261919294114" "computed mass accuracy=0.2375512761730381" "computed mass error=4.444000001058157E-5" "SPLASH=splash10-000i-0900000000-3252d622aa2b94118ece" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(=CC=C1)C1=CC(O)=CC=C1" "cas=612-76-0" "pubchem cid=69165" "chemspider=62380" "InChI=InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H" "computed SMILES=OC=1C=CC=C(C1)C=2C=CC=C(O)C2" "accession=SM835053" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8350" "exact mass=186.06808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.060 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.34433537080853277" "computed normalized entropy=0.16559031062271087" "computed mass accuracy=0.019236921111000418" "computed mass error=-3.5600000103386265E-6" "SPLASH=splash10-000i-0900000000-4eace0680de73d9aeeac" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=CC=CC=C1C(=O)OCC" "cas=84-66-2" "chebi=34698" "kegg=D03804" "pubchem cid=6781" "chemspider=13837303" "InChI=InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" "computed SMILES=O=C(OCC)C=1C=CC=CC1C(=O)OCC" "accession=SM835301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8353" "exact mass=222.08921" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.441 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7291205865097572" "computed normalized entropy=0.3506328847892264" "computed mass accuracy=0.06755820910013226" "computed mass error=1.5071999996507657E-5" "SPLASH=splash10-0002-0900000000-adbdc25fa7d0fdb4f868" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl" "cas=70-30-4" "chebi=5693" "kegg=C08039" "pubchem cid=3598" "chemspider=3472" "InChI=InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2" "computed SMILES=ClC=1C=C(Cl)C(O)=C(C1Cl)CC=2C(Cl)=C(Cl)C=C(Cl)C2O" "accession=SM835553" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8355" "exact mass=403.8499" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.274 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2626036435128267" "computed normalized entropy=0.5746356820036712" "computed mass accuracy=0.04843579103697742" "computed mass error=-1.951199999439268E-5" "SPLASH=splash10-0udl-0902800000-eab954bdd46ef95ea0e6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C" "cas=51235-04-2" "chebi=5705" "kegg=C10926" "pubchem cid=39965" "chemspider=36542" "InChI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3" "computed SMILES=O=C1N=C(N(C(=O)N1C2CCCCC2)C)N(C)C" "accession=SM835601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8356" "exact mass=252.15863" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.035 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2184273601572666" "computed normalized entropy=0.49033124051610416" "computed mass accuracy=0.007425960546114784" "computed mass error=-1.879999985021641E-6" "SPLASH=splash10-00di-2920000000-190127b0641756c22851" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1CC2=CC=CC=C2N1" "cas=496-15-1" "chebi=43295" "pubchem cid=10328" "chemspider=9905" "InChI=InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" "computed SMILES=C=1C=CC2=C(C1)NCC2" "accession=SM836003" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8360" "exact mass=119.0735" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.424 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.2507316239721287" "computed normalized entropy=0.11411287974764071" "computed mass accuracy=0.2057947648443129" "computed mass error=2.471199999831697E-5" "SPLASH=splash10-00di-0900000000-fe0d576d734c9add38f4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC(=O)C1=CN=CC=N1" "cas=6164-79-0" "pubchem cid=72662" "chemspider=65523" "InChI=InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3" "computed SMILES=O=C(OC)C1=NC=CN=C1" "accession=SM836401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8364" "exact mass=138.04293" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.389 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.343794360726132" "computed normalized entropy=0.49622210111880166" "computed mass accuracy=0.024681733645459406" "computed mass error=-3.431999999747859E-6" "SPLASH=splash10-002b-7900000000-2b6c3733dc28d4c755d6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1COCCN1" "cas=110-91-8" "chebi=34856" "kegg=C14452" "pubchem cid=8083" "chemspider=13837537" "InChI=InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" "computed SMILES=O1CCNCC1" "accession=SM836501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8365" "exact mass=87.06841" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.405 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4945292606581241" "computed normalized entropy=0.30726830580882875" "computed mass accuracy=0.11458325050581938" "computed mass error=1.0091999996575396E-5" "SPLASH=splash10-000i-9000000000-ef7788592c659129990d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1" "cas=135-88-6" "chebi=34877" "kegg=C14694" "pubchem cid=8679" "chemspider=8355" "InChI=InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H" "computed SMILES=C=1C=CC(=CC1)NC=2C=CC=3C=CC=CC3C2" "accession=SM836601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8366" "exact mass=219.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.814 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.199625171981994" "computed normalized entropy=0.4150418259190208" "computed mass accuracy=0.11168854422881755" "computed mass error=2.458400001614791E-5" "SPLASH=splash10-00di-0390000000-92378018db10ff7f51f3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1N=NN=C1C1=CC=CC=C1" "cas=18039-42-4" "pubchem cid=87425" "chemspider=78860" "InChI=InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)" "computed SMILES=N1=NC(=NN1)C2=CC=CC=C2" "accession=SM836801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8368" "exact mass=146.05925" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.801 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5672553429917505" "computed normalized entropy=0.24635586529145367" "computed mass accuracy=0.15089772306244592" "computed mass error=-2.21919999887632E-5" "SPLASH=splash10-0udi-0900000000-a862217a42ac754b143d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1" "cas=85-68-7" "chebi=34595" "kegg=C14211" "pubchem cid=2347" "chemspider=2257" "InChI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3" "computed SMILES=O=C(OCC=1C=CC=CC1)C=2C=CC=CC2C(=O)OCCCC" "accession=SM836901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8369" "exact mass=312.13616" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.193 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8251123527203101" "computed normalized entropy=0.3967951664819389" "computed mass accuracy=0.11215309026735824" "computed mass error=-3.512000000682747E-5" "SPLASH=splash10-0006-9300000000-595d7be3b0c3da1a203e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C" "pubchem cid=8560" "chemspider=8242" "InChI=InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2" "computed SMILES=O=C(OCC=C)C=1C=CC=CC1C(=O)OCC=C" "accession=SM837002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8370" "exact mass=246.08921" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.296 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3948316732823667" "computed normalized entropy=0.2848108485151809" "computed mass accuracy=0.06099641231870001" "computed mass error=1.5071999996507657E-5" "SPLASH=splash10-000i-0900000000-9e135bfde7e278c20d16" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1CCNCC1" "cas=110-89-4" "chebi=18049" "kegg=C01746" "pubchem cid=8082" "chemspider=7791" "InChI=InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" "computed SMILES=N1CCCCC1" "accession=SM837103" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8371" "exact mass=85.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.387 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14464943112885986" "computed normalized entropy=0.13166558632274536" "computed mass accuracy=0.29446062778963333" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-000i-9000000000-1004a66156f8b1faee15" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O" "cas=81-54-9" "chebi=8645" "kegg=C10395" "pubchem cid=6683" "chemspider=6431" "InChI=InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" "computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C=C(O)C13" "accession=SM837253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8372" "exact mass=256.03717" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.840 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5849506205821258" "computed normalized entropy=0.4219526797393772" "computed mass accuracy=0.010367411843092594" "computed mass error=2.64400000560272E-6" "SPLASH=splash10-0a4i-0090000000-fdf6f240d32f873d58bb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1" "cas=99105-77-8" "chebi=83465" "pubchem cid=91760" "chemspider=82858" "InChI=InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" "computed SMILES=O=C(C1=CC=C(C=C1Cl)S(=O)(=O)C)C2C(=O)CCCC2=O" "accession=SM837451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8374" "exact mass=328.01722" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.508 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7694381452007361" "computed normalized entropy=0.42943160531041236" "computed mass accuracy=0.14126789442147156" "computed mass error=-4.619600002797597E-5" "SPLASH=splash10-0006-0090000000-de4536a57145716c1cf6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1" "cas=620-40-6" "pubchem cid=24321" "chemspider=22739" "InChI=InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2" "computed SMILES=C=1C=CC(=CC1)CN(CC=2C=CC=CC2)CC=3C=CC=CC3" "accession=SM837601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8376" "exact mass=287.1674" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.986 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.251719976903392" "computed normalized entropy=0.48800962610122894" "computed mass accuracy=0.08442101245571856" "computed mass error=2.4327999938122957E-5" "SPLASH=splash10-000f-9250000000-8c6f7dd3c04d36a1b4db" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)COc1ccc(Cl)cc1Cl" "cas=94-75-7" "chebi=28854" "kegg=C03664" "pubchem cid=1486" "chemspider=1441" "InChI=InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" "computed SMILES=O=C(O)COC1=CC=C(Cl)C=C1Cl" "accession=SM837851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8378" "exact mass=219.9694" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.262 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.19632479460857022" "computed normalized entropy=0.17870252921217764" "computed mass accuracy=0.10692261350357195" "computed mass error=-2.341199999023047E-5" "SPLASH=splash10-03di-0900000000-6e3b873d7e2075a6278c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC(=O)CSP(=S)(OC)OC" "cas=60-51-5" "chebi=34714" "kegg=C14326" "pubchem cid=3082" "chemspider=2973" "InChI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)" "computed SMILES=S=P(OC)(OC)SCC(O)=NC" "accession=SM837901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8379" "exact mass=228.99962" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.076 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0940183603757347" "computed normalized entropy=0.6097921266685933" "computed mass accuracy=0.009243200957320605" "computed mass error=2.125999998270345E-6" "SPLASH=splash10-006y-1900000000-040c38c1fc22b2f6b3fe" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)N1C(=O)c2ccccc2NS1(=O)=O" "cas=605-43-6" "chebi=3018" "kegg=C10965" "pubchem cid=2328" "chemspider=2238" "InChI=InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3" "computed SMILES=O=C1C=2C=CC=CC2NS(=O)(=O)N1C(C)C" "accession=SM838051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8380" "exact mass=240.05686" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.455 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3032211397322473" "computed normalized entropy=0.5659817496853816" "computed mass accuracy=0.053361310747318" "computed mass error=1.2755999989622069E-5" "SPLASH=splash10-000i-0690000000-7e96ff2d494ca450aca1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)c1ccc(NC(=O)N(C)C)cc1" "cas=34123-59-6" "chebi=6049" "kegg=C11005" "pubchem cid=36679" "chemspider=33695" "InChI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)" "computed SMILES=O=C(NC1=CC=C(C=C1)C(C)C)N(C)C" "accession=SM838102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8381" "exact mass=206.14191" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.106 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0569119661857191" "computed normalized entropy=0.4590110347719741" "computed mass accuracy=0.05215564446816512" "computed mass error=1.080400002706483E-5" "SPLASH=splash10-05fr-9170000000-5667661dde8219753312" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=O)Nc1ccc(C)c(Cl)c1" "cas=15545-48-9" "chebi=81981" "kegg=C18817" "pubchem cid=27375" "chemspider=25472" "InChI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)" "computed SMILES=ClC1=CC(N=C(O)N(C)C)=CC=C1C" "accession=SM838201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8382" "exact mass=212.07164" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.785 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8093567830801365" "computed normalized entropy=0.4517106213083569" "computed mass accuracy=0.0784498135489409" "computed mass error=-1.6715999976213425E-5" "SPLASH=splash10-0229-9050000000-79a451a4af3cccb761e7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1" "cas=88671-89-0" "chebi=83729" "kegg=C18477" "pubchem cid=6336" "chemspider=6096" "InChI=InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3" "computed SMILES=N#CC(C1=CC=C(Cl)C=C1)(CN2N=CN=C2)CCCC" "accession=SM838301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8383" "exact mass=288.11417" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.600 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4185492495660204" "computed normalized entropy=0.41707348630051555" "computed mass accuracy=0.17216291429644126" "computed mass error=4.977600002575855E-5" "SPLASH=splash10-00dr-9360000000-b045a5c989f0388e3497" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1" "cas=83164-33-4" "chebi=81824" "kegg=C18549" "pubchem cid=91735" "chemspider=82834" "InChI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)" "computed SMILES=O=C(NC1=CC=C(F)C=C1F)C2=CC=CN=C2OC3=CC=CC(=C3)C(F)(F)F" "accession=SM838403" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8384" "exact mass=394.07407" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.192 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.799951927853385" "computed normalized entropy=0.49131203503970966" "computed mass accuracy=0.11312102081363473" "computed mass error=-4.469199996037787E-5" "SPLASH=splash10-014j-0094000000-488a87ebe1fc72c3c989" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1" "cas=85509-19-9" "chebi=81922" "kegg=C18733" "pubchem cid=73675" "chemspider=66326" "InChI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3" "computed SMILES=FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)(C)CN3N=CN=C3" "accession=SM838502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8385" "exact mass=315.10033" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.149 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0640902494405666" "computed normalized entropy=0.5105278446162492" "computed mass accuracy=0.020404444564978322" "computed mass error=-6.450000000768341E-6" "SPLASH=splash10-014i-1609000000-da4e6e3286e88abb3117" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CO\N=C(/C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F" "cas=141517-21-7" "pubchem cid=9578570" "chemspider=7852932" "InChI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-" "computed SMILES=O=C(OC)C(=NOC)C=1C=CC=CC1CON=C(C2=CC=CC(=C2)C(F)(F)F)C" "accession=SM838602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8386" "exact mass=408.12969" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.230 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.231780385900053" "computed normalized entropy=0.6227901747497314" "computed mass accuracy=0.07882934087978923" "computed mass error=3.225200003953432E-5" "SPLASH=splash10-000i-0910000000-d0341c9e917556b76047" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C" "cas=145026-81-9" "pubchem cid=177355" "chemspider=154427" "InChI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)" "computed SMILES=O=C(OC)C=1C=CC=CC1S(=O)(=O)N=C(O)N2N=C(OCCC)N(C2=O)C" "accession=SM838703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8387" "exact mass=398.08962" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.220 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.4132640967093657" "computed normalized entropy=0.6049821379425967" "computed mass accuracy=0.010233103960229797" "computed mass error=4.0840000679054356E-6" "SPLASH=splash10-066s-0900000000-bfcac62c9c4c3e044615" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C" "cas=145026-81-9" "pubchem cid=177355" "chemspider=154427" "InChI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)" "computed SMILES=O=C(OC)C=1C=CC=CC1S(=O)(=O)N=C(O)N2N=C(OCCC)N(C2=O)C" "accession=SM838751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8387" "exact mass=398.08962" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.186 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6184547091756849" "computed normalized entropy=0.44612077097109337" "computed mass accuracy=0.11059672007902763" "computed mass error=-4.391599998143647E-5" "SPLASH=splash10-03di-0900000000-bc16703a4b82b4f932ab" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C" "cas=21087-64-9" "chebi=34846" "kegg=C14332" "pubchem cid=30479" "chemspider=28287" "InChI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3" "computed SMILES=O=C1C(=NN=C(SC)N1N)C(C)(C)C" "accession=SM838801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8388" "exact mass=214.08883" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.538 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5079662833997198" "computed normalized entropy=0.40878708620255827" "computed mass accuracy=0.03750881569315962" "computed mass error=-8.067999971217432E-6" "SPLASH=splash10-014i-1290000000-6a205a28be816ab3dc14" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1" "cas=7789-20-0" "chebi=8434" "kegg=C11182" "pubchem cid=73665" "chemspider=66316" "InChI=InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3" "computed SMILES=O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC" "accession=SM838902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8389" "exact mass=375.03081" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.903 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9365354918051654" "computed normalized entropy=0.5058022654148255" "computed mass accuracy=0.037783405561050365" "computed mass error=1.4208000038706814E-5" "SPLASH=splash10-0ab9-6129000000-04a16f54678b2eb848a5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C" "cas=87674-68-8" "chebi=83638" "kegg=C18499" "pubchem cid=91744" "chemspider=82842" "InChI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3" "computed SMILES=O=C(N(C1=C(SC=C1C)C)C(C)COC)CCl" "accession=SM839002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8390" "exact mass=275.07468" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.052 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7167769688028278" "computed normalized entropy=0.4434739926874016" "computed mass accuracy=0.16844270908942793" "computed mass error=4.650400001082744E-5" "SPLASH=splash10-0006-0490000000-30b24083a329cea3171d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C" "cas=70630-17-0" "chebi=82790" "kegg=C10947" "pubchem cid=42586" "chemspider=38839" "InChI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3" "computed SMILES=O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC1C)C)C" "accession=SM839102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8391" "exact mass=279.14706" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.352 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0937017091530925" "computed normalized entropy=0.6096999157185267" "computed mass accuracy=0.1219042506647227" "computed mass error=-3.415200001199992E-5" "SPLASH=splash10-022d-0970000000-9799c863c08322bc95a3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(Oc1ccc(Cl)cc1Cl)C(O)=O" "cas=120-36-5" "chebi=75370" "kegg=C11020" "pubchem cid=8427" "chemspider=8120" "InChI=InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)" "computed SMILES=O=C(O)C(OC1=CC=C(Cl)C=C1Cl)C" "accession=SM839351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8393" "exact mass=233.98505" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.207 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.1798705027560238" "computed normalized entropy=0.1637251873216235" "computed mass accuracy=0.11384775725560473" "computed mass error=2.652400002034483E-5" "SPLASH=splash10-03di-0900000000-c667dcc3884ba18db470" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=[O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1" "cas=138261-41-3" "chebi=5870" "kegg=C11110" "pubchem cid=86418" "chemspider=77934" "InChI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" "computed SMILES=O=N(=O)NC1=NCCN1CC2=CN=C(Cl)C=C2" "accession=SM839401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8394" "exact mass=255.0523" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.284 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.285051004286586" "computed normalized entropy=0.5871419616666053" "computed mass accuracy=0.08498021547108982" "computed mass error=2.175999998144107E-5" "SPLASH=splash10-0a6r-1890000000-c615a6793de82b35fb78" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=[O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1" "cas=138261-41-3" "chebi=5870" "kegg=C11110" "pubchem cid=86418" "chemspider=77934" "InChI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" "computed SMILES=O=N(=O)NC1=NCCN1CC2=CN=C(Cl)C=C2" "accession=SM839454" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8394" "exact mass=255.0523" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.234 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.10328878757495376" "computed mass error=-2.6240000039479128E-5" "SPLASH=splash10-0udi-0090000000-fc3fa48055c83ff1de5f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C" "cas=55353-08-7" "chebi=81911" "kegg=C18718" "pubchem cid=39722" "chemspider=36319" "InChI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3" "computed SMILES=O=C(N(C=1C(=CC=CC1C)C)CCOC)CCl" "accession=SM839501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8395" "exact mass=255.10261" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.522 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0934305100543378" "computed normalized entropy=0.37135444741459167" "computed mass accuracy=0.06834565930625315" "computed mass error=1.7503999970358564E-5" "SPLASH=splash10-00di-0390000000-045056a25ef99f0ac2bb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1" "cas=142459-58-3" "chebi=81920" "kegg=C18731" "pubchem cid=86429" "chemspider=77944" "InChI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3" "computed SMILES=O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F" "accession=SM839603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8396" "exact mass=363.06646" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.903 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4417094013201626" "computed normalized entropy=0.48963806399829185" "computed mass accuracy=0.10035330769215878" "computed mass error=-3.6536000038722705E-5" "SPLASH=splash10-0udl-0900000000-aafdc09f9e41a36f259c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)N(C(=O)CCl)c1ccccc1" "cas=1918-16-7" "chebi=19503" "kegg=C18759" "pubchem cid=4931" "chemspider=4762" "InChI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" "computed SMILES=O=C(N(C=1C=CC=CC1)C(C)C)CCl" "accession=SM839705" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8397" "exact mass=211.07639" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.144 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3764176161018686" "computed normalized entropy=0.5215565424274179" "computed mass accuracy=0.15207203576282674" "computed mass error=3.2252000011112614E-5" "SPLASH=splash10-00di-1920000000-838347b3bccdbaaf9915" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCN(CCC)C(=O)SCc1ccccc1" "cas=52888-80-9" "chebi=81941" "kegg=C18760" "pubchem cid=62020" "chemspider=55867" "InChI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3" "computed SMILES=O=C(SCC=1C=CC=CC1)N(CCC)CCC" "accession=SM839802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8398" "exact mass=251.13439" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.154 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9133002209602015" "computed normalized entropy=0.4693434696373746" "computed mass accuracy=0.15351685185461975" "computed mass error=3.870800000527197E-5" "SPLASH=splash10-0006-9120000000-10fb4504472edcee2a20" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1" "cas=106700-29-2" "chebi=83523" "pubchem cid=6450826" "chemspider=4953376" "InChI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3" "computed SMILES=O=C(N(C(C=1C=CC=CC1)=C(C)C)CCOCC)CCl" "accession=SM839902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8399" "exact mass=295.13391" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.865 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.763562175849533" "computed normalized entropy=0.518512152619524" "computed mass accuracy=0.05867471352670494" "computed mass error=1.7376000073454634E-5" "SPLASH=splash10-001i-2950000000-4e75e464ac2508270067" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C" "cas=26225-79-6" "chebi=83768" "kegg=C18829" "pubchem cid=33360" "chemspider=30816" "InChI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3" "computed SMILES=O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C" "accession=SM840003" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8400" "exact mass=286.08749" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.089 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.4782224198151637" "computed normalized entropy=0.6302981493352813" "computed mass accuracy=0.10214047772597827" "computed mass error=2.9324000024644192E-5" "SPLASH=splash10-00di-0900000000-725a33edc1b458d7feca" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=NN=C(C(=O)N1N)c1ccccc1" "cas=41394-05-2" "chebi=6791" "kegg=C10930" "pubchem cid=38854" "chemspider=35563" "InChI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3" "computed SMILES=O=C1C(=NN=C(N1N)C)C=2C=CC=CC2" "accession=SM840101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8401" "exact mass=202.08546" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.756 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.662927176967046" "computed normalized entropy=0.4605275492815919" "computed mass accuracy=0.18188738443624777" "computed mass error=-3.694000000109554E-5" "SPLASH=splash10-0udi-1490000000-214056cd9640c757862d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(Cl)C(=O)N(N=C1)c1ccccc1" "cas=1698-60-8" "chebi=81838" "kegg=C18570" "pubchem cid=15546" "chemspider=14790" "InChI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" "computed SMILES=O=C1C(Cl)=C(N)C=NN1C=2C=CC=CC2" "accession=SM840201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8402" "exact mass=221.03559" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.549 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.043896784310542" "computed normalized entropy=0.30120494278495097" "computed mass accuracy=0.155123176746247" "computed mass error=3.444400002194925E-5" "SPLASH=splash10-00di-1190000000-ad73f6c34ed1c46cf423" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(Cl)C(=O)N(N=C1)c1ccccc1" "cas=1698-60-8" "chebi=81838" "kegg=C18570" "pubchem cid=15546" "chemspider=14790" "InChI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" "computed SMILES=O=C1C(Cl)=C(N)C=NN1C=2C=CC=CC2" "accession=SM840252" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8402" "exact mass=221.03559" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.567 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.20003729493953246" "computed normalized entropy=0.2885928134021064" "computed mass accuracy=0.06161025662331917" "computed mass error=-1.3556000027392656E-5" "SPLASH=splash10-00di-0090000000-b2635e2099338682f9e3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1" "cas=118134-30-8" "chebi=9242" "kegg=C11124" "pubchem cid=86160" "chemspider=77719" "InChI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3" "computed SMILES=O1CC(OC12CCC(CC2)C(C)(C)C)CN(CC)CCC" "accession=SM840301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8403" "exact mass=297.26678" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.577 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2538670529871743" "computed normalized entropy=0.4888467093276624" "computed mass accuracy=0.14966099972712327" "computed mass error=4.4639999998707935E-5" "SPLASH=splash10-0007-0940000000-f5544c78fc918248a731" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNc1nc(NCC)nc(SC)n1" "cas=1014-70-6" "chebi=34976" "kegg=C14457" "pubchem cid=13905" "chemspider=13303" "InChI=InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" "computed SMILES=N=1C(=NCC)NC(=NCC)NC1SC" "accession=SM840401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8404" "exact mass=213.10482" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.572 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4108052860376035" "computed normalized entropy=0.48810513117679244" "computed mass accuracy=0.03512178899244827" "computed mass error=7.5199999969299824E-6" "SPLASH=splash10-03di-1390000000-f8495226629c4fde747b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC" "cas=131860-33-8" "chebi=40909" "chemspider=2298772" "kegg=C18558" "pubchem cid=3034285" "InChI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+" "computed SMILES=N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(=COC)C(=O)OC)=C2" "accession=SM840502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8405" "exact mass=403.1168206" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.316 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.708729314665953" "computed normalized entropy=0.5934536983241981" "computed mass accuracy=0.00830437985780149" "computed mass error=3.356000036092155E-6" "SPLASH=splash10-00di-0219000000-b6db95df7db498f9265b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" "cas=67564-91-4" "kegg=C18787" "pubchem cid=93365" "chemspider=84290" "InChI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+" "computed SMILES=O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C" "accession=SM840601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8406" "exact mass=303.25621" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.520 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2316346966818554" "computed normalized entropy=0.382628831832084" "computed mass accuracy=0.030644490959774465" "computed mass error=9.324000075139338E-6" "SPLASH=splash10-0udi-0209000000-4cdeb4c13b6aeacc5fdf" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=CC=CC=C1Cl" "cas=135319-73-2" "chebi=83758" "pubchem cid=3317081" "chemspider=2564795" "InChI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2" "computed SMILES=FC1=CC=C(C=C1)C2(OC2C=3C=CC=CC3Cl)CN4N=CN=C4" "accession=SM840702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8407" "exact mass=329.07312" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.960 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5575940141048346" "computed normalized entropy=0.511605365362176" "computed mass accuracy=0.018371281633646954" "computed mass error=6.06399999014684E-6" "SPLASH=splash10-00di-0903000000-2c9cf1688c7b99e05c39" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)Nc1nc(N)nc(Cl)n1" "cas=6190-65-4" "chebi=28212" "kegg=C06559" "pubchem cid=22563" "chemspider=21157" "InChI=InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)" "computed SMILES=ClC1=NC(=N)NC(=NC(C)C)N1" "accession=SM840801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8408" "exact mass=187.06247" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.738 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1595903487811061" "computed normalized entropy=0.5277523111392293" "computed mass accuracy=0.26054170336834553" "computed mass error=-4.899999998997373E-5" "SPLASH=splash10-000j-0900000000-f891b01d12a9ea4d9cfd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNc1nc(Cl)nc(NCC)n1" "cas=122-34-9" "chebi=27496" "kegg=C11172" "pubchem cid=5216" "chemspider=5027" "InChI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)" "computed SMILES=ClC1=NC(=NCC)NC(=NCC)N1" "accession=SM840901" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8419" "exact mass=201.07812" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.822 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.466960607986291" "computed normalized entropy=0.5417036240278041" "computed mass accuracy=0.004631705171080439" "computed mass error=9.35999992179859E-7" "SPLASH=splash10-0udi-1490000000-dda446021d582a1a1c6c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" "cas=29232-93-7" "chebi=38843" "kegg=C18403" "pubchem cid=34526" "chemspider=31773" "InChI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" "computed SMILES=S=P(OC1=NC(=NC(=C1)C)N(CC)CC)(OC)OC" "accession=SM841002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8410" "exact mass=305.0963" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.282 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0704376400558715" "computed normalized entropy=0.543898400664566" "computed mass accuracy=0.08124700247707346" "computed mass error=2.48699999474411E-5" "SPLASH=splash10-0a4i-1819000000-888949daea8237727973" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNc1nc(N)nc(Cl)n1" "cas=1007-28-9" "chebi=27399" "kegg=C06556" "pubchem cid=13878" "chemspider=13278" "InChI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)" "computed SMILES=ClC1=NC(=N)NC(=NCC)N1" "accession=SM841101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8411" "exact mass=173.04682" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.748 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.384326971339356" "computed normalized entropy=0.5245535804791227" "computed mass accuracy=0.006113041880487885" "computed mass error=1.0640000027706265E-6" "SPLASH=splash10-00di-2900000000-49e08642ff7ff0396bbc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1" "cas=330-55-2" "chebi=6482" "kegg=C11007" "pubchem cid=9502" "chemspider=9130" "InChI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" "computed SMILES=ClC1=CC=C(N=C(O)N(OC)C)C=C1Cl" "accession=SM841202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8412" "exact mass=248.01193" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.844 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0982829356619437" "computed normalized entropy=0.6169247768374203" "computed mass accuracy=0.03582053098981105" "computed mass error=-8.919999970657955E-6" "SPLASH=splash10-0bu1-1920000000-f55db1858bb8444427b1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNc1nc(Cl)nc(NC(C)(C)C)n1" "cas=5915-41-3" "chebi=30263" "kegg=C18810" "pubchem cid=22206" "chemspider=20848" "InChI=InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)" "computed SMILES=ClC1=NC(=NCC)NC(=N1)NC(C)(C)C" "accession=SM841303" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8413" "exact mass=229.10942" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.127 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4377357306698688" "computed normalized entropy=0.5309117719031547" "computed mass accuracy=0.003511261938011456" "computed mass error=8.080000100108009E-7" "SPLASH=splash10-00e9-1940000000-e778670fb31fad632145" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNc1nc(Cl)nc(NC(C)C)n1" "cas=1912-24-9" "chebi=15930" "kegg=C06551" "pubchem cid=2256" "chemspider=2169" "InChI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" "computed SMILES=ClC1=NC(=NCC)NC(=NC(C)C)N1" "accession=SM841401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8414" "exact mass=215.09377" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.936 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5555203968552864" "computed normalized entropy=0.5744060417425683" "computed mass accuracy=0.22733814281546358" "computed mass error=-4.91280000005645E-5" "SPLASH=splash10-01b9-2790000000-2c72008b6989c60a42b2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl" "cas=60207-90-1" "chebi=8489" "kegg=C11121" "pubchem cid=43234" "chemspider=39402" "InChI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3" "computed SMILES=ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)CCC)CN3N=CN=C3" "accession=SM841502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8415" "exact mass=341.06978" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.414 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4314155391452625" "computed normalized entropy=0.49523578938757595" "computed mass accuracy=0.12235838043204003" "computed mass error=4.1855999938889E-5" "SPLASH=splash10-052f-3809000000-facac1dc985ef973d23d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl" "cas=67129-08-2" "chebi=6798" "kegg=C10948" "pubchem cid=49384" "chemspider=44885" "InChI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3" "computed SMILES=O=C(N(C=1C(=CC=CC1C)C)CN2N=CC=C2)CCl" "accession=SM841601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8416" "exact mass=277.09819" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.257 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7914376018902475" "computed normalized entropy=0.3601987753339888" "computed mass accuracy=0.12293176520848896" "computed mass error=3.4188000029189425E-5" "SPLASH=splash10-001i-0940000000-9326198e06099730c78c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C" "cas=23103-98-2" "chebi=8248" "kegg=C11079" "pubchem cid=31645" "chemspider=29348" "InChI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" "computed SMILES=O=C(OC=1N=C(N=C(C1C)C)N(C)C)N(C)C" "accession=SM841701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8417" "exact mass=238.14298" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.530 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4364911971217857" "computed normalized entropy=0.544319814882994" "computed mass accuracy=0.20147998981277765" "computed mass error=4.8184000007722716E-5" "SPLASH=splash10-00ei-9550000000-72eba4605a0bd796f47c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCc1cccc(C)c1N(C(C)COC)C(=O)CCl" "cas=63150-68-5" "chebi=83645" "kegg=C10953" "pubchem cid=4169" "chemspider=4025" "InChI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3" "computed SMILES=O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl" "accession=SM841801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8418" "exact mass=283.13391" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.941 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4974921765535243" "computed normalized entropy=0.4211942545861999" "computed mass accuracy=0.06115269476392241" "computed mass error=1.7376000073454634E-5" "SPLASH=splash10-0udi-0290000000-e0b2499b3e0cd46e333e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C)Nc1nc(N)nc(Cl)n1" "cas=30125-63-4" "chebi=83522" "pubchem cid=108201" "chemspider=97278" "InChI=InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)" "computed SMILES=ClC1=NC(=N)NC(=N1)NC(C)(C)C" "accession=SM841901" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8419" "exact mass=201.07812" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.275 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0197957355678802" "computed normalized entropy=0.39758903332779455" "computed mass accuracy=0.004631705171080439" "computed mass error=9.35999992179859E-7" "SPLASH=splash10-0002-0920000000-9681f56a65214ea2f02a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(Oc1ccc(Cl)cc1C)C(O)=O" "cas=93-65-2" "chebi=75704" "kegg=C18742" "pubchem cid=7153" "chemspider=6886" "InChI=InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)" "computed SMILES=O=C(O)C(OC1=CC=C(Cl)C=C1C)C" "accession=SM842051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8420" "exact mass=214.03967" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.245 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.10287673606126713" "computed normalized entropy=0.09364244067030106" "computed mass accuracy=0.01928345178032912" "computed mass error=4.108000013047786E-6" "SPLASH=splash10-0006-0900000000-7606b6efd9a95b522368" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cc(Cl)ccc1OCC(O)=O" "cas=94-74-6" "chebi=50099" "kegg=C18528" "pubchem cid=7204" "chemspider=6935" "InChI=InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" "computed SMILES=O=C(O)COC1=CC=C(Cl)C=C1C" "accession=SM842156" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8421" "exact mass=200.02402" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.378 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.23104239139475735" "computed normalized entropy=0.14355470913775778" "computed mass accuracy=0.2302721330719946" "computed mass error=-4.582800002594922E-5" "SPLASH=splash10-0006-0900000000-317245194cfbfd9f6a04" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N" "cas=28343-61-5" "pubchem cid=34217" "chemspider=31530" "InChI=InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H" "computed SMILES=N#CC1=C(Cl)C(Cl)=C(O)C(C#N)=C1Cl" "accession=SM842251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8422" "exact mass=245.91545" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.918 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.22473996325226314" "computed normalized entropy=0.11549349457957672" "computed mass accuracy=0.12375249171883129" "computed mass error=3.030799999237388E-5" "SPLASH=splash10-0006-0090000000-d6e8679cb776e852c92f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1" "cas=84808-29-7" "chebi=83779" "kegg=C18489" "pubchem cid=86102" "chemspider=77680" "InChI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3" "computed SMILES=ClC1=CC=C(C=C1)CCC(O)(CN2N=CN=C2)C(C)(C)C" "accession=SM842302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8423" "exact mass=307.14514" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.301 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3572069698756382" "computed normalized entropy=0.41179434087738476" "computed mass accuracy=0.05193534118504064" "computed mass error=-1.600400003098912E-5" "SPLASH=splash10-05fr-9105000000-2d8df3d9221d019593b5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Clc1ccc(CN2CCSC2=NC#N)cn1" "cas=111988-49-9" "chebi=39176" "pubchem cid=115224" "chemspider=21865404" "InChI=InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" "computed SMILES=N#CN=C1SCCN1CC2=CN=C(Cl)C=C2" "accession=SM842402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8424" "exact mass=252.02364" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.779 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1020087908061362" "computed normalized entropy=0.36785957160943716" "computed mass accuracy=0.08286734929510235" "computed mass error=-2.0967999972754114E-5" "SPLASH=splash10-004i-0940000000-7c4c39dbe9ae6590fa36" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=O)Nc1ccccc1" "cas=101-21-3" "chebi=5013" "kegg=C11224" "pubchem cid=7560" "chemspider=7279" "InChI=InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)" "computed SMILES=OC(=NC=1C=CC=CC1)N(C)C" "accession=SM842501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8425" "exact mass=164.09496" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.491 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7909948799235184" "computed normalized entropy=0.40649095761565607" "computed mass accuracy=0.23624155203819028" "computed mass error=-3.90039999729197E-5" "SPLASH=splash10-00di-9400000000-4fec98b195a7a74c9770" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1" "cas=1982-47-4" "pubchem cid=16115" "chemspider=15299" "InChI=InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)" "computed SMILES=O=C(NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)N(C)C" "accession=SM842603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8426" "exact mass=290.08221" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.638 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0638017528552983" "computed normalized entropy=0.3928294063464251" "computed mass accuracy=0.06389787325127455" "computed mass error=1.8599999975776882E-5" "SPLASH=splash10-00dl-9070000000-249e669aa28c41050709" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1" "cas=1/08/2164" "chebi=6407" "kegg=C11200" "pubchem cid=16559" "chemspider=15699" "InChI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)" "computed SMILES=O=C1C2=C(N=C(O)N1C3CCCCC3)CCC2" "accession=SM842702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8427" "exact mass=234.13683" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.144 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6169220921254639" "computed normalized entropy=0.2966768143080837" "computed mass accuracy=0.016228346680510982" "computed mass error=-3.8159999746767426E-6" "SPLASH=splash10-0udi-0900000000-a6ff74c5e6b8bee5a802" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNc1nc(NC(C)C)nc(SC)n1" "cas=834-12-8" "chebi=22472" "kegg=C18700" "pubchem cid=13263" "chemspider=12705" "InChI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" "computed SMILES=N=1C(=NCC)NC(=NC(C)C)NC1SC" "accession=SM842801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8428" "exact mass=227.12047" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.784 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5532376130095797" "computed normalized entropy=0.5482247273288152" "computed mass accuracy=0.18649203930874844" "computed mass error=-4.2543999995814374E-5" "SPLASH=splash10-004r-2690000000-6ca858eb1deb95c80a1a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)c1c(Cl)cccc1Cl" "cas=2008-58-4" "chebi=28435" "kegg=C10934" "pubchem cid=16183" "chemspider=15359" "InChI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" "computed SMILES=ClC1=CC=CC(Cl)=C1C(=N)O" "accession=SM842901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8429" "exact mass=188.97482" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.327 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8631593772190218" "computed normalized entropy=0.32707109752134855" "computed mass accuracy=0.02558135749854921" "computed mass error=4.860000018425126E-6" "SPLASH=splash10-0079-0900000000-14a993c58eb8c5140327" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)Nc1ccc(Cl)c(Cl)c1" "cas=8/02/2327" "chebi=83464" "pubchem cid=16854" "chemspider=15972" "InChI=InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)" "computed SMILES=ClC1=CC=C(C=C1Cl)NC(=N)O" "accession=SM843003" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8430" "exact mass=203.98572" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.313 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3359001963540758" "computed normalized entropy=0.607994380789987" "computed mass accuracy=0.028430239145983895" "computed mass error=5.828000013252677E-6" "SPLASH=splash10-0w4i-0960000000-ec3ca3af352b79865419" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)Nc1ccc(Cl)c(Cl)c1" "cas=8/02/2327" "chebi=83464" "pubchem cid=16854" "chemspider=15972" "InChI=InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)" "computed SMILES=ClC1=CC=C(C=C1Cl)NC(=N)O" "accession=SM843053" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8430" "exact mass=203.98572" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.230 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.20776594951811386" "computed mass error=-4.217200000766752E-5" "SPLASH=splash10-0a4i-0900000000-8b57451251ce77582bda" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1" "cas=124495-18-7" "chebi=82040" "kegg=C18892" "pubchem cid=3391107" "chemspider=2635909" "InChI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H" "computed SMILES=FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1" "accession=SM843104" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8431" "exact mass=306.9967" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.458 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.212071617767803" "computed normalized entropy=0.3497299424311745" "computed mass accuracy=0.08618069906952666" "computed mass error=2.654400003621049E-5" "SPLASH=splash10-0a4i-0129000000-3e6766c1ac8605672f32" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1(C)CON(Cc2ccccc2Cl)C1=O" "cas=89493-06-1" "chebi=3751" "kegg=C11095" "pubchem cid=54778" "chemspider=49469" "InChI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3" "computed SMILES=O=C1N(OCC1(C)C)CC=2C=CC=CC2Cl" "accession=SM843201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8432" "exact mass=239.07131" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.674 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.660829603057576" "computed normalized entropy=0.3177918637345957" "computed mass accuracy=0.07344261424954594" "computed mass error=1.763200000937104E-5" "SPLASH=splash10-004i-0920000000-2e27739b5e16f52271cd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC(=O)Oc1cc(C)c(SC)c(C)c1" "cas=716-16-5" "chebi=38508" "kegg=C18651" "pubchem cid=16248" "chemspider=15417" "InChI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)" "computed SMILES=OC(=NC)OC=1C=C(C(SC)=C(C1)C)C" "accession=SM843301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8433" "exact mass=225.08235" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.070 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4506166069104707" "computed normalized entropy=0.47646770112004366" "computed mass accuracy=0.11376020832649594" "computed mass error=-2.5719999996454135E-5" "SPLASH=splash10-00xr-0900000000-22c06bb67ebf74b76c38" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O" "cas=64719-41-1" "chebi=7958" "kegg=C11019" "pubchem cid=38479" "chemspider=35265" "InChI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3" "computed SMILES=O=N(=O)C=1C=C(C(=C(C1NC(CC)CC)N(=O)=O)C)C" "accession=SM843503" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8435" "exact mass=281.13756" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.761 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.888510154582051" "computed normalized entropy=0.6998827479543029" "computed mass accuracy=0.11372883714941423" "computed mass error=-3.208800001175405E-5" "SPLASH=splash10-03fr-2980000000-71d5b5ce1d194570b4a3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl" "cas=54494-12-1" "chebi=81822" "kegg=C18547" "pubchem cid=213013" "chemspider=184713" "InChI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)" "computed SMILES=ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C3=CC=CN=C3Cl" "accession=SM843603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8436" "exact mass=342.03267" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.316 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8848637817800526" "computed normalized entropy=0.554176535576105" "computed mass accuracy=0.129326063707635" "computed mass error=-4.436399996166074E-5" "SPLASH=splash10-0abc-0139000000-025095657478e107227f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1" "cas=120983-64-4" "pubchem cid=119361" "chemspider=106612" "InChI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2" "computed SMILES=ClC=1C=CC=CC1CC(O)(CN2N=CN=C2)C3(Cl)CC3" "accession=SM843701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8437" "exact mass=311.05922" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.903 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4424965704843764" "computed normalized entropy=0.3937415853253884" "computed mass accuracy=0.020957071698885978" "computed mass error=6.540000015320402E-6" "SPLASH=splash10-03k9-8409000000-b1093def2d40647d38b0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F" "cas=96525-23-4" "pubchem cid=91755" "chemspider=82853" "InChI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3" "computed SMILES=O=C1C(C=2C=CC=C(C2)C(F)(F)F)=C(OC1C=3C=CC=CC3)NC" "accession=SM843802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8438" "exact mass=333.09766" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.240 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.2301207256682702" "computed normalized entropy=0.5671972599972701" "computed mass accuracy=0.11777139447209749" "computed mass error=-3.934799997296068E-5" "SPLASH=splash10-001i-0359000000-23e84e247ea3023131ae" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F" "cas=96525-23-4" "pubchem cid=91755" "chemspider=82853" "InChI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3" "computed SMILES=O=C1C(C=2C=CC=C(C2)C(F)(F)F)=C(OC1C=3C=CC=CC3)NC" "accession=SM843853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8438" "exact mass=333.09766" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.226 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2965438403799856" "computed normalized entropy=0.37756222233052117" "computed mass accuracy=0.03809806007472297" "computed mass error=1.265200000943878E-5" "SPLASH=splash10-001i-0119000000-fbbe08478ccc50f32104" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1" "cas=137641-05-5" "pubchem cid=3294375" "chemspider=2542991" "InChI=InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)" "computed SMILES=FC1=CC=C(N=C(O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1" "accession=SM843903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8439" "exact mass=376.08349" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.647 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9040488614684221" "computed normalized entropy=0.5544717403086229" "computed mass accuracy=0.08882741242842745" "computed mass error=3.349600001456565E-5" "SPLASH=splash10-0a6r-0096000000-8e52e8a1b87f17878bd0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1c(Br)cc(cc1Br)C#N" "cas=1689-84-5" "chebi=17192" "kegg=C04178" "pubchem cid=15531" "chemspider=14775" "InChI=InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" "computed SMILES=N#CC1=CC(Br)=C(O)C(Br)=C1" "accession=SM844052" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8440" "exact mass=274.85814" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.455 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.05934612958934761" "computed normalized entropy=0.05401917510070384" "computed mass accuracy=0.13906837619326315" "computed mass error=3.808399998206369E-5" "SPLASH=splash10-00di-0090000000-6351cac1a89fd8d99152" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNC1=NC(=O)N=C(NC(C)C)N1" "cas=2163-68-0" "chebi=18316" "kegg=C06552" "chemspider=15693" "pubchem cid=135398733" "InChI=InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)" "computed SMILES=OC1=NC(=NCC)NC(=NC(C)C)N1" "accession=SM844101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8441" "exact mass=197.12766" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.138 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2688956628943362" "computed normalized entropy=0.5291705927646793" "computed mass accuracy=0.18219909762710684" "computed mass error=-3.609999998843705E-5" "SPLASH=splash10-0002-1900000000-810cf68f04d9087baa4a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNC1=NC(=O)N=C(NC(C)C)N1" "cas=2163-68-0" "chebi=18316" "kegg=C06552" "chemspider=15693" "pubchem cid=135398733" "InChI=InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)" "computed SMILES=OC1=NC(=NCC)NC(=NC(C)C)N1" "accession=SM844151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8441" "exact mass=197.12766" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.093 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7024322434934289" "computed normalized entropy=0.639381382075213" "computed mass accuracy=0.08107264703488623" "computed mass error=1.58999999655407E-5" "SPLASH=splash10-0002-0900000000-7870788ac0e256c80d32" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1" "cas=89497-63-2" "chebi=9666" "kegg=C11127" "pubchem cid=41368" "chemspider=37749" "InChI=InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3" "computed SMILES=ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1" "accession=SM844202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8442" "exact mass=295.10875" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.581 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3733918961695745" "computed normalized entropy=0.15571651539803155" "computed mass accuracy=0.10298666746187281" "computed mass error=-3.0496000022139924E-5" "SPLASH=splash10-00di-9000000000-b8301dde02116d676f10" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1" "cas=125116-23-6" "chebi=81773" "kegg=C18476" "pubchem cid=86210" "chemspider=77764" "InChI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3" "computed SMILES=ClC1=CC=C(C=C1)CC2CCC(C)(C)C2(O)CN3N=CN=C3" "accession=SM844602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8446" "exact mass=319.14514" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.566 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0190339404308675" "computed normalized entropy=0.3525615477133637" "computed mass accuracy=0.04998869298180841" "computed mass error=-1.600400003098912E-5" "SPLASH=splash10-00di-9006000000-73eba4839e713ae6616f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C" "cas=98243-83-5" "chebi=82777" "kegg=C10929" "pubchem cid=51369" "chemspider=46525" "InChI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3" "computed SMILES=O=C(OC)C(N(C(=O)CC=1C=CC=CC1)C=2C(=CC=CC2C)C)C" "accession=SM844702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8447" "exact mass=325.16779" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.490 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8478269455592045" "computed normalized entropy=0.6522018362774379" "computed mass accuracy=0.09321373695262222" "computed mass error=3.0403999971895246E-5" "SPLASH=splash10-0005-3961000000-2f42d1ce5ccc6e01c817" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(CC1=CN=C(Cl)C=C1)C(\C)=N\C#N" "cas=160430-64-8" "chebi=39164" "chemspider=184719" "InChI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" "computed SMILES=N#CN=C(N(C)CC1=CN=C(Cl)C=C1)C" "accession=SM844801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8448" "exact mass=222.06722" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.021 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3155494168967605" "computed normalized entropy=0.4467911973061801" "computed mass accuracy=1.4344971848410484E-4" "computed mass error=-3.199997422598244E-8" "SPLASH=splash10-00b9-3950000000-924e6a7d09f5379ad2ad" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNC1=NC(=O)N=C(NC(C)(C)C)N1" "cas=66753-07-9" "chebi=83471" "chemspider=4324299" "pubchem cid=135495928" "InChI=InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)" "computed SMILES=OC1=NC(N=C(N1)NC(C)(C)C)=NCC" "accession=SM844901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8449" "exact mass=211.14331" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.737 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5018270269728735" "computed normalized entropy=0.45567395718635695" "computed mass accuracy=0.06521782164988711" "computed mass error=1.3835999993716541E-5" "SPLASH=splash10-004i-2900000000-9201451876f18820e454" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)OC(=O)Nc1cccc(Cl)c1" "cas=101-21-3" "chebi=34630" "kegg=C14506" "pubchem cid=2728" "chemspider=2627" "InChI=InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)" "computed SMILES=ClC1=CC=CC(N=C(O)OC(C)C)=C1" "accession=SM845003" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8450" "exact mass=213.05566" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.506 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.37448724517121" "computed normalized entropy=0.7376759385455434" "computed mass accuracy=0.1509089149627635" "computed mass error=-3.230399997278255E-5" "SPLASH=splash10-0597-9700000000-e996b4092445d0a0323e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)c1nc(Cl)ccc1Cl" "cas=1702-17-6" "chebi=62961" "kegg=C18779" "pubchem cid=15553" "chemspider=14797" "InChI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" "computed SMILES=O=C(O)C1=NC(Cl)=CC=C1Cl" "accession=SM845102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8451" "exact mass=190.95408" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.478 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0101672156956873" "computed normalized entropy=0.3565447049072079" "computed mass accuracy=0.20995887719837378" "computed mass error=4.030400000942791E-5" "SPLASH=splash10-0006-0900000000-8571ac5f05d72a61bfb5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)c1nc(Cl)ccc1Cl" "cas=1702-17-6" "chebi=62961" "kegg=C18779" "pubchem cid=15553" "chemspider=14797" "InChI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" "computed SMILES=O=C(O)C1=NC(Cl)=CC=C1Cl" "accession=SM845151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8451" "exact mass=190.95408" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.379 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.24503973181346786" "computed normalized entropy=0.35351760590805165" "computed mass accuracy=0.040516607868583666" "computed mass error=-7.696000011492288E-6" "SPLASH=splash10-0002-0900000000-542e27365dbeade6ae34" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F" "cas=117428-22-5" "pubchem cid=53394839" "chemspider=26469327" "InChI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3" "computed SMILES=O=C(OC)C(=COC)C=1C=CC=CC1COC=2N=C(C=CC2)C(F)(F)F" "computed InChI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+" "accession=SM845203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8452" "exact mass=367.10314" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.395 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2659419847751834" "computed normalized entropy=0.4565920558720722" "computed mass accuracy=0.05066958171866439" "computed mass error=-1.8651999994290236E-5" "SPLASH=splash10-0002-0920000000-66075974ea9aa8d35cab" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O" "cas=53774-07-5" "pubchem cid=148653" "chemspider=131044" "InChI=InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)" "computed SMILES=O=C(O)C1=CC(OC2=CC=C(Cl)C=C2Cl)=CC=C1N(=O)=O" "accession=SM845351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8453" "exact mass=326.97013" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.689 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.493849524725554" "computed normalized entropy=0.5168364659821105" "computed mass accuracy=0.14822545739895604" "computed mass error=4.831599994759017E-5" "SPLASH=splash10-001i-0690000000-1f3dee1ed995b8aed322" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C" "cas=58694-46-5" "chebi=81952" "kegg=C18776" "pubchem cid=38884" "chemspider=35588" "InChI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)" "computed SMILES=O=S(=O)(OC1=NC(=NCC)NC(=C1CCCC)C)N(C)C" "accession=SM845402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8454" "exact mass=316.15691" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.882 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3732738574182246" "computed normalized entropy=0.5820360671280446" "computed mass accuracy=0.03900818571166981" "computed mass error=1.2372000014693185E-5" "SPLASH=splash10-014i-0749000000-8723fc88e6a20dfd25d8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O" "cas=15203-78-8" "chebi=39177" "kegg=C18508" "pubchem cid=213027" "chemspider=184723" "InChI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" "computed SMILES=O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1" "accession=SM845501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8455" "exact mass=249.00872" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.944 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0167102205184984" "computed normalized entropy=0.5395635319540977" "computed mass accuracy=0.0032957890011556757" "computed mass error=8.239999829129374E-7" "SPLASH=splash10-0159-0900000000-6051e268db31a3c4ca6f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O" "cas=15203-78-8" "chebi=39177" "kegg=C18508" "pubchem cid=213027" "chemspider=184723" "InChI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" "computed SMILES=O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1" "accession=SM845551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8455" "exact mass=249.00872" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.970 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.092272904315367" "computed normalized entropy=0.8157170426109445" "computed mass accuracy=0.19022473264096715" "computed mass error=-4.717600000958555E-5" "SPLASH=splash10-014j-0930000000-6ac1af4e98bf8f7a4d2b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=NC(NC2CC2)=NC(N)=N1" "cas=66215-27-8" "chebi=30260" "kegg=C14147" "pubchem cid=47866" "chemspider=43550" "InChI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)" "computed SMILES=N=C1NC(=N)NC(=NC2CC2)N1" "accession=SM845603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8456" "exact mass=166.09669" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.398 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.281692953368331" "computed normalized entropy=0.44343532968272775" "computed mass accuracy=0.17761394125747385" "computed mass error=2.968000003988891E-5" "SPLASH=splash10-014i-2900000000-40be1b7e35476a62fba1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1" "cas=119446-68-3" "chebi=81760" "kegg=C18459" "pubchem cid=86173" "chemspider=77730" "InChI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3" "computed SMILES=ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C3(OCC(O3)C)CN4N=CN=C4)C=C1" "accession=SM845701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8457" "exact mass=405.0647" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.983 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5473458017244166" "computed normalized entropy=0.4694849486286389" "computed mass accuracy=0.06707184931241465" "computed mass error=2.7235999993990845E-5" "SPLASH=splash10-0zfr-0190500000-e89b382fa09f859e06b1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1" "cas=35367-38-5" "chebi=34703" "kegg=D07829" "pubchem cid=37123" "chemspider=34065" "InChI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" "computed SMILES=O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2" "accession=SM845803" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8458" "exact mass=310.03206" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.074 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8705663418797478" "computed normalized entropy=0.41865391473158603" "computed mass accuracy=0.1210393670144623" "computed mass error=-3.764799998862145E-5" "SPLASH=splash10-0a4i-0900000000-e2755cab4c400036ab0e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1" "cas=35367-38-5" "chebi=34703" "kegg=D07829" "pubchem cid=37123" "chemspider=34065" "InChI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" "computed SMILES=O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2" "accession=SM845852" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8458" "exact mass=310.03206" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.064 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4862426538379585" "computed normalized entropy=0.8294878187406916" "computed mass accuracy=0.0464428744676091" "computed mass error=1.4351999993778009E-5" "SPLASH=splash10-0a4r-0962000000-d51ae063ca121dd27bda" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1" "cas=1593-77-7" "chebi=81960" "kegg=C18786" "pubchem cid=61899" "chemspider=55760" "InChI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3" "computed SMILES=O1C(C)CN(CC1C)C2CCCCCCCCCCC2" "accession=SM845901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8459" "exact mass=281.27186" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.992 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5159320131595677" "computed normalized entropy=0.5244764826594417" "computed mass accuracy=0.14432524396757831" "computed mass error=-4.073999997444844E-5" "SPLASH=splash10-00lr-4490000000-13eeb8180c6d88351f71" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1" "cas=79127-80-3" "chebi=5009" "kegg=C11078" "pubchem cid=51605" "chemspider=46739" "InChI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" "computed SMILES=OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC" "accession=SM846001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8460" "exact mass=301.13141" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.301 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3408818751175589" "computed normalized entropy=0.40240083434946694" "computed mass accuracy=0.05266455432801042" "computed mass error=1.591199998074444E-5" "SPLASH=splash10-000i-9410000000-358c1eb9b95e46c3a62b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C" "cas=67306-00-7" "chebi=83291" "kegg=C18726" "pubchem cid=91694" "chemspider=82797" "InChI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3" "computed SMILES=C=1C=C(C=CC1CC(C)CN2CCCCC2)C(C)(C)C" "accession=SM846103" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8461" "exact mass=273.24565" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.162 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9008235809499977" "computed normalized entropy=0.3326465589830467" "computed mass accuracy=0.09477383837676653" "computed mass error=-2.5992000018959516E-5" "SPLASH=splash10-00di-1190000000-55e37a8bb6339dc88cca" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1" "cas=361377-29-9" "chebi=83253" "pubchem cid=11048796" "chemspider=9223963" "InChI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+" "computed SMILES=FC=1C(=NC=NC1OC=2C=CC=CC2C(=NOC)C3=NOCCO3)OC=4C=CC=CC4Cl" "accession=SM846202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8462" "exact mass=458.07933" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.998 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.63524695688483" "computed normalized entropy=0.6900806451347599" "computed mass accuracy=0.003293496222705899" "computed mass error=-1.5119999829948938E-6" "SPLASH=splash10-0570-1921700000-748c739c23362939c457" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=c1cc(ncc1CN2CCN=C2O)Cl" "chebi=83544" "pubchem cid=15390532" "chemspider=10248201" "InChI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)" "computed SMILES=ClC1=NC=C(C=C1)CN2C(O)=NCC2" "accession=SM846301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8463" "exact mass=211.05124" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.737 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6198384132829968" "computed normalized entropy=0.4632732476069967" "computed mass accuracy=0.07365891945286374" "computed mass error=-1.5619999970795106E-5" "SPLASH=splash10-03fr-2980000000-63b3b5a83ecc5a1de517" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O" "cas=19044-88-3" "chebi=73163" "kegg=C18877" "pubchem cid=29393" "chemspider=27326" "InChI=InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" "computed SMILES=O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N" "accession=SM846503" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8465" "exact mass=346.09471" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.922 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.252735869762515" "computed normalized entropy=0.6736794762595313" "computed mass accuracy=0.053886177587002065" "computed mass error=1.870400001280359E-5" "SPLASH=splash10-0002-1489000000-177b45de55a6470abf00" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O" "cas=19044-88-3" "chebi=73163" "kegg=C18877" "pubchem cid=29393" "chemspider=27326" "InChI=InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" "computed SMILES=O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N" "accession=SM846552" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8465" "exact mass=346.09471" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.911 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.96834406801446" "computed normalized entropy=0.4454435547056202" "computed mass accuracy=0.0848944353798339" "computed mass error=-2.9295999979694898E-5" "SPLASH=splash10-0002-0219000000-b6c0af7ded5beda280e3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl" "cas=19666-30-9" "chebi=81786" "kegg=C18496" "pubchem cid=29732" "chemspider=27628" "InChI=InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3" "computed SMILES=O=C1OC(=NN1C2=CC(OC(C)C)=C(Cl)C=C2Cl)C(C)(C)C" "accession=SM846603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8466" "exact mass=344.06945" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.610 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.249866702037473" "computed normalized entropy=0.5876410112737706" "computed mass accuracy=0.06895858206809571" "computed mass error=-2.3795999936737644E-5" "SPLASH=splash10-0v0s-0947000000-7293dd686130829b61ef" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C" "cas=23950-58-5" "chebi=34935" "kegg=C14333" "pubchem cid=32154" "chemspider=29822" "InChI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)" "computed SMILES=ClC=1C=C(Cl)C=C(C1)C(O)=NC(C#C)(C)C" "accession=SM846703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8467" "exact mass=255.02177" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.240 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4389695966926324" "computed normalized entropy=0.4887075625863367" "computed mass accuracy=0.17705806769284615" "computed mass error=-4.533200001333171E-5" "SPLASH=splash10-0079-0920000000-5941a8b19108259e5253" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1" "cas=175013-18-0" "chebi=78780" "pubchem cid=6422843" "chemspider=4928348" "InChI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3" "computed SMILES=O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3" "accession=SM846802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8468" "exact mass=387.09858" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.775 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.7958118494567863" "computed normalized entropy=0.6327025791615698" "computed mass accuracy=0.10374487995703825" "computed mass error=4.0264000006118295E-5" "SPLASH=splash10-03dl-0900000000-f4798046f93f0c4257f0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2" "cas=90717-03-6" "chebi=84199" "kegg=C18891" "pubchem cid=91749" "chemspider=82847" "InChI=InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)" "computed SMILES=O=C(O)C1=C(Cl)C=CC2=CC(=CN=C21)C" "accession=SM846901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8469" "exact mass=221.02436" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.133 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8454522943047325" "computed normalized entropy=0.43447653259590463" "computed mass accuracy=0.14491630916776482" "computed mass error=-3.217599999061349E-5" "SPLASH=splash10-0udi-0090000000-7aa98cf9a41a789453c0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1" "pubchem cid=86222983" "chemspider=34448786" "InChI=InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)" "computed SMILES=ClC1=NC=C(C=C1)CN2C(=NC(=N)O)SCC2" "accession=SM847002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8470" "exact mass=270.03421" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.190 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5251342379953425" "computed normalized entropy=0.4864095204664236" "computed mass accuracy=0.05293654285132053" "computed mass error=1.4347999979236192E-5" "SPLASH=splash10-004i-0970000000-b107001afbf1022298ad" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O" "cas=153719-23-4" "chebi=39186" "kegg=C18513" "pubchem cid=5821911" "chemspider=4712649" "InChI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+" "computed SMILES=O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2" "accession=SM847101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8471" "exact mass=291.01929" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.729 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.320658799530843" "computed normalized entropy=0.5817668790953512" "computed mass accuracy=0.12375584970741836" "computed mass error=3.614000002016837E-5" "SPLASH=splash10-01q9-0960000000-746796cf9eea25f7c980" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COP(=O)(OC)OC=C(Cl)Cl" "cas=62-73-7" "chebi=34690" "kegg=C14430" "pubchem cid=3039" "chemspider=2931" "InChI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" "computed SMILES=O=P(OC=C(Cl)Cl)(OC)OC" "accession=SM847202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8472" "exact mass=219.9459" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.616 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0772155609716736" "computed normalized entropy=0.41997537216008257" "computed mass accuracy=0.10547935051946739" "computed mass error=2.3306000031197982E-5" "SPLASH=splash10-004i-0930000000-62f725b3cb5b2d33fd64" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COP(=S)(OC)SCN1N=Nc2ccccc2C1=O" "cas=86-50-0" "chebi=2953" "kegg=C11018" "pubchem cid=2268" "chemspider=2181" "InChI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" "computed SMILES=O=C1C=2C=CC=CC2N=NN1CSP(=S)(OC)OC" "accession=SM847302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8473" "exact mass=317.00577" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.778 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.5760445620777834" "computed normalized entropy=0.7367478882263184" "computed mass accuracy=0.14425196461355308" "computed mass error=-4.587400002264985E-5" "SPLASH=splash10-000x-1900000000-562cf142df96a1aa92d3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C" "cas=51235-04-2" "chebi=5705" "kegg=C10926" "pubchem cid=39965" "chemspider=36542" "InChI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3" "computed SMILES=O=C1N=C(N(C(=O)N1C2CCCCC2)C)N(C)C" "accession=SM847401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8474" "exact mass=252.15863" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.051 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1711825672612797" "computed normalized entropy=0.48842106681935965" "computed mass accuracy=0.007425960546114784" "computed mass error=-1.879999985021641E-6" "SPLASH=splash10-00di-2920000000-61b844f132ad49edc4fb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C" "cas=13457-18-6" "chebi=81942" "kegg=C18761" "pubchem cid=26033" "chemspider=24247" "InChI=InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3" "computed SMILES=O=C(OCC)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C" "accession=SM847502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8475" "exact mass=373.08613" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.807 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.5239002714156253" "computed normalized entropy=0.6068697342116053" "computed mass accuracy=0.01168157470620606" "computed mass error=-4.369999999198626E-6" "SPLASH=splash10-00di-0987000000-a6c1dca59fde3a139f0d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC(=O)Oc1cccc2OC(C)(C)Oc12" "cas=23370-76-5" "chebi=34556" "kegg=C14433" "pubchem cid=2314" "chemspider=2224" "InChI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)" "computed SMILES=OC(=NC)OC1=CC=CC=2OC(OC12)(C)C" "accession=SM847601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8476" "exact mass=223.08446" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.032 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1804513048583942" "computed normalized entropy=0.4922864306249682" "computed mass accuracy=0.1512595066698962" "computed mass error=-3.389599999081838E-5" "SPLASH=splash10-0aor-1900000000-a9609f640fae38178ab7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" "cas=563-12-2" "chebi=38663" "kegg=C18725" "pubchem cid=3286" "chemspider=3171" "InChI=InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" "computed SMILES=S=P(OCC)(OCC)SCSP(=S)(OCC)OCC" "accession=SM847702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8477" "exact mass=383.98762" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.793 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1223818560792047" "computed normalized entropy=0.5877679602317557" "computed mass accuracy=0.019626233898880407" "computed mass error=7.555999957276072E-6" "SPLASH=splash10-01vn-0900000000-ec58bd8bbff6a945898d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O" "cas=2642-71-9" "chebi=38587" "kegg=C18644" "pubchem cid=17531" "chemspider=16576" "InChI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3" "computed SMILES=O=C1C=2C=CC=CC2N=NN1CSP(=S)(OCC)OCC" "accession=SM847802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8478" "exact mass=345.03707" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.896 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.9285028915872147" "computed normalized entropy=0.7648934930998456" "computed mass accuracy=0.1329367366444042" "computed mass error=-4.60019999763972E-5" "SPLASH=splash10-03ei-1910000000-1829acc532363009f98c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOP(=O)(OCC)O\C(=C/Cl)c1ccc(Cl)cc1Cl" "cas=470-90-6" "pubchem cid=5377784" "chemspider=4526760" "InChI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-" "computed SMILES=O=P(OC(=CCl)C1=CC=C(Cl)C=C1Cl)(OCC)OCC" "accession=SM847901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8479" "exact mass=357.96953" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.636 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7571239082398937" "computed normalized entropy=0.6488520440000419" "computed mass accuracy=0.012808627118607292" "computed mass error=-4.5979999754308665E-6" "SPLASH=splash10-052b-5921000000-ca673e01864845cb768e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COP(=S)(OC)Oc1ccc(SC)c(C)c1" "cas=55-38-9" "chebi=34761" "kegg=D07950" "pubchem cid=3346" "chemspider=3229" "InChI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" "computed SMILES=S=P(OC1=CC=C(SC)C(=C1)C)(OC)OC" "accession=SM848001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8480" "exact mass=278.02002" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.290 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.186564869946027" "computed normalized entropy=0.5507315123309816" "computed mass accuracy=0.0036913951476208093" "computed mass error=1.030000021273736E-6" "SPLASH=splash10-001i-0290000000-9da11dc2725fc111b8c4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" "cas=298-00-0" "chebi=38746" "kegg=C14228" "pubchem cid=4130" "chemspider=3987" "InChI=InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" "computed SMILES=O=N(=O)C1=CC=C(OP(=S)(OC)OC)C=C1" "accession=SM848103" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8481" "exact mass=263.00173" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.968 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3339212424870697" "computed normalized entropy=0.7443551420475041" "computed mass accuracy=0.02291588532084964" "computed mass error=-6.049999967672193E-6" "SPLASH=splash10-024m-0950000000-b37490e472102dbf68f9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOCN(C(=O)CCl)c1c(C)cccc1CC" "cas=35439-70-4" "chebi=2394" "kegg=C10925" "pubchem cid=1988" "chemspider=1911" "InChI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" "computed SMILES=O=C(N(C=1C(=CC=CC1CC)C)COCC)CCl" "accession=SM848201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8482" "exact mass=269.11826" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.858 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9108650049620757" "computed normalized entropy=0.5253112699070221" "computed mass accuracy=0.12053656549413438" "computed mass error=-3.256000002238579E-5" "SPLASH=splash10-00dj-2690000000-eb49f152d18bfb1f24fd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC(=O)Nc1ccc(Cl)c(Cl)c1" "cas=709-98-8" "chebi=34936" "kegg=C14229" "pubchem cid=4933" "chemspider=4764" "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)" "computed SMILES=ClC1=CC=C(N=C(O)CC)C=C1Cl" "accession=SM848402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8484" "exact mass=217.00612" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.816 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1423625133687356" "computed normalized entropy=0.6375646580848826" "computed mass accuracy=0.02170508788833328" "computed mass error=4.732000007834358E-6" "SPLASH=splash10-03xr-0950000000-ac97f120301f9f7032ad" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC(=O)Nc1ccc(Cl)c(Cl)c1" "cas=709-98-8" "chebi=34936" "kegg=C14229" "pubchem cid=4933" "chemspider=4764" "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)" "computed SMILES=ClC1=CC=C(N=C(O)CC)C=C1Cl" "accession=SM848453" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8484" "exact mass=217.00612" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.789 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7338685836693277" "computed normalized entropy=0.45597818840953674" "computed mass accuracy=0.20031592774166262" "computed mass error=-4.326800001308584E-5" "SPLASH=splash10-066r-0690000000-7942440ec1a40c6c5825" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1" "cas=60120-20-9" "chebi=8450" "kegg=C10986" "pubchem cid=36242" "chemspider=33326" "InChI=InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3" "computed SMILES=O=C1N(C=2C=C(Cl)C=C(Cl)C2)C(=O)C3(C)CC13C" "accession=SM848503" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8485" "exact mass=283.01668" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.594 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3596042768710768" "computed normalized entropy=0.6198616985908427" "computed mass accuracy=0.1410021688894885" "computed mass error=4.0048000016668084E-5" "SPLASH=splash10-001i-1290000000-cc881c8e5141a4635abe" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1" "cas=60120-20-9" "chebi=8450" "kegg=C10986" "pubchem cid=36242" "chemspider=33326" "InChI=InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3" "computed SMILES=O=C1N(C=2C=C(Cl)C=C(Cl)C2)C(=O)C3(C)CC13C" "accession=SM848553" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8485" "exact mass=283.01668" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.605 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0095118525057953" "computed normalized entropy=0.4854725811095806" "computed mass accuracy=0.02819764155319079" "computed mass error=-7.951999975830404E-6" "SPLASH=splash10-001i-0090000000-2d2ed954680ad1cd59a0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNC(=O)Oc1cccc2ccccc12" "cas=63-25-2" "chebi=3390" "kegg=C07491" "pubchem cid=6129" "chemspider=5899" "InChI=InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)" "computed SMILES=OC(=NC)OC1=CC=CC=2C=CC=CC12" "accession=SM848601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8486" "exact mass=201.07898" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.468 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6115341771889378" "computed normalized entropy=0.2655859186484011" "computed mass accuracy=0.22469608283891152" "computed mass error=4.540800000540912E-5" "SPLASH=splash10-0002-0900000000-3047805a5b2313453e01" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F" "cas=101463-69-8" "chebi=39382" "kegg=C18430" "pubchem cid=91766" "chemspider=82863" "InChI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)" "computed SMILES=FC1=CC=CC(F)=C1C(O)=NC(O)=NC2=CC=C(OC3=CC=C(C=C3Cl)C(F)(F)F)C=C2F" "accession=SM848701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8487" "exact mass=488.03624" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.154 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9973204094576079" "computed normalized entropy=0.45390007910192687" "computed mass accuracy=0.03110561738144041" "computed mass error=-1.5211999993880454E-5" "SPLASH=splash10-0a4l-0900000000-8c2ce8abb31941acfef3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F" "cas=101463-69-8" "chebi=39382" "kegg=C18430" "pubchem cid=91766" "chemspider=82863" "InChI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)" "computed SMILES=FC1=CC=CC(F)=C1C(O)=NC(O)=NC2=CC=C(OC3=CC=C(C=C3Cl)C(F)(F)F)C=C2F" "accession=SM848751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8487" "exact mass=488.03624" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.172 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.676960782269437" "computed normalized entropy=0.7949882984531804" "computed mass accuracy=0.0755355430344374" "computed mass error=3.6787999988519005E-5" "SPLASH=splash10-0zi9-0926800000-516d331b4a3bb3ccf566" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl" "cas=2303-17-5" "chebi=81978" "kegg=C18813" "pubchem cid=5543" "chemspider=5342" "InChI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3" "computed SMILES=O=C(SCC(Cl)=C(Cl)Cl)N(C(C)C)C(C)C" "accession=SM848803" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8488" "exact mass=303.00182" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.774 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6670508204458723" "computed normalized entropy=0.556475234840717" "computed mass accuracy=0.019170478915514" "computed mass error=5.828000041674386E-6" "SPLASH=splash10-0udl-4809000000-6fc8b9e6839d1cc23063" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1" "cas=53179-11-6" "chebi=6532" "kegg=D08144" "pubchem cid=3955" "chemspider=3818" "InChI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" "computed SMILES=O=C(N(C)C)C(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(O)(C4=CC=C(Cl)C=C4)CC3" "accession=SM848903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8489" "exact mass=476.22306" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.808 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2483923382844107" "computed normalized entropy=0.5023900348091214" "computed mass accuracy=0.06700328961192767" "computed mass error=-3.1976000002487126E-5" "SPLASH=splash10-016r-0090300000-e11942e343a28799a5ab" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C" "cas=60-87-7" "chebi=8461" "kegg=C07404" "pubchem cid=4927" "chemspider=4758" "InChI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3" "computed SMILES=S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C" "accession=SM849001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8490" "exact mass=284.13472" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.328 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.303015081820913" "computed normalized entropy=0.4811635623632714" "computed mass accuracy=0.015290627095502576" "computed mass error=4.359999991265795E-6" "SPLASH=splash10-000i-9220000000-9d761be1437f10dcc94b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1" "cas=60628-96-8" "chebi=78692" "kegg=D01775" "pubchem cid=2378" "chemspider=2287" "InChI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H" "computed SMILES=N=1C=CN(C1)C(C=2C=CC=CC2)C=3C=CC(=CC3)C=4C=CC=CC4" "accession=SM849101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8491" "exact mass=310.147" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.695 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2486291055972942" "computed normalized entropy=0.48680458425620915" "computed mass accuracy=0.0817086570887328" "computed mass error=2.5424000000384694E-5" "SPLASH=splash10-0006-0190000000-e6d6c0b5fe503dddd253" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(Br)C=C(Br)C=C1CNC1CCC(O)CC1" "cas=15942-05-9" "pubchem cid=2132" "chemspider=2047" "InChI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2" "computed SMILES=BrC=1C=C(Br)C(N)=C(C1)CNC2CCC(O)CC2" "accession=SM849201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8492" "exact mass=375.97859" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.782 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1317032724025409" "computed normalized entropy=0.5442342329509858" "computed mass accuracy=0.09709646981109879" "computed mass error=3.6604000058559905E-5" "SPLASH=splash10-03di-0192000000-e763f5c427d838f875b9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1" "cas=90729-43-4" "kegg=D01478" "pubchem cid=3191" "chemspider=3079" "InChI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3" "computed SMILES=O=C(C1=CC=C(C=C1)C(C)(C)C)CCCN2CCC(OC(C=3C=CC=CC3)C=4C=CC=CC4)CC2" "accession=SM849302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8493" "exact mass=469.29808" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.405 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5685398190468727" "computed normalized entropy=0.5792137156129741" "computed mass accuracy=0.09464488403696956" "computed mass error=4.451200004496059E-5" "SPLASH=splash10-0gi0-0930400000-a3b7001dd8bec489cf92" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1" "cas=3575-80-2" "kegg=D07309" "pubchem cid=15387" "chemspider=14646" "InChI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3" "computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CCC(C)CC2" "accession=SM849401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8494" "exact mass=263.16854" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.331 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.134123329280898" "computed normalized entropy=0.6329662818913485" "computed mass accuracy=0.07019568029912329" "computed mass error=-1.854399999956513E-5" "SPLASH=splash10-0300-0940000000-5f2b3e89368f333f4076" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1" "cas=5633-20-5" "chebi=7856" "kegg=D00465" "pubchem cid=4634" "chemspider=4473" "InChI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" "computed SMILES=O=C(OCC#CCN(CC)CC)C(O)(C=1C=CC=CC1)C2CCCCC2" "accession=SM849703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8497" "exact mass=357.23039" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.182 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.7695178014392576" "computed normalized entropy=0.673705370912956" "computed mass accuracy=0.0841564134862331" "computed mass error=3.014800000755713E-5" "SPLASH=splash10-0a4i-8609000000-b2a50c9ada94fb87686a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC" "cas=80873-62-7" "chebi=7582" "kegg=C07713" "pubchem cid=4507" "chemspider=4351" "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" "computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=C(C2)N(=O)=O)C)C" "accession=SM849802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8498" "exact mass=360.13214" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.669 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.035721685778649" "computed normalized entropy=0.652287827436239" "computed mass accuracy=0.03422501093545683" "computed mass error=-1.2359999914224318E-5" "SPLASH=splash10-016r-0159000000-4e10a6643ba97ab23a0f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC" "cas=80873-62-7" "chebi=7582" "kegg=C07713" "pubchem cid=4507" "chemspider=4351" "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" "computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=C(C2)N(=O)=O)C)C" "accession=SM849851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8498" "exact mass=360.13214" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.651 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.218069162264883" "computed normalized entropy=0.5613597439798557" "computed mass accuracy=0.1103794252867878" "computed mass error=3.964000006817514E-5" "SPLASH=splash10-0ab9-2539000000-3d9a9111a145f234fc24" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC[C@]1(CC[C@@H](O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@H](OC)[C@@H](C)C(O)=O)O1)[C@H]1O[C@@H](C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C" "pubchem cid=28263" "chemspider=26293" "InChI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-/m0/s1" "computed SMILES=O=C(O)C(C)C(OC)C(C)C1OC2(OC(C)(CC2)C3OC(CC)(CC3)C4OC(CC4C)C5OC(O)(CO)C(C)CC5C)CC(O)C1C" "accession=SM849951" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8499" "exact mass=670.4292" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.973 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6393360025118495" "computed normalized entropy=0.2909743542405398" "computed mass accuracy=0.05497878084508354" "computed mass error=-3.680399993299943E-5" "SPLASH=splash10-014i-0000009000-804faad3ea2675612b12" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" "cas=54-31-9" "chebi=47426" "kegg=D00331" "pubchem cid=3440" "chemspider=3322" "InChI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" "computed SMILES=O=C(O)C1=CC(=C(Cl)C=C1NCC=2OC=CC2)S(=O)(=O)N" "accession=SM850104" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8501" "exact mass=330.00772" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.085 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.724200045952452" "computed normalized entropy=0.2556108411220594" "computed mass accuracy=0.011685271125513364" "computed mass error=3.868000021611806E-6" "SPLASH=splash10-001i-9000000000-f6727b05eb8ee02a6e7c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" "cas=54-31-9" "chebi=47426" "kegg=D00331" "pubchem cid=3440" "chemspider=3322" "InChI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" "computed SMILES=O=C(O)C1=CC(=C(Cl)C=C1NCC=2OC=CC2)S(=O)(=O)N" "accession=SM850151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8501" "exact mass=330.00772" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.167 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6796116225439297" "computed normalized entropy=0.47241833809101197" "computed mass accuracy=0.13413965462573937" "computed mass error=-4.41320000277301E-5" "SPLASH=splash10-0ug0-0193000000-b55039ca13cbc3acd9a8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1(C(=O)NCNC1=O)c1ccccc1" "cas=125-33-7" "chebi=8412" "kegg=C07371" "pubchem cid=4909" "chemspider=4740" "InChI=InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)" "computed SMILES=OC1=NCN=C(O)C1(C=2C=CC=CC2)CC" "accession=SM850201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8502" "exact mass=218.10553" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.372 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7947507876403754" "computed normalized entropy=0.5991025311187673" "computed mass accuracy=0.016831513232032472" "computed mass error=-3.6879999925076845E-6" "SPLASH=splash10-03xu-2900000000-c1f7b0b63b199254dd07" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1" "cas=57-68-1" "chebi=102265" "kegg=D02436" "pubchem cid=5327" "chemspider=5136" "InChI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" "computed SMILES=O=S(=O)(NC=1N=C(C=C(N1)C)C)C2=CC=C(N)C=C2" "accession=SM850301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8503" "exact mass=278.08375" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.832 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.133366542827376" "computed normalized entropy=0.6101421219099594" "computed mass accuracy=0.08129248146496051" "computed mass error=-2.2687999944537296E-5" "SPLASH=splash10-0kdi-2690000000-d311ca6b0cea5c0bc915" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O" "cas=5939-37-7" "pubchem cid=5385077" "chemspider=4532295" "InChI=InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)" "computed SMILES=O=C1N=C2NC(=N)NC(N)=C2N=C1CN(C3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O)C" "accession=SM850501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8505" "exact mass=470.16623" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.378 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3599210580993875" "computed normalized entropy=0.41261783073264563" "computed mass accuracy=0.013634043492496214" "computed mass error=-6.423999991511664E-6" "SPLASH=splash10-006x-0903000000-bf096d9770c8bb8e6cfa" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O" "cas=5939-37-7" "pubchem cid=5385077" "chemspider=4532295" "InChI=InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)" "computed SMILES=O=C1N=C2NC(=N)NC(N)=C2N=C1CN(C3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O)C" "accession=SM850551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8505" "exact mass=470.16623" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.348 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3243195272463217" "computed normalized entropy=0.7634430603784148" "computed mass accuracy=0.097144038689935" "computed mass error=4.557600004773121E-5" "SPLASH=splash10-014l-0722900000-d89277c9a7711e508c79" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O" "cas=58581-89-8" "chebi=2950" "kegg=C07768" "pubchem cid=2267" "chemspider=2180" "InChI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" "computed SMILES=O=C1C=2C=CC=CC2C(=NN1C3CCN(C)CCC3)CC4=CC=C(Cl)C=C4" "accession=SM850803" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8508" "exact mass=381.16079" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.953 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.219326222295499" "computed normalized entropy=0.4397789735328976" "computed mass accuracy=0.0887881537156238" "computed mass error=3.393200000800789E-5" "SPLASH=splash10-03e9-2908000000-3d19ebb91515adce237b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" "cas=136434-34-9" "chebi=36795" "kegg=D07880" "pubchem cid=60835" "chemspider=54822" "InChI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" "computed SMILES=O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCNC" "accession=SM850903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8509" "exact mass=297.11874" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.896 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7015630551173633" "computed normalized entropy=0.6847593471016434" "computed mass accuracy=0.03766192819580758" "computed mass error=-1.1228000005303329E-5" "SPLASH=splash10-0002-0590000000-894e0be7451e63140e89" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1" "cas=10238-21-8" "chebi=5441" "kegg=C07022" "pubchem cid=3488" "chemspider=3368" "InChI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" "computed SMILES=O=S(=O)(NC(O)=NC1CCCCC1)C2=CC=C(C=C2)CCN=C(O)C3=CC(Cl)=CC=C3OC" "accession=SM851101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8511" "exact mass=493.14382" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.241 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8497496407054013" "computed normalized entropy=0.46589764203269274" "computed mass accuracy=0.008750359908287743" "computed mass error=4.323999974076287E-6" "SPLASH=splash10-014i-0906000000-4ed189ce2c190cc04470" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1" "cas=10238-21-8" "chebi=5441" "kegg=C07022" "pubchem cid=3488" "chemspider=3368" "InChI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" "computed SMILES=O=S(=O)(NC(O)=NC1CCCCC1)C2=CC=C(C=C2)CCN=C(O)C3=CC(Cl)=CC=C3OC" "accession=SM851151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8511" "exact mass=493.14382" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.236 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6688079074584197" "computed normalized entropy=0.5570617648948406" "computed mass accuracy=0.08874773556031462" "computed mass error=-4.367599996157878E-5" "SPLASH=splash10-00dl-0901300000-a19ba3565aec1b9acb36" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O" "cas=93479-97-1" "chebi=5383" "kegg=D00593" "pubchem cid=3476" "chemspider=3357" "InChI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" "computed SMILES=O=C1C(=C(C)CN1C(O)=NCCC2=CC=C(C=C2)S(=O)(=O)NC(O)=NC3CCC(C)CC3)CC" "accession=SM851202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8512" "exact mass=490.22499" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.526 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1695001128620084" "computed normalized entropy=0.5464334008934397" "computed mass accuracy=0.06679528204685546" "computed mass error=3.281200002902551E-5" "SPLASH=splash10-0fb9-0904000000-d6963d3854c74729a002" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O" "cas=93479-97-1" "chebi=5383" "kegg=D00593" "pubchem cid=3476" "chemspider=3357" "InChI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" "computed SMILES=O=C1C(=C(C)CN1C(O)=NCCC2=CC=C(C=C2)S(=O)(=O)NC(O)=NC3CCC(C)CC3)CC" "accession=SM851253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8512" "exact mass=490.22499" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.512 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2194177407652684" "computed normalized entropy=0.529586395949286" "computed mass accuracy=0.03104548347354643" "computed mass error=-1.5188000020316395E-5" "SPLASH=splash10-004i-0092300000-285644d8691c9bbbb3c1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1" "cas=106266-06-2" "chebi=8871" "kegg=D00426" "pubchem cid=5073" "chemspider=4895" "InChI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" "computed SMILES=O=C1C(=C(N=C2N1CCCC2)C)CCN3CCC(C4=NOC=5C=C(F)C=CC54)CC3" "accession=SM851301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8513" "exact mass=410.2118" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.132 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8007677736414387" "computed normalized entropy=0.347769025378429" "computed mass accuracy=0.047847972096074706" "computed mass error=1.9676000022172957E-5" "SPLASH=splash10-0006-0900300000-2ca53f2d737c37046831" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1" "cas=157212-55-0" "chebi=51450" "kegg=D07538" "pubchem cid=104865" "chemspider=94651" "InChI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)" "computed SMILES=O=S(=O)(NC=1N=C(N=C(OCCO)C1OC=2C=CC=CC2OC)C3=NC=CC=N3)C4=CC=C(C=C4)C(C)(C)C" "accession=SM851503" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8515" "exact mass=551.18385" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.089 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.095450586988085" "computed normalized entropy=0.6624361166750371" "computed mass accuracy=0.055502524409203176" "computed mass error=-3.064800000629475E-5" "SPLASH=splash10-0udi-1690040000-c561d9dbb5ed88285519" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1" "cas=157212-55-0" "chebi=51450" "kegg=D07538" "pubchem cid=104865" "chemspider=94651" "InChI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)" "computed SMILES=O=S(=O)(NC=1N=C(N=C(OCCO)C1OC=2C=CC=CC2OC)C3=NC=CC=N3)C4=CC=C(C=C4)C(C)(C)C" "accession=SM851552" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8515" "exact mass=551.18385" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.100 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5540925378714392" "computed normalized entropy=0.40364492446502126" "computed mass accuracy=0.038809357013350886" "computed mass error=2.1352000089791545E-5" "SPLASH=splash10-0udj-0810090000-b97444dff91ec725276d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F" "cas=184007-95-2" "chebi=41423" "kegg=C07589" "pubchem cid=2662" "chemspider=2562" "InChI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" "computed SMILES=O=S(=O)(N)C1=CC=C(C=C1)N2N=C(C=C2C=3C=CC(=CC3)C)C(F)(F)F" "accession=SM851602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8516" "exact mass=381.07588" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.089 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.2554354096074523" "computed normalized entropy=0.5223952794533812" "computed mass accuracy=0.10901290592263889" "computed mass error=4.165199993622082E-5" "SPLASH=splash10-001i-0029000000-13ff69b3abd31dde6bae" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F" "cas=184007-95-2" "chebi=41423" "kegg=C07589" "pubchem cid=2662" "chemspider=2562" "InChI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" "computed SMILES=O=S(=O)(N)C1=CC=C(C=C1)N2N=C(C=C2C=3C=CC(=CC3)C)C(F)(F)F" "accession=SM851653" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8516" "exact mass=381.07588" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.081 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7945199905295448" "computed normalized entropy=0.5088872728703414" "computed mass accuracy=0.016702248110677043" "computed mass error=-6.3480000562776695E-6" "SPLASH=splash10-001i-0029000000-1a5ed66ff895eeb127ce" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2" "cas=57808-66-9" "chebi=31515" "kegg=D01745" "pubchem cid=3151" "chemspider=3039" "InChI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" "computed SMILES=ClC=1C=CC2=C(N=C(O)N2C3CCN(CCCN4C(O)=NC=5C=CC=CC54)CC3)C1" "accession=SM851701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8517" "exact mass=425.16185" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.663 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3108617513887943" "computed normalized entropy=0.48406109711528145" "computed mass accuracy=0.06731600199599683" "computed mass error=-2.868799998623217E-5" "SPLASH=splash10-004i-0900300000-877326ac38180c1229cd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2" "cas=57808-66-9" "chebi=31515" "kegg=D01745" "pubchem cid=3151" "chemspider=3039" "InChI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" "computed SMILES=ClC=1C=CC2=C(N=C(O)N2C3CCN(CCCN4C(O)=NC=5C=CC=CC54)CC3)C1" "accession=SM851751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8517" "exact mass=425.16185" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.750 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1232312028055298" "computed normalized entropy=0.5772266532197431" "computed mass accuracy=0.05496109200788413" "computed mass error=2.3311999996167287E-5" "SPLASH=splash10-00xr-0700900000-fbaf0980af220c88125f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1" "cas=154598-52-4" "chebi=119486" "kegg=C08088" "pubchem cid=64139" "chemspider=57715" "InChI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" "computed SMILES=FC(F)(F)C1(C#CC2CC2)OC(O)=NC=3C=CC(Cl)=CC31" "accession=SM851803" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8518" "exact mass=315.02739" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.374 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.265835845652049" "computed normalized entropy=0.7541068888430162" "computed mass accuracy=0.10483658914245497" "computed mass error=3.313199999865901E-5" "SPLASH=splash10-0giu-1290000000-c402be3d2864520be5fb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1" "cas=154598-52-4" "chebi=119486" "kegg=C08088" "pubchem cid=64139" "chemspider=57715" "InChI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" "computed SMILES=FC(F)(F)C1(C#CC2CC2)OC(O)=NC=3C=CC(Cl)=CC31" "accession=SM851853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8518" "exact mass=315.02739" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.374 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0968845416304824" "computed normalized entropy=0.5997082816978156" "computed mass accuracy=0.0473472878031785" "computed mass error=-1.4868000050682895E-5" "SPLASH=splash10-03dl-0098000000-f0d050ef36094b37e62d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F" "cas=3481-84-3" "chebi=5138" "kegg=C07571" "pubchem cid=5324346" "chemspider=4481878" "InChI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" "computed SMILES=FC(F)(F)C1=CC=C(C=C1)C(=NOCCN)CCCCOC" "accession=SM851903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8519" "exact mass=318.15551" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.085 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.056572002505075" "computed normalized entropy=0.5502284076808304" "computed mass accuracy=0.03580617789237873" "computed mass error=1.1427999993429694E-5" "SPLASH=splash10-00di-9033000000-d6a8b06f446107932c1c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CN=CC=C3)=C(C)C=C2)CC1" "cas=220127-57-1" "kegg=D08066" "pubchem cid=5291" "chemspider=5101" "InChI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" "computed SMILES=O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C=C4)CN5CCN(C)CC5" "accession=SM852103" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8521" "exact mass=493.25901" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.777 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.052966499256734" "computed normalized entropy=0.6629432520313437" "computed mass accuracy=0.03113301475023233" "computed mass error=1.538800000844276E-5" "SPLASH=splash10-0006-3379600000-f122458b106bcf2c8b8e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O" "cas=51-49-0" "chebi=30660" "pubchem cid=853" "chemspider=830" "InChI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" "computed SMILES=O=C(O)C(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1" "accession=SM852253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8522" "exact mass=776.6867" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.088 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3031163888491315" "computed normalized entropy=0.21865225550240636" "computed mass accuracy=0.030724033533807565" "computed mass error=-2.3831999897083733E-5" "SPLASH=splash10-004i-0900000000-6e0a640216afcce0837e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1" "cas=7/06/3625" "kegg=D08160" "pubchem cid=4031" "chemspider=3891" "InChI=InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3" "computed SMILES=O=C(OCCCCN(CC)C(C)CC1=CC=C(OC)C=C1)C2=CC=C(OC)C(OC)=C2" "accession=SM852303" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8523" "exact mass=429.25152" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.687 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3996254969086137" "computed normalized entropy=0.45971922544121563" "computed mass accuracy=0.0018128625151342277" "computed mass error=7.800000503266347E-7" "SPLASH=splash10-00ea-0900300000-a95ec1fe9eb9355e870d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2" "cas=99614-02-5" "chebi=7773" "kegg=C07325" "pubchem cid=4595" "chemspider=4434" "InChI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3" "computed SMILES=O=C1C=2C=3C=CC=CC3N(C2CCC1CN4C=CN=C4C)C" "accession=SM852501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8525" "exact mass=293.15281" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.277 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3970715004290253" "computed normalized entropy=0.5293827779909203" "computed mass accuracy=0.04001902363192925" "computed mass error=1.1771999993470672E-5" "SPLASH=splash10-006x-0790000000-39dfc83ad8c54c21d83d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1" "cas=105390-47-4" "chebi=8228" "kegg=D08378" "pubchem cid=4829" "chemspider=4663" "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)" "computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2" "accession=SM852602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8526" "exact mass=356.11946" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.023 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.292073864537666" "computed normalized entropy=0.4243929519218223" "computed mass accuracy=0.11060500349111978" "computed mass error=-3.949999990027209E-5" "SPLASH=splash10-053r-0906000000-a73152b364036b45dfeb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1" "cas=105390-47-4" "chebi=8228" "kegg=D08378" "pubchem cid=4829" "chemspider=4663" "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)" "computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2" "accession=SM852651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8526" "exact mass=356.11946" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.036 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3376234160399125" "computed normalized entropy=0.17350411384812375" "computed mass accuracy=0.035200142288664076" "computed mass error=1.2499999968440534E-5" "SPLASH=splash10-0a4i-0009000000-c67370f6cb2ad36cab3e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1" "cas=224785-90-4" "kegg=D08668" "chemspider=99300" "pubchem cid=135400189" "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)" "computed SMILES=O=C1N=C(NN2C(=NC(=C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(CC)CC4" "accession=SM852853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8528" "exact mass=488.2206" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.499 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6380833415415672" "computed normalized entropy=0.5908136783512103" "computed mass accuracy=0.003070523810648163" "computed mass error=1.4960000385144667E-6" "SPLASH=splash10-000i-0040900000-a78a646244f2fb1f6276" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2" "cas=146939-27-7" "chebi=10119" "kegg=D08687" "pubchem cid=60854" "chemspider=54841" "InChI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)" "computed SMILES=ClC1=CC=2N=C(O)CC2C=C1CCN3CCN(C4=NSC=5C=CC=CC54)CC3" "accession=SM852903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8529" "exact mass=412.11246" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.194 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6213896263965768" "computed normalized entropy=0.5245445997142454" "computed mass accuracy=0.08707403670413892" "computed mass error=-3.597199992100286E-5" "SPLASH=splash10-01ox-0900400000-0a17dd0e237f50ba91c5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl" "cas=94188-84-8" "pubchem cid=2806" "chemspider=2704" "InChI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3" "computed SMILES=O=C(OC)C(C=1C=CC=CC1Cl)N2CC=3C=CSC3CC2" "accession=SM853101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8531" "exact mass=321.05903" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.065 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8570347345513316" "computed normalized entropy=0.6554517817894636" "computed mass accuracy=0.010656190887795926" "computed mass error=-3.4319999713261495E-6" "SPLASH=splash10-0230-0935000000-88f82034b7c68c075892" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N" "cas=120511-73-1" "chebi=2704" "kegg=C08159" "pubchem cid=2187" "chemspider=2102" "InChI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" "computed SMILES=N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)CN2N=CN=C2)(C)C" "accession=SM853202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8532" "exact mass=293.16405" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.142 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0104794347493256" "computed normalized entropy=0.3373063219533106" "computed mass accuracy=0.07345380074170955" "computed mass error=-2.160800005412966E-5" "SPLASH=splash10-004i-0090000000-8ccdc5fa9f18334eae92" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O" "cas=42835-25-6" "chebi=85269" "pubchem cid=3374" "chemspider=3257" "InChI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)" "computed SMILES=O=C(O)C1=CN2C=3C(=CC(F)=CC3CCC2C)C1=O" "accession=SM853301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8533" "exact mass=261.08012" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.427 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9048136222611346" "computed normalized entropy=0.392955563298904" "computed mass accuracy=0.009676161505198705" "computed mass error=2.536000010877615E-6" "SPLASH=splash10-03di-0090000000-9604f2662310bea2bfe7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1" "cas=31431-39-7" "chebi=6704" "kegg=D00368" "pubchem cid=4030" "chemspider=3890" "InChI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" "computed SMILES=O=C(C=1C=CC=CC1)C=2C=CC=3N=C(N=C(O)OC)NC3C2" "accession=SM853401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8534" "exact mass=295.09569" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.807 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0501296082847051" "computed normalized entropy=0.4226032428116754" "computed mass accuracy=0.110515597590442" "computed mass error=3.272399999332265E-5" "SPLASH=splash10-03dj-0090000000-ff4e75f9a9b74480c8b5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1" "cas=31431-39-7" "chebi=6704" "kegg=D00368" "pubchem cid=4030" "chemspider=3890" "InChI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" "computed SMILES=O=C(C=1C=CC=CC1)C=2C=CC=3N=C(N=C(O)OC)NC3C2" "accession=SM853455" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8534" "exact mass=295.09569" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.737 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.2742366532657172" "computed normalized entropy=0.24962095918131857" "computed mass accuracy=0.05194356526532784" "computed mass error=-1.5275999999175838E-5" "SPLASH=splash10-03di-0090000000-85dd5a77b566811c09d7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1" "cas=54965-21-8" "chebi=16664" "kegg=D00134" "pubchem cid=2082" "chemspider=1998" "InChI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" "computed SMILES=OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC" "accession=SM853502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8535" "exact mass=265.0885" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.275 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2146705276803245" "computed normalized entropy=0.5065569549510769" "computed mass accuracy=0.09876142346457675" "computed mass error=2.6279999985945324E-5" "SPLASH=splash10-00lr-0190000000-e151fe2dd28c96284d59" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1" "cas=54965-21-8" "chebi=16664" "kegg=D00134" "pubchem cid=2082" "chemspider=1998" "InChI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" "computed SMILES=OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC" "accession=SM853555" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8535" "exact mass=265.0885" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.266 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6863385895723255" "computed normalized entropy=0.9901772795467196" "computed mass accuracy=0.08224742998196449" "computed mass error=-2.1720000006553164E-5" "SPLASH=splash10-001r-0790000000-8ba2b09e2eefe111496f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" "cas=82640-04-8" "chebi=8772" "kegg=C07228" "pubchem cid=5035" "chemspider=4859" "InChI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" "computed SMILES=O=C(C1=CC=C(OCCN2CCCCC2)C=C1)C3=C(SC4=CC(O)=CC=C43)C=5C=CC(O)=CC5" "accession=SM853603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8536" "exact mass=473.16608" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.611 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8252341754690584" "computed normalized entropy=0.536644590316917" "computed mass accuracy=0.09417651854792315" "computed mass error=4.465600000003178E-5" "SPLASH=splash10-0229-6600900000-ea14790ae9aed263379b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" "cas=82640-04-8" "chebi=8772" "kegg=C07228" "pubchem cid=5035" "chemspider=4859" "InChI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" "computed SMILES=O=C(C1=CC=C(OCCN2CCCCC2)C=C1)C3=C(SC4=CC(O)=CC=C43)C=5C=CC(O)=CC5" "accession=SM853653" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8536" "exact mass=473.16608" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.649 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7862180875652305" "computed normalized entropy=0.5419619235374147" "computed mass accuracy=0.007082362951758405" "computed mass error=-3.3439999924667063E-6" "SPLASH=splash10-0229-0035900000-dcf0b4afb1abd2691c7c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O" "cas=96829-58-2" "pubchem cid=3034010" "chemspider=2298564" "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" "computed SMILES=O=C(OC(CCCCCCCCCCC)CC1OC(=O)C1CCCCCC)C(N=CO)CC(C)C" "accession=SM854101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8541" "exact mass=495.39237" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=15.627 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.3690437684622703" "computed normalized entropy=0.7755973026583124" "computed mass accuracy=0.10113624160151014" "computed mass error=5.0203999990117154E-5" "SPLASH=splash10-02t9-8904000000-fc005bdc0b16cd7dc7e8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1" "cas=122-11-2" "chebi=32161" "kegg=D01142" "pubchem cid=5323" "chemspider=5132" "InChI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" "computed SMILES=O=S(=O)(NC=1N=C(N=C(OC)C1)OC)C2=CC=C(N)C=C2" "accession=SM854202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8542" "exact mass=310.07358" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.004 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1261447561350018" "computed normalized entropy=0.5652836038326406" "computed mass accuracy=0.15453214911901536" "computed mass error=4.8072000026877504E-5" "SPLASH=splash10-0bt9-2917000000-c6e310b94c2dbece6ea3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1" "cas=122-11-2" "chebi=32161" "kegg=D01142" "pubchem cid=5323" "chemspider=5132" "InChI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" "computed SMILES=O=S(=O)(NC=1N=C(N=C(OC)C1)OC)C2=CC=C(N)C=C2" "accession=SM854253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8542" "exact mass=310.07358" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.996 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6051688933467215" "computed normalized entropy=0.33775119023506367" "computed mass accuracy=2.3295983541077157E-4" "computed mass error=7.200003437901614E-8" "SPLASH=splash10-0a4i-0009000000-6a816a27b2d84825241f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)CCC(=O)C1=CC=C(F)C=C1" "cas=366-77-8" "pubchem cid=101359" "chemspider=91589" "InChI=InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)" "computed SMILES=O=C(O)CCC(=O)C1=CC=C(F)C=C1" "accession=SM854306" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8543" "exact mass=196.05357" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.699 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.505371077685216" "computed normalized entropy=0.4517643119107552" "computed mass accuracy=0.24544709041334065" "computed mass error=-4.8367999994525235E-5" "SPLASH=splash10-00b9-0900000000-2acca3b1a052ebef9cfe" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)CCC(=O)C1=CC=C(F)C=C1" "cas=366-77-8" "pubchem cid=101359" "chemspider=91589" "InChI=InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)" "computed SMILES=O=C(O)CCC(=O)C1=CC=C(F)C=C1" "accession=SM854355" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8543" "exact mass=196.05357" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.644 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3554580251215641" "computed normalized entropy=0.3235518378849554" "computed mass accuracy=0.018621219617466333" "computed mass error=3.6319999878742237E-6" "SPLASH=splash10-0udi-0900000000-ef6a81d4a0d938863094" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1ccc2cc(ccc2c1)C(C)C(O)=O" "cas=26159-31-9" "pubchem cid=1302" "chemspider=1262" "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)" "computed SMILES=O=C(O)C(C1=CC=C2C=C(OC)C=CC2=C1)C" "accession=SM854403" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8544" "exact mass=230.09429" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.942 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1885182099615952" "computed normalized entropy=0.37905291099680705" "computed mass accuracy=0.1284802874504081" "computed mass error=2.969199999824923E-5" "SPLASH=splash10-000i-0900000000-464540b8d49ad8d21313" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1N(C(=O)C=C1C)c1ccccc1" "cas=60-80-0" "chebi=31225" "kegg=D01776" "pubchem cid=2206" "chemspider=2121" "InChI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" "computed SMILES=O=C1C=C(N(N1C=2C=CC=CC2)C)C" "accession=SM854601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8546" "exact mass=188.09496" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.069 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2720246166361195" "computed normalized entropy=0.3577778025207581" "computed mass accuracy=0.2062588376704221" "computed mass error=-3.90039999729197E-5" "SPLASH=splash10-000i-0900000000-5e1eb3bf34fe1cf98763" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(Oc1ccc(Cl)cc1)C(O)=O" "cas=882-09-7" "chebi=34648" "kegg=C13700" "pubchem cid=2797" "chemspider=2695" "InChI=InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)" "computed SMILES=O=C(O)C(OC1=CC=C(Cl)C=C1)(C)C" "accession=SM854751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8547" "exact mass=214.03967" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.676 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.07017549423332263" "computed normalized entropy=0.10124183752234661" "computed mass accuracy=0.01928345164691416" "computed mass error=4.107999984626076E-6" "SPLASH=splash10-004i-0900000000-64cdc882d304428f7aa2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" "cas=41859-67-0" "chebi=47612" "kegg=D01366" "pubchem cid=39042" "chemspider=35728" "InChI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" "computed SMILES=O=C(O)C(OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(Cl)C=C2)(C)C" "accession=SM854802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8548" "exact mass=361.10809" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.455 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0416349319454397" "computed normalized entropy=0.5839069116982409" "computed mass accuracy=0.10549123292152839" "computed mass error=3.8200000005872425E-5" "SPLASH=splash10-0079-0913000000-a4eb50a87f9a6c722663" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" "cas=41859-67-0" "chebi=47612" "kegg=D01366" "pubchem cid=39042" "chemspider=35728" "InChI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" "computed SMILES=O=C(O)C(OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(Cl)C=C2)(C)C" "accession=SM854852" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8548" "exact mass=361.10809" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.436 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2530453395228478" "computed normalized entropy=0.643937922894933" "computed mass accuracy=0.02721460209648538" "computed mass error=-9.799999986626062E-6" "SPLASH=splash10-00di-2392000000-f4f98f4b89b6ae9a88d1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" "cas=23593-75-1" "chebi=3764" "kegg=D00282" "pubchem cid=2812" "chemspider=2710" "InChI=InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" "computed SMILES=ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4C=NC=C4" "accession=SM854903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8549" "exact mass=344.10803" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.765 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8063150166859054" "computed normalized entropy=0.7844726443256689" "computed mass accuracy=0.006444223172616018" "computed mass error=-2.2240000134843285E-6" "SPLASH=splash10-00or-0391000000-e8d9d4c77703a87fdcd8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1" "cas=479-92-5" "chebi=135538" "kegg=D01380" "pubchem cid=3778" "chemspider=3646" "InChI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3" "computed SMILES=O=C1C(=C(N(N1C=2C=CC=CC2)C)C)C(C)C" "accession=SM855001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8550" "exact mass=230.14191" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.727 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.251914495817096" "computed normalized entropy=0.3417206032658617" "computed mass accuracy=0.046740373867029734" "computed mass error=1.080400002706483E-5" "SPLASH=splash10-001i-0190000000-d499d58b0fccdbd7758d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1" "cas=61869-08-7" "chebi=7936" "kegg=C07415" "pubchem cid=43815" "chemspider=39888" "InChI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" "computed SMILES=FC1=CC=C(C=C1)C2CCNCC2COC3=CC=C4OCOC4=C3" "accession=SM855502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8555" "exact mass=329.14272" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.722 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7854011680241957" "computed normalized entropy=0.48399553041319066" "computed mass accuracy=0.006905951808862881" "computed mass error=2.27999998969608E-6" "SPLASH=splash10-001i-2409000000-077fb077fbf0e4210f51" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)NCC(O)COc1cccc2ccccc12" "cas=525-66-6" "chebi=8499" "kegg=D08443" "pubchem cid=4946" "chemspider=4777" "InChI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" "computed SMILES=OC(COC1=CC=CC=2C=CC=CC12)CNC(C)C" "accession=SM855601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8556" "exact mass=259.15723" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.301 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.088041099369803" "computed normalized entropy=0.6200943441842443" "computed mass accuracy=0.018880362265092935" "computed mass error=-4.91200000851677E-6" "SPLASH=splash10-03di-4590000000-aaddd1419df983db1236" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" "cas=52-53-9" "chebi=9948" "kegg=C07188" "pubchem cid=2520" "chemspider=2425" "InChI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" "computed SMILES=N#CC(C1=CC=C(OC)C(OC)=C1)(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)C(C)C" "accession=SM855703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8557" "exact mass=454.28316" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.760 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.273238278295427" "computed normalized entropy=0.5465982651426297" "computed mass accuracy=0.07400990665011171" "computed mass error=-3.369600000269202E-5" "SPLASH=splash10-066r-0900300000-47a59c15bdbcbc62d6c6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12" "cas=81093-37-0" "chebi=63618" "kegg=D08410" "pubchem cid=54687" "chemspider=49398" "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" "computed SMILES=O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(O)CC(OC(=O)C(C)CC)C21)C" "accession=SM855853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8558" "exact mass=424.2461" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.829 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.055815557544167" "computed normalized entropy=0.5535951694532876" "computed mass accuracy=0.06495623737315426" "computed mass error=-2.749199995832896E-5" "SPLASH=splash10-00di-0607900000-e57e263ad3f74bfda195" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1" "cas=439-14-5" "chebi=49575" "kegg=C06948" "pubchem cid=3016" "chemspider=2908" "InChI=InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" "computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3)C" "accession=SM856001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8560" "exact mass=284.07164" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.075 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7891019205949985" "computed normalized entropy=0.4672942005578334" "computed mass accuracy=0.05863639857118551" "computed mass error=-1.6716000004635134E-5" "SPLASH=splash10-000i-0290000000-b867d84dd13d808b9cc2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1" "cas=56105-81-8" "chebi=6128" "kegg=C01716" "pubchem cid=3825" "chemspider=3693" "InChI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" "computed SMILES=O=C(O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C" "accession=SM856202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8562" "exact mass=254.09429" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.810 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6438686222327994" "computed normalized entropy=0.5172563807872387" "computed mass accuracy=0.11639284123137973" "computed mass error=2.969200002667094E-5" "SPLASH=splash10-0a4i-0890000000-abbc4b713cf8dac1afc9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1" "cas=56105-81-8" "chebi=6128" "kegg=C01716" "pubchem cid=3825" "chemspider=3693" "InChI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" "computed SMILES=O=C(O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C" "accession=SM856255" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8562" "exact mass=254.09429" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.829 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5419165761361839" "computed normalized entropy=0.27849003017907575" "computed mass accuracy=0.07233876095670366" "computed mass error=-1.8307999994249258E-5" "SPLASH=splash10-0002-0900000000-ef4640dd80e9b12e93de" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" "cas=723-46-6" "chebi=9332" "kegg=D00447" "pubchem cid=5329" "chemspider=5138" "InChI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)" "computed SMILES=O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2" "accession=SM856302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8563" "exact mass=253.05211" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.918 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.394550709111108" "computed normalized entropy=0.629042032369827" "computed mass accuracy=0.04639859832636752" "computed mass error=1.1788000051637937E-5" "SPLASH=splash10-0pb9-4930000000-0673f294c7ef0fcc9fc5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC=CC=C1NC1=CC=CC=C1C=O" "cas=71758-44-6" "pubchem cid=53423421" "chemspider=26001359" "InChI=InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H" "computed SMILES=O=CC=1C=CC=CC1NC=2C=CC=CC2Cl" "accession=SM856602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8566" "exact mass=231.04509" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.499 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.47861215330762064" "computed normalized entropy=0.21782577814046694" "computed mass accuracy=0.13953744939377216" "computed mass error=3.238000002170338E-5" "SPLASH=splash10-03di-0090000000-a0d3d61f173e5e21e00d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O" "cas=37209-54-4" "chebi=5132" "kegg=C07653" "pubchem cid=3397" "chemspider=3280" "InChI=InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)" "computed SMILES=O=N(=O)C1=CC=C(N=C(O)C(C)C)C=C1C(F)(F)F" "accession=SM856754" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8567" "exact mass=276.07218" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.263 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2045759568907837" "computed normalized entropy=0.3896989365455177" "computed mass accuracy=0.003170160885247355" "computed mass error=-8.719999868844752E-7" "SPLASH=splash10-004i-0090000000-983edf51e9c479db69a5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" "cas=79183-19-0" "chebi=47381" "kegg=C01690" "pubchem cid=3033" "chemspider=2925" "InChI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "computed SMILES=O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl" "accession=SM856902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8569" "exact mass=295.01668" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.253 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4849439787469119" "computed normalized entropy=0.7141071047120321" "computed mass accuracy=0.13528632819186312" "computed mass error=4.0048000016668084E-5" "SPLASH=splash10-0i00-0090000000-c627af8df018c1c51b07" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" "cas=79183-19-0" "chebi=47381" "kegg=C01690" "pubchem cid=3033" "chemspider=2925" "InChI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "computed SMILES=O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl" "accession=SM856951" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8569" "exact mass=295.01668" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.225 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4130232500087793" "computed normalized entropy=0.2979332972797542" "computed mass accuracy=0.027046754205241066" "computed mass error=-7.951999975830404E-6" "SPLASH=splash10-0udi-0090000000-659ebbc59b4a39d35b04" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cccc(Nc2ccccc2C(O)=O)c1C" "cas=61-68-7" "chebi=6717" "kegg=C02168" "pubchem cid=4044" "chemspider=3904" "InChI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)" "computed SMILES=O=C(O)C=1C=CC=CC1NC2=CC=CC(=C2C)C" "accession=SM857001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8570" "exact mass=241.11028" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.974 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6940411481158864" "computed normalized entropy=0.33376324085322395" "computed mass accuracy=0.18701655733924366" "computed mass error=4.5280000023240063E-5" "SPLASH=splash10-00di-0090000000-6dbfa8810502239d9e5d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cccc(Nc2ccccc2C(O)=O)c1C" "cas=61-68-7" "chebi=6717" "kegg=C02168" "pubchem cid=4044" "chemspider=3904" "InChI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)" "computed SMILES=O=C(O)C=1C=CC=CC1NC2=CC=CC(=C2C)C" "accession=SM857053" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8570" "exact mass=241.11028" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.922 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9085502577535314" "computed normalized entropy=0.5070715536081206" "computed mass accuracy=0.011328471521305996" "computed mass error=-2.7199999976801337E-6" "SPLASH=splash10-0005-0940000000-4113d0740f35e76f2ef6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" "cas=72093-26-6" "chebi=47518" "kegg=D00351" "pubchem cid=47576" "chemspider=43284" "InChI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" "computed SMILES=O=C(N1CCN(C2=CC=C(OCC3OC(OC3)(C4=CC=C(Cl)C=C4Cl)CN5C=NC=C5)C=C2)CC1)C" "accession=SM857403" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8574" "exact mass=530.14876" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.348 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.926799929275033" "computed normalized entropy=0.6442020757043397" "computed mass accuracy=0.06916235547314253" "computed mass error=-3.673600008369249E-5" "SPLASH=splash10-001i-3530190000-a2b05a2498270bcd4a7e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O" "cas=483-60-3" "chebi=168396" "kegg=C20380" "pubchem cid=446541" "chemspider=393865" "InChI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" "computed SMILES=O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O" "accession=SM857701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8577" "exact mass=320.12599" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.904 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8613975263675628" "computed normalized entropy=0.5323590736314234" "computed mass accuracy=0.11098195072972553" "computed mass error=3.564000007827417E-5" "SPLASH=splash10-0a4i-0294000000-31d6abb5cfcd65770f2c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O" "cas=483-60-3" "chebi=168396" "kegg=C20380" "pubchem cid=446541" "chemspider=393865" "InChI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" "computed SMILES=O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O" "accession=SM857754" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8577" "exact mass=320.12599" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.829 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3410451491846347" "computed normalized entropy=0.5868775412127769" "computed mass accuracy=0.038731669347699574" "computed mass error=-1.2359999971067737E-5" "SPLASH=splash10-014i-0659000000-ba96d820001d9e786c8d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(C(=O)\C=C\C)c1ccccc1C" "cas=483-63-6" "chebi=31439" "kegg=D01381" "pubchem cid=688020" "chemspider=599515" "InChI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+" "computed SMILES=O=C(C=CC)N(C=1C=CC=CC1C)CC" "accession=SM858002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8580" "exact mass=203.13101" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.999 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5314162424121434" "computed normalized entropy=0.47576120538133787" "computed mass accuracy=0.04818302103924433" "computed mass error=9.83600000381557E-6" "SPLASH=splash10-0udi-3390000000-c1789007fe6519ebb13f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12" "cas=6064-68-2" "chebi=4592" "kegg=C07495" "pubchem cid=83852" "chemspider=75667" "InChI=InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)" "computed SMILES=N=C(O)N1C=2C=CC=CC2C(O)C(O)C=3C=CC=CC31" "accession=SM858102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8581" "exact mass=270.10044" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.039 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.700457318079197" "computed normalized entropy=0.6279268077774518" "computed mass accuracy=0.0675303576305868" "computed mass error=-1.830799993740584E-5" "SPLASH=splash10-0f89-0980000000-844ae44af7317d49c865" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" "cas=83881-51-0" "chebi=3561" "kegg=D07662" "pubchem cid=2678" "chemspider=2577" "InChI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" "computed SMILES=O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3" "accession=SM858203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8582" "exact mass=388.15537" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.069 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3374608893148185" "computed normalized entropy=0.4938833441013964" "computed mass accuracy=0.11907619073119351" "computed mass error=-4.6339999983047164E-5" "SPLASH=splash10-0udi-0491000000-ac48bba9129fe5016c4b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" "cas=83881-51-0" "chebi=3561" "kegg=D07662" "pubchem cid=2678" "chemspider=2577" "InChI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" "computed SMILES=O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3" "accession=SM858253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8582" "exact mass=388.15537" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.038 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14717668228926456" "computed normalized entropy=0.09144601425890098" "computed mass accuracy=0.014619728210863735" "computed mass error=5.659999999352294E-6" "SPLASH=splash10-000i-0009000000-04befed283d691217ba2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc12" "cas=28721-07-5" "chebi=7824" "kegg=D00533" "pubchem cid=34312" "chemspider=31608" "InChI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)" "computed SMILES=O=C1C=2C=CC=CC2N(C(=N)O)C=3C=CC=CC3C1" "accession=SM858353" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8583" "exact mass=252.08988" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.487 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2089671724155089" "computed normalized entropy=0.6747374260767094" "computed mass accuracy=0.006467990980903556" "computed mass error=-1.6239999922618154E-6" "SPLASH=splash10-0pb9-0090000000-46d01e1171f998679d03" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1" "cas=58-73-1" "chebi=4636" "kegg=D00300" "pubchem cid=3100" "chemspider=2989" "InChI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" "computed SMILES=O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2" "accession=SM858801" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8588" "exact mass=255.16231" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.528 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4698633541327035" "computed normalized entropy=0.22595651030090208" "computed mass accuracy=0.03789676836449291" "computed mass error=9.707999993224803E-6" "SPLASH=splash10-014i-0900000000-a55cf309ee5a976c5e45" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O" "cas=21312-10-7" "chebi=31169" "kegg=D01601" "pubchem cid=65280" "chemspider=58771" "InChI=InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" "computed SMILES=O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N=C(O)C)C=C2" "accession=SM858902" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8589" "exact mass=295.06268" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.661 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.7735820599004706" "computed normalized entropy=0.6573236153824517" "computed mass accuracy=0.1590975108320666" "computed mass error=4.710400003204995E-5" "SPLASH=splash10-0002-2950000000-7c7a9841f2f0b6428d69" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O" "cas=21312-10-7" "chebi=31169" "kegg=D01601" "pubchem cid=65280" "chemspider=58771" "InChI=InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" "computed SMILES=O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N=C(O)C)C=C2" "accession=SM858951" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8589" "exact mass=295.06268" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.722 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1340239442210447" "computed normalized entropy=0.7046086931716157" "computed mass accuracy=0.0030470447420742307" "computed mass error=-8.959999604485347E-7" "SPLASH=splash10-000t-0910000000-3576ca5ec77ab87354ec" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C" "cas=59729-33-8" "chebi=3723" "hmdb=HMDB05038" "kegg=D07704" "pubchem cid=2771" "chemspider=2669" "InChI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" "computed SMILES=N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C" "accession=SM859002" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8590" "exact mass=324.1638" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.755 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.221368910132341" "computed normalized entropy=0.5594976285118888" "computed mass accuracy=0.09991047803710168" "computed mass error=3.2488000044850196E-5" "SPLASH=splash10-056r-0859000000-3f08947f4ced6a52e151" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12" "cas=50-48-6" "chebi=2666" "kegg=D07448" "pubchem cid=2160" "chemspider=2075" "InChI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3" "computed SMILES=C=1C=CC2=C(C1)C(=CCCN(C)C)C=3C=CC=CC3CC2" "accession=SM859203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8592" "exact mass=277.18305" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.835 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.335824953209593" "computed normalized entropy=0.6680451599623934" "computed mass accuracy=0.09251221195626873" "computed mass error=-2.573599999777798E-5" "SPLASH=splash10-004i-2590000000-85fb81c2565771c07a12" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1" "cas=134523-00-5" "chebi=39548" "kegg=C06834" "pubchem cid=60823" "chemspider=54810" "InChI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" "computed SMILES=O=C(O)CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(O)=NC=4C=CC=CC4)=C1C(C)C" "accession=SM859301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8593" "exact mass=558.253" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.404 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.140065257822914" "computed normalized entropy=0.6547544618490412" "computed mass accuracy=0.042127073799841985" "computed mass error=2.355999993142177E-5" "SPLASH=splash10-0f6x-0092420000-fb2c084ecdd5af8f6f7b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1" "cas=134523-00-5" "chebi=39548" "kegg=C06834" "pubchem cid=60823" "chemspider=54810" "InChI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" "computed SMILES=O=C(O)CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(O)=NC=4C=CC=CC4)=C1C(C)C" "accession=SM859351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8593" "exact mass=558.253" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.398 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5424204722358539" "computed normalized entropy=0.533640860564783" "computed mass accuracy=0.04385857072991299" "computed mass error=-2.443999994738988E-5" "SPLASH=splash10-0a6s-1085190000-9e43612012842effca5a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" "cas=66722-44-9" "chebi=3127" "kegg=C06852" "pubchem cid=2405" "chemspider=2312" "InChI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" "computed SMILES=OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C" "accession=SM859501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8595" "exact mass=325.22531" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.320 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9044919769532536" "computed normalized entropy=0.5546007784961423" "computed mass accuracy=0.04759794087352263" "computed mass error=1.5528000005815557E-5" "SPLASH=splash10-00or-5709000000-360e67ed724045a9c01b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" "cas=34841-39-9" "chebi=3219" "kegg=C06860" "pubchem cid=444" "chemspider=431" "InChI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" "computed SMILES=O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C" "accession=SM859601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8596" "exact mass=239.10769" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.918 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.728531581700873" "computed normalized entropy=0.7208536591690501" "computed mass accuracy=0.1337858943795413" "computed mass error=3.2124000028943556E-5" "SPLASH=splash10-001i-0900000000-4d831e97d7e7dfff141b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1" "cas=100643-71-8" "chebi=291342" "kegg=D03693" "pubchem cid=124087" "chemspider=110575" "InChI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2" "computed SMILES=ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCNCC4" "accession=SM859701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8597" "exact mass=310.12368" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.202 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9803189108347945" "computed normalized entropy=0.5444046749352465" "computed mass accuracy=0.15335019644030734" "computed mass error=4.771199996866926E-5" "SPLASH=splash10-0bt9-0094000000-536b5a1d05f7479c2b04" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" "cas=86386-73-4" "chebi=46081" "kegg=D00322" "pubchem cid=3365" "chemspider=3248" "InChI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" "computed SMILES=FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN3N=CN=C3" "accession=SM859801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8598" "exact mass=306.10407" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.188 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.312648442052059" "computed normalized entropy=0.6269243738699383" "computed mass accuracy=0.1349478185135299" "computed mass error=-4.144399997585424E-5" "SPLASH=splash10-05g0-1795000000-7cf5f5c74fd37b2b188f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" "cas=86386-73-4" "chebi=46081" "kegg=D00322" "pubchem cid=3365" "chemspider=3248" "InChI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" "computed SMILES=FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN3N=CN=C3" "accession=SM859851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8598" "exact mass=306.10407" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.170 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.41855997384581656" "computed normalized entropy=0.23360276925236234" "computed mass accuracy=0.034598855018150965" "computed mass error=1.05559999497018E-5" "SPLASH=splash10-0006-0900000000-224c620bb2943c3558aa" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O" "cas=846-49-1" "chebi=116959" "kegg=D00365" "pubchem cid=3958" "chemspider=3821" "InChI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" "computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3Cl)C2C1" "accession=SM860002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8600" "exact mass=320.01193" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.410 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.750189331081381" "computed normalized entropy=0.5197610841006539" "computed mass accuracy=0.027786499906105162" "computed mass error=-8.919999970657955E-6" "SPLASH=splash10-00b9-0196000000-2e53b39b27c66ec73fd2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O" "cas=846-49-1" "chebi=116959" "kegg=D00365" "pubchem cid=3958" "chemspider=3821" "InChI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" "computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3Cl)C2C1" "accession=SM860053" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8600" "exact mass=320.01193" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.387 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7989910456538039" "computed normalized entropy=0.4459253930986807" "computed mass accuracy=0.1350450322886826" "computed mass error=4.3080000011741504E-5" "SPLASH=splash10-001i-0091000000-abaf38ed3aa6e7d51245" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2" "cas=41100-52-1" "chebi=64312" "kegg=C13736" "pubchem cid=4054" "chemspider=3914" "InChI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3" "computed SMILES=NC12CC3CC(C)(C1)CC(C)(C3)C2" "accession=SM860101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8601" "exact mass=179.1674" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.018 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9710141810232792" "computed normalized entropy=0.40494436601899414" "computed mass accuracy=0.13502450690018122" "computed mass error=2.4328000023388086E-5" "SPLASH=splash10-03di-0900000000-bbf1127413d0f995a000" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" "cas=75319-47-0" "chebi=6923" "kegg=D00416" "pubchem cid=4189" "chemspider=4044" "InChI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" "computed SMILES=ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3" "accession=SM860201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8602" "exact mass=413.98602" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.885 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8995431552491644" "computed normalized entropy=0.3906666285585522" "computed mass accuracy=5.108516974896062E-4" "computed mass error=2.1200003175181337E-7" "SPLASH=splash10-0bt9-0900500000-1a5805da9606edbe7e9a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" "cas=604-75-1" "chebi=7823" "kegg=C07359" "pubchem cid=4616" "chemspider=4455" "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)" "computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3)C2C1" "accession=SM860402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8604" "exact mass=286.05091" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.259 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7892784805767488" "computed normalized entropy=0.5313695531716724" "computed mass accuracy=0.06524112546936847" "computed mass error=1.8728000043211068E-5" "SPLASH=splash10-00ko-0190000000-28e03cc6951a989a43bb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" "cas=604-75-1" "chebi=7823" "kegg=C07359" "pubchem cid=4616" "chemspider=4455" "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)" "computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3)C2C1" "accession=SM860452" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8604" "exact mass=286.05091" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.251 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5042678636660822" "computed normalized entropy=0.4590043902361821" "computed mass accuracy=0.1026930617145266" "computed mass error=-2.9272000006130838E-5" "SPLASH=splash10-000i-0090000000-7682f5c8dc13b49aa59e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1" "cas=846-50-4" "chebi=9435" "kegg=D00370" "pubchem cid=5391" "chemspider=5198" "InChI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3" "computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1O)C=3C=CC=CC3)C" "accession=SM860501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8605" "exact mass=300.06656" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.581 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4174452801851236" "computed normalized entropy=0.42537763689377994" "computed mass accuracy=0.10408079350105093" "computed mass error=-3.133600000637671E-5" "SPLASH=splash10-0a4i-0092000000-36017deb260bb70b05cd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1" "cas=49562-28-9" "chebi=5001" "kegg=D00565" "pubchem cid=3339" "chemspider=3222" "InChI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" "computed SMILES=O=C(OC(C)C)C(OC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2)(C)C" "accession=SM860602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8606" "exact mass=360.11284" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.657 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.423258360847092" "computed normalized entropy=0.5548875094577514" "computed mass accuracy=0.03553388481710905" "computed mass error=-1.2832000038542901E-5" "SPLASH=splash10-0019-0941000000-27e0cd2c4e952b499a9a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1" "cas=114798-26-4" "chebi=6541" "kegg=C07072" "pubchem cid=3961" "chemspider=3824" "InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "accession=SM860702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8607" "exact mass=422.16219" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.866 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.8682282756780433" "computed normalized entropy=0.6526934718606023" "computed mass accuracy=0.08735034084433005" "computed mass error=3.696400005992473E-5" "SPLASH=splash10-0a4i-0591300000-32a922edf20b3eb76950" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1" "cas=114798-26-4" "chebi=6541" "kegg=C07072" "pubchem cid=3961" "chemspider=3824" "InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "accession=SM860752" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8607" "exact mass=422.16219" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.849 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9565086060210277" "computed normalized entropy=0.5645290526726231" "computed mass accuracy=0.02620413531794876" "computed mass error=-1.1035999989417178E-5" "SPLASH=splash10-00fr-0900600000-c62f0db44e17f79e0c70" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O" "cas=137862-53-4" "chebi=9927" "kegg=D00400" "pubchem cid=60846" "chemspider=54833" "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" "computed SMILES=O=C(O)C(N(C(=O)CCCC)CC1=CC=C(C=C1)C2=CC=CC=C2C=3N=NNN3)C(C)C" "accession=SM860801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8608" "exact mass=435.22704" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.967 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.8553499600732413" "computed normalized entropy=0.709341736933244" "computed mass accuracy=0.03619156032594293" "computed mass error=-1.578799998469549E-5" "SPLASH=splash10-0a4u-0391100000-8997765a9ed3c9424c07" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O" "cas=137862-53-4" "chebi=9927" "kegg=D00400" "pubchem cid=60846" "chemspider=54833" "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" "computed SMILES=O=C(O)C(N(C(=O)CCCC)CC1=CC=C(C=C1)C2=CC=CC=C2C=3N=NNN3)C(C)C" "accession=SM860851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8608" "exact mass=435.22704" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.928 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.4556904882007267" "computed normalized entropy=0.6214981061918313" "computed mass accuracy=0.08339555220122152" "computed mass error=3.621199999770397E-5" "SPLASH=splash10-003r-0912600000-feeef5a05d8ef569460d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12" "cas=91161-71-6" "chebi=9448" "kegg=C08079" "pubchem cid=1549008" "chemspider=1266005" "InChI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+" "computed SMILES=C(#CC(C)(C)C)C=CCN(C)CC1=CC=CC=2C=CC=CC21" "accession=SM860901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8609" "exact mass=291.1987" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.803 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.327324259047022" "computed normalized entropy=0.39418106577596235" "computed mass accuracy=0.08281828587099178" "computed mass error=2.4200000041219027E-5" "SPLASH=splash10-0006-1920000000-a7ec8e83df0d61d1f6b5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1CCN(CC1)C1=C2C=CC=CC2=Nc2ccc(Cl)cc2N1" "cas=5786-21-0" "chebi=3766" "pubchem cid=2818" "chemspider=2716" "InChI=InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3" "computed SMILES=ClC1=CC=C2N=C3C=CC=CC3=C(NC2=C1)N4CCN(C)CC4" "accession=SM861001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8610" "exact mass=326.12982" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.037 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5308327635267045" "computed normalized entropy=0.4546178419770305" "computed mass accuracy=8.803649107032705E-4" "computed mass error=-2.8800002382922685E-7" "SPLASH=splash10-00fr-1096000000-229da338022a3acb9055" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" "cas=53-86-1" "chebi=49662" "kegg=C01926" "pubchem cid=3715" "chemspider=3584" "InChI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" "computed SMILES=O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C" "accession=SM861101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8611" "exact mass=357.07679" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.347 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8585788017086209" "computed normalized entropy=0.30966684485935403" "computed mass accuracy=0.10703630799709675" "computed mass error=3.832800001646319E-5" "SPLASH=splash10-000i-0901000000-5c9675c7c76c033ffc5b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" "cas=53-86-1" "chebi=49662" "kegg=C01926" "pubchem cid=3715" "chemspider=3584" "InChI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" "computed SMILES=O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C" "accession=SM861152" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8611" "exact mass=357.07679" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.301 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1070418182608677" "computed normalized entropy=0.6545893451317409" "computed mass accuracy=0.027163236323345007" "computed mass error=-9.671999976035295E-6" "SPLASH=splash10-08gi-0195000000-7ea82149ddaa783e01df" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1" "cas=10540-29-1" "chebi=41774" "kegg=D08559" "pubchem cid=2733526" "chemspider=2015313" "InChI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-" "computed SMILES=O(C1=CC=C(C=C1)C(C=2C=CC=CC2)=C(C=3C=CC=CC3)CC)CCN(C)C" "accession=SM861203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8612" "exact mass=371.22491" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.018 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2738808930519687" "computed normalized entropy=0.3643295118508729" "computed mass accuracy=0.025392752083358908" "computed mass error=9.451999972043268E-6" "SPLASH=splash10-00di-9006000000-8443975759913521d9cd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O" "cas=6/05/6493" "chebi=7986" "kegg=C07424" "pubchem cid=4740" "chemspider=4578" "InChI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3" "computed SMILES=O=C1C2=C(N=CN2C)N(C(=O)N1CCCCC(=O)C)C" "accession=SM861402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8614" "exact mass=278.13789" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.982 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6308582275131627" "computed normalized entropy=0.5443938505153506" "computed mass accuracy=0.12023849965681965" "computed mass error=3.356400003440285E-5" "SPLASH=splash10-0059-2970000000-95d1edcd63b61b13b22e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F" "cas=90357-06-5" "pubchem cid=2375" "chemspider=2284" "InChI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)" "computed SMILES=N#CC1=CC=C(N=C(O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2)C=C1C(F)(F)F" "accession=SM861551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8615" "exact mass=430.06104" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.964 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3748017565702668" "computed normalized entropy=0.5076721827426631" "computed mass accuracy=0.0820223478762022" "computed mass error=3.5192000041206484E-5" "SPLASH=splash10-0a4r-0890000000-f2bd2727ffd1da47c463" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" "cas=76095-16-4" "chebi=4784" "kegg=D07892" "pubchem cid=5388962" "chemspider=4534998" "InChI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1" "computed SMILES=O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)CCC1" "accession=SM861601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8616" "exact mass=376.19982" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.191 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1287068051620697" "computed normalized entropy=0.6321710098071842" "computed mass accuracy=0.005312731564002163" "computed mass error=2.0040000663357205E-6" "SPLASH=splash10-003r-1859000000-8b202071e8860792a59f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" "cas=76095-16-4" "chebi=4784" "kegg=D07892" "pubchem cid=5388962" "chemspider=4534998" "InChI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1" "computed SMILES=O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)CCC1" "accession=SM861651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8616" "exact mass=376.19982" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.189 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1951196743097257" "computed normalized entropy=0.5747310757984915" "computed mass accuracy=0.12259306884600889" "computed mass error=-4.5995999983006186E-5" "SPLASH=splash10-004i-0809000000-0e192d1573028e60641c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" "cas=62571-86-2" "chebi=3380" "kegg=D00251" "pubchem cid=44093" "chemspider=40130" "InChI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" "computed SMILES=O=C(O)C1N(C(=O)C(C)CS)CCC1" "accession=SM861901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8619" "exact mass=217.07726" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.861 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5936332895768428" "computed normalized entropy=0.6038645965334806" "computed mass accuracy=0.18497417284674386" "computed mass error=-4.033999999819571E-5" "SPLASH=splash10-01b9-9720000000-8218e12ef8f7e988c312" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" "cas=62571-86-2" "chebi=3380" "kegg=D00251" "pubchem cid=44093" "chemspider=40130" "InChI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" "computed SMILES=O=C(O)C1N(C(=O)C(C)CS)CCC1" "accession=SM861951" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8619" "exact mass=217.07726" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=5.838 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8949878274738577" "computed normalized entropy=0.49950221714717435" "computed mass accuracy=0.053963993077260845" "computed mass error=1.165999998420375E-5" "SPLASH=splash10-001i-0910000000-8797427ebbfead8313f9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCNc1ccc(cc1)C(=O)OCCN(C)C" "cas=94-24-6" "chebi=9468" "kegg=D00551" "pubchem cid=5411" "chemspider=5218" "InChI=InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3" "computed SMILES=O=C(OCCN(C)C)C1=CC=C(C=C1)NCCCC" "accession=SM862001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8620" "exact mass=264.18378" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.396 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0845413001410655" "computed normalized entropy=0.45228885199618984" "computed mass accuracy=0.17342965139217636" "computed mass error=4.599200002530779E-5" "SPLASH=splash10-004i-2910000000-a6e7d7e502323aaae4e8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=CC(C(O)=O)=C(O)C=C1" "cas=89-57-6" "chebi=6775" "kegg=D00377" "pubchem cid=4075" "chemspider=3933" "InChI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" "computed SMILES=O=C(O)C1=CC(N)=CC=C1O" "accession=SM862104" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8621" "exact mass=153.04259" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.428 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.130361290045401" "computed normalized entropy=0.47139727196102965" "computed mass accuracy=0.2006882186503095" "computed mass error=3.0916000014258316E-5" "SPLASH=splash10-0f79-0900000000-db75ae2d436dd6156c91" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O" "cas=51-59-2" "chebi=89810" "pubchem cid=65512" "chemspider=58958" "InChI=InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)" "computed SMILES=O=C(O)C1=CC(N=C(O)C)=CC=C1O" "accession=SM862204" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8622" "exact mass=195.05316" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.965 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5742382218397424" "computed normalized entropy=0.5446490464553925" "computed mass accuracy=0.1722326385575533" "computed mass error=-3.3768000008649324E-5" "SPLASH=splash10-004s-0900000000-3d690c93bc0cd137133a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O" "cas=51-59-2" "chebi=89810" "pubchem cid=65512" "chemspider=58958" "InChI=InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)" "computed SMILES=O=C(O)C1=CC(N=C(O)C)=CC=C1O" "accession=SM862251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8622" "exact mass=195.05316" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.869 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6335375460141004" "computed normalized entropy=0.39363900969372817" "computed mass accuracy=0.09395715123973315" "computed mass error=1.8231999973750135E-5" "SPLASH=splash10-0udi-0900000000-1e2f1bce4213b28a08b1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=CC=C(N)C=C1" "cas=94-09-7" "chebi=116735" "kegg=D00552" "pubchem cid=2337" "chemspider=13854242" "InChI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" "computed SMILES=O=C(OCC)C1=CC=C(N)C=C1" "accession=SM862301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8623" "exact mass=165.07898" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.774 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3694339402456013" "computed normalized entropy=0.5339029155729196" "computed mass accuracy=0.27340003362955956" "computed mass error=4.540800000540912E-5" "SPLASH=splash10-000i-2900000000-2132ea2de3c0db3e47fa" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2" "cas=79559-97-0" "chebi=9123" "kegg=C07246" "pubchem cid=68617" "chemspider=61881" "InChI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" "computed SMILES=ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2" "accession=SM862703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8627" "exact mass=305.0738" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.386 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2619450246706194" "computed normalized entropy=0.5078440370298346" "computed mass accuracy=0.06238869377042917" "computed mass error=1.9096000016816106E-5" "SPLASH=splash10-0a6r-0950000000-2a9cba59b69c41b10a59" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COc1ccc(C(=O)c2ccccc2)c(O)c1" "cas=131-57-7" "chebi=34283" "kegg=D05309" "pubchem cid=4632" "chemspider=4471" "InChI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" "computed SMILES=O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2O" "accession=SM862902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8629" "exact mass=228.07864" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.957 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2192281174713337" "computed normalized entropy=0.4502236025665598" "computed mass accuracy=0.08836859865876795" "computed mass error=-2.024399995548265E-5" "SPLASH=splash10-0ufr-0950000000-1544559b42fcf578bf82" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" "cas=3380-34-5" "chebi=164200" "kegg=C12059" "pubchem cid=5564" "chemspider=5363" "InChI=InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" "computed SMILES=ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1" "accession=SM863253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8632" "exact mass=287.95116" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.086 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.356747931769897" "computed normalized entropy=0.5146784720118247" "computed mass accuracy=0.047033583945215" "computed mass error=1.349600000821738E-5" "SPLASH=splash10-000i-0190000000-665be7c9535346c9a726" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=Oc1ccc(Cl)cc1Cc1ccccc1" "cas=120-32-1" "kegg=D03564" "pubchem cid=8425" "chemspider=8118" "InChI=InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2" "computed SMILES=ClC1=CC=C(O)C(=C1)CC=2C=CC=CC2" "accession=SM863453" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8634" "exact mass=218.04984" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.258 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.12149162012899759" "computed normalized entropy=0.07548698784239194" "computed mass accuracy=0.1536472562902823" "computed mass error=3.334799998810922E-5" "SPLASH=splash10-014i-0090000000-d5168e2a93f6e5eb7d6f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)c1ccc(O)cc1" "cas=121-58-4" "kegg=D01647" "pubchem cid=8434" "chemspider=13846749" "InChI=InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3" "computed SMILES=O=C(OCC)C1=CC=C(O)C=C1" "accession=SM863551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8635" "exact mass=166.06299" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.930 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9903248376621254" "computed normalized entropy=0.714368366082158" "computed mass accuracy=0.11014463592386382" "computed mass error=-1.817999998365849E-5" "SPLASH=splash10-014r-0900000000-3eb9e5cfcd05f833bb11" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" "cas=79-94-7" "chebi=33217" "kegg=C13620" "pubchem cid=6618" "chemspider=6366" "InChI=InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" "computed SMILES=BrC=1C=C(C=C(Br)C1O)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C" "accession=SM863853" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8638" "exact mass=539.75708" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.298 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.34203845011987954" "computed normalized entropy=0.31133681431376126" "computed mass accuracy=0.003756845883774889" "computed mass error=-2.023999968514545E-6" "SPLASH=splash10-000i-0000090000-603ff79c73346c2e7b37" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCOC(=O)c1ccc(O)cc1" "cas=94-26-8" "chebi=88542" "kegg=D01420" "pubchem cid=7184" "chemspider=6916" "InChI=InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3" "computed SMILES=O=C(OCCCC)C1=CC=C(O)C=C1" "accession=SM863955" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8639" "exact mass=194.09429" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.128 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8211121330505038" "computed normalized entropy=0.7474084729618033" "computed mass accuracy=0.09481736209195471" "computed mass error=-1.8307999994249258E-5" "SPLASH=splash10-0006-0900000000-56813e9a5bacca3c57f9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1" "cas=1154-59-2" "chebi=188648" "pubchem cid=14385" "chemspider=13743" "InChI=InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)" "computed SMILES=ClC=1C=C(Cl)C(O)=C(C1)C(O)=NC2=CC=C(Cl)C(Cl)=C2" "accession=SM864051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8640" "exact mass=348.92309" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.355 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9761151098965322" "computed normalized entropy=0.4694121427948375" "computed mass accuracy=0.0378942263262189" "computed mass error=-1.3184000067667512E-5" "SPLASH=splash10-0002-0409000000-6dd88b0b12305af8a909" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1ccc(Cl)cc1Cl" "cas=120-83-2" "chebi=16738" "kegg=C02625" "pubchem cid=8449" "chemspider=8140" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "computed SMILES=ClC1=CC=C(O)C(Cl)=C1" "accession=SM864251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8642" "exact mass=161.96392" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.943 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.453498180977183" "computed normalized entropy=0.41279183352934856" "computed mass accuracy=0.27403660363925814" "computed mass error=-4.410799999732262E-5" "SPLASH=splash10-03di-0900000000-94ffb74b937db7fcfcaa" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1" "cas=80-09-1" "chebi=34372" "kegg=C14216" "pubchem cid=6626" "chemspider=6374" "InChI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H" "computed SMILES=O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2" "accession=SM864401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8644" "exact mass=250.02998" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.489 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.741074214406971" "computed normalized entropy=0.6145228060779686" "computed mass accuracy=0.17606945270342533" "computed mass error=4.420000001914559E-5" "SPLASH=splash10-0pb9-1940000000-f799cb2cf1ed8b34837d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1" "cas=80-09-1" "chebi=34372" "kegg=C14216" "pubchem cid=6626" "chemspider=6374" "InChI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H" "computed SMILES=O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2" "accession=SM864456" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8644" "exact mass=250.02998" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.493 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.41657262441694015" "computed normalized entropy=0.30049362970821014" "computed mass accuracy=0.015259653042773236" "computed mass error=-3.800000001774606E-6" "SPLASH=splash10-0002-0190000000-2daa3fd7bc4e516c6783" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCOC(=O)c1ccc(O)cc1" "cas=94-13-3" "chebi=32063" "kegg=D01422" "pubchem cid=7175" "chemspider=6907" "InChI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3" "computed SMILES=O=C(OCCC)C1=CC=C(O)C=C1" "accession=SM864653" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8646" "exact mass=180.07864" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.136 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.846549880008832" "computed normalized entropy=0.7705629080802812" "computed mass accuracy=0.17733708468754256" "computed mass error=3.175600002691681E-5" "SPLASH=splash10-004i-0900000000-a528bf6bd610eaa4d56d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC(Cl)=C(Cl)C(Cl)=C1" "cas=609-19-8" "pubchem cid=11859" "chemspider=11366" "InChI=InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H" "computed SMILES=ClC=1C=C(O)C=C(Cl)C1Cl" "accession=SM864752" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8647" "exact mass=195.92495" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.756 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5701056856904113" "computed normalized entropy=0.8224886455281585" "computed mass accuracy=0.144902181752237" "computed mass error=2.824399999212801E-5" "SPLASH=splash10-0006-0900000000-b759d702c67b442d8ddc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O" "cas=15435-29-7" "pubchem cid=84907" "chemspider=76597" "InChI=InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2" "computed SMILES=ClC=1C=C(Br)C(O)=C(C1)CC=2C=C(Cl)C=C(Br)C2O" "accession=SM864952" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8649" "exact mass=423.82681" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.748 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7821621837745781" "computed normalized entropy=0.4859846892705806" "computed mass accuracy=0.07817993258726619" "computed mass error=-3.30560000065816E-5" "SPLASH=splash10-0uk9-0090600000-7bb5a8d102444e6831bb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Oc1ccc(Br)cc1" "cas=106-41-2" "pubchem cid=7808" "chemspider=13842573" "InChI=InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H" "computed SMILES=BrC1=CC=C(O)C=C1" "accession=SM865051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8650" "exact mass=171.95238" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.428 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.23493700654943306" "computed normalized entropy=0.338942454270165" "computed mass accuracy=0.005147851655110954" "computed mass error=-8.800000159681076E-7" "SPLASH=splash10-00di-0900000000-dc052e1db76d1c94a81f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OC1=CC=C(Cl)C=C1CC1=C(O)C=CC(Cl)=C1" "cas=97-23-4" "pubchem cid=3037" "chemspider=2929" "InChI=InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2" "computed SMILES=ClC1=CC=C(O)C(=C1)CC2=CC(Cl)=CC=C2O" "accession=SM865252" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8652" "exact mass=268.00578" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.084 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6819388512354129" "computed normalized entropy=0.6207274925553161" "computed mass accuracy=0.033408427491170824" "computed mass error=-8.920000027501374E-6" "SPLASH=splash10-00or-0950000000-d7106aa1bf51dfd113e2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1(C)CC(N)CC(C)(CN)C1" "cas=2855-13-2" "pubchem cid=17857" "chemspider=16867" "InChI=InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3" "computed SMILES=NCC1(C)CC(N)CC(C)(C)C1" "accession=SM865504" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8655" "exact mass=170.1783" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.394 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4319411105760198" "computed normalized entropy=0.5164635847682647" "computed mass accuracy=0.14776943865731484" "computed mass error=2.5296000018215636E-5" "SPLASH=splash10-0uk9-1900000000-7ef667ed20db05b9aec8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)Nc1ccc(N)cc1" "cas=122-80-5" "pubchem cid=31230" "chemspider=10297844" "InChI=InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)" "computed SMILES=OC(=NC1=CC=C(N)C=C1)C" "accession=SM865601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8656" "exact mass=150.07931" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.469 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1139501054962444" "computed normalized entropy=0.4482865002559678" "computed mass accuracy=0.073203050567189" "computed mass error=1.1060000019824656E-5" "SPLASH=splash10-0zfr-0900000000-0558ebca6541a025fdf0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Nc1ccc(c(N)c1)S(O)(=O)=O" "cas=88-63-1" "pubchem cid=66623" "chemspider=59990" "InChI=InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=CC=C(N)C=C1N" "accession=SM865753" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8657" "exact mass=188.02556" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.492 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.08352679498935811" "computed normalized entropy=0.06025184645624804" "computed mass accuracy=0.0688916539194979" "computed mass error=1.2884000000212836E-5" "SPLASH=splash10-000i-0900000000-a007c816f215d0231d32" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1" "cas=4/02/6307" "chebi=83465" "pubchem cid=91760" "chemspider=82858" "InChI=InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" "computed SMILES=O=C(C1=CC=C(C=C1Cl)S(=O)(=O)C)C2C(=O)CCCC2=O" "accession=SM865801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8658" "exact mass=328.01722" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.260 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9528660292642104" "computed normalized entropy=0.5925250880610925" "computed mass accuracy=0.005482874440553627" "computed mass error=1.8040000213659368E-6" "SPLASH=splash10-06vi-2904000000-e517f1a9e5caa10f37ad" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1" "cas=4/02/6307" "chebi=83465" "pubchem cid=91760" "chemspider=82858" "InChI=InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" "computed SMILES=O=C(C1=CC=C(C=C1Cl)S(=O)(=O)C)C2C(=O)CCCC2=O" "accession=SM865851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8658" "exact mass=328.01722" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.398 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1355134853808064" "computed normalized entropy=0.41931035285780094" "computed mass accuracy=0.14126789424764372" "computed mass error=-4.619599997113255E-5" "SPLASH=splash10-0006-0090000000-4907768ffcc6baaff50b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)c1ccc(N)cc1" "cas=2835-68-9" "pubchem cid=76079" "chemspider=68568" "InChI=InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)" "computed SMILES=O=C(N)C1=CC=C(N)C=C1" "accession=SM865901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8659" "exact mass=136.06366" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.544 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9913032836415459" "computed normalized entropy=0.4134055790037418" "computed mass accuracy=0.28361964494834896" "computed mass error=-3.887599999075064E-5" "SPLASH=splash10-00di-1900000000-5d248934c0d724704a4e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1N(C(=O)C(N)=C1C)c1ccccc1" "cas=83-07-8" "chebi=59026" "pubchem cid=2151" "chemspider=2066" "InChI=InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" "computed SMILES=O=C1C(N)=C(N(N1C=2C=CC=CC2)C)C" "accession=SM866001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8660" "exact mass=203.10586" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.959 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.2960285389659703" "computed normalized entropy=0.6142941387153654" "computed mass accuracy=0.18634766694588514" "computed mass error=-3.803599997809215E-5" "SPLASH=splash10-0pb9-9530000000-26160381693c99bce0f5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" "cas=737-31-5" "chebi=53691" "kegg=D02240" "pubchem cid=2140" "chemspider=2055" "InChI=InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)" "computed SMILES=O=C(O)C=1C(I)=C(N=C(O)C)C(I)=C(N=C(O)C)C1I" "accession=SM866451" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8664" "exact mass=613.7697" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.619 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.04117746106943198" "computed mass error=2.5231999870811705E-5" "SPLASH=splash10-03di-0900000000-99b8784c2130ad614260" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CN1c2ncn(C)c2C(=O)N(C)C1=O" "cas=58-08-2" "chebi=27732" "kegg=D00528" "pubchem cid=2519" "chemspider=2424" "InChI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" "computed SMILES=O=C1C2=C(N=CN2C)N(C(=O)N1C)C" "accession=SM866601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8666" "exact mass=194.08038" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.809 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8684205244568299" "computed normalized entropy=0.3494781280942361" "computed mass accuracy=0.2482985858611499" "computed mass error=4.844000002890425E-5" "SPLASH=splash10-0002-0900000000-f236794b68cee8f6798c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)Nc1ccc(O)cc1" "cas=103-90-2" "chebi=46195" "kegg=D00217" "pubchem cid=1983" "chemspider=1906" "InChI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "computed SMILES=OC1=CC=C(N=C(O)C)C=C1" "accession=SM866701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8667" "exact mass=151.06333" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.185 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9487614677571563" "computed normalized entropy=0.4317999523323085" "computed mass accuracy=0.029775643528364242" "computed mass error=-4.527999976744468E-6" "SPLASH=splash10-0w29-0900000000-c27e8f1522f41492aae3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1NS(=O)(=O)c2ccccc12" "cas=88-19-7" "chebi=32111" "kegg=C12283" "pubchem cid=5143" "chemspider=4959" "InChI=InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)" "computed SMILES=O=S1(=O)N=C(O)C=2C=CC=CC21" "accession=SM867051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8670" "exact mass=182.999" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.874 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.20891062617245737" "computed mass error=-3.802000000519001E-5" "SPLASH=splash10-001i-0900000000-1548a4ac4e5c19442679" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OS(=O)(=O)NC1CCCCC1" "cas=139-05-9" "chebi=15964" "kegg=D02442" "pubchem cid=7533" "chemspider=7252" "InChI=InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)" "computed SMILES=O=S(=O)(O)NC1CCCCC1" "accession=SM867151" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8671" "exact mass=179.0616" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.864 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.21496813049698793" "computed mass error=-3.827599999794984E-5" "SPLASH=splash10-004i-0900000000-940aa6412d3f3115fc23" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O" "cas=97-36-9" "chebi=30898" "pubchem cid=66707" "chemspider=60073" "InChI=InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)" "computed SMILES=O=S(=O)(O)C1=CC=C2C=CC(=CC2=C1)S(=O)(=O)O" "accession=SM867751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8677" "exact mass=287.9762" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.964 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9821738370807149" "computed normalized entropy=0.5481616555953605" "computed mass accuracy=0.16037969247936906" "computed mass error=4.602399997111206E-5" "SPLASH=splash10-052r-0190000000-26a11fc034153d4a7054" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=N)N=C(N)N" "cas=657-24-9" "chebi=6801" "kegg=C07151" "pubchem cid=4091" "chemspider=3949" "InChI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" "computed SMILES=N=C(N)NC(=N)N(C)C" "accession=SM867803" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8678" "exact mass=129.10145" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.394 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5477749397103462" "computed normalized entropy=0.7953989758785878" "computed mass accuracy=0.16410893356498388" "computed mass error=-2.1352000004526417E-5" "SPLASH=splash10-03e9-9400000000-f625291fda51aa198464" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COCCOCCOCCOC" "cas=112-49-2" "chebi=44842" "pubchem cid=8189" "chemspider=13835222" "InChI=InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" "computed SMILES=O(C)CCOCCOCCOC" "accession=SM867901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8679" "exact mass=178.12051" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.916 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7658558126641123" "computed normalized entropy=0.39357203262232565" "computed mass accuracy=0.08342646989656881" "computed mass error=1.4944000014338599E-5" "SPLASH=splash10-0pb9-9500000000-f91f82220ee53ea9ee29" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1CC(=O)N=C1N" "cas=60-27-5" "chebi=16737" "kegg=C00791" "pubchem cid=588" "chemspider=568" "InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "computed SMILES=N=C1N=C(O)CN1C" "accession=SM868004" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8680" "exact mass=113.0589" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.412 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.537685516177029" "computed normalized entropy=0.30008800032109245" "computed mass accuracy=0.10656969371138221" "computed mass error=1.2155999996821265E-5" "SPLASH=splash10-03di-1900000000-aee223895a050c685c6e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=CC2=NNN=C2C(=C1)O" "cas=26725-51-9" "chemspider=10607767" "pubchem cid=135399369" "InChI=InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)" "computed SMILES=OC1=CC=CC=2N=NNC12" "accession=SM868101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8681" "exact mass=135.04326178" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.545 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.35510224210447916" "computed normalized entropy=0.16161399511331853" "computed mass accuracy=0.27769100433539257" "computed mass error=-3.7779999985332324E-5" "SPLASH=splash10-000i-0900000000-324637d5e12502357866" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O" "cas=152019-73-3" "chebi=83652" "pubchem cid=15842092" "chemspider=21170688" "InChI=InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)" "computed SMILES=O=C(O)C(=O)N(C=1C(=CC=CC1CC)C)C(C)COC" "accession=SM868501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8685" "exact mass=279.14706" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.652 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.0086419883064517" "computed normalized entropy=0.5562690808541675" "computed mass accuracy=0.1219042506647227" "computed mass error=-3.415200001199992E-5" "SPLASH=splash10-0002-1490000000-edc8026e3658a165c9d8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O" "cas=152019-73-3" "chebi=83652" "pubchem cid=15842092" "chemspider=21170688" "InChI=InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)" "computed SMILES=O=C(O)C(=O)N(C=1C(=CC=CC1CC)C)C(C)COC" "accession=SM868551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8685" "exact mass=279.14706" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.464 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3468881198532212" "computed normalized entropy=0.4659913093094953" "computed mass accuracy=0.06416916949821472" "computed mass error=1.7847999970399542E-5" "SPLASH=splash10-0a4i-0390000000-bbd6e556823f966f93d6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O" "cas=171118-09-5" "chebi=83679" "pubchem cid=6426849" "chemspider=4932269" "InChI=InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)" "computed SMILES=O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CS(=O)(=O)O" "accession=SM868601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8686" "exact mass=329.12969" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.107 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9761630956191116" "computed normalized entropy=0.5558283075078881" "computed mass accuracy=0.0913681288435939" "computed mass error=3.0163999952037557E-5" "SPLASH=splash10-0002-0391000000-88cc57093d0792287159" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O" "cas=171118-09-5" "chebi=83679" "pubchem cid=6426849" "chemspider=4932269" "InChI=InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)" "computed SMILES=O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CS(=O)(=O)O" "accession=SM868651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8686" "exact mass=329.12969" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.894 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8629333570310163" "computed normalized entropy=0.347269929477889" "computed mass accuracy=0.05435776417721232" "computed mass error=-1.783600004046093E-5" "SPLASH=splash10-004i-0209000000-30b93a66eb1c48c25e1f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=NN1CCOCC1" "cas=59-89-2" "chebi=76326" "kegg=C19283" "pubchem cid=6046" "chemspider=5823" "InChI=InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2" "computed SMILES=O=NN1CCOCC1" "accession=SM868901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8689" "exact mass=116.05858" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.751 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4700822269686284" "computed normalized entropy=0.6690632546768915" "computed mass accuracy=0.3972463372905055" "computed mass error=4.6503999996616585E-5" "SPLASH=splash10-014r-9800000000-cabf283327b89adb5a56" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1C(CCC1=O)c1cccnc1" "cas=486-56-6" "pubchem cid=408" "chemspider=395" "InChI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3" "computed SMILES=O=C1N(C)C(C=2C=NC=CC2)CC1" "accession=SM869405" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8694" "exact mass=176.09496" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.450 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9280671708024727" "computed normalized entropy=0.38703407164208964" "computed mass accuracy=0.22023441816600642" "computed mass error=-3.90039999729197E-5" "SPLASH=splash10-004i-2900000000-bb9334268373122b4f81" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=CC=CC=C1" "cas=98-11-3" "chebi=64455" "pubchem cid=7371" "chemspider=7093" "InChI=InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)" "computed SMILES=O=S(=O)(O)C=1C=CC=CC1" "accession=SM869553" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8695" "exact mass=158.0038" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.619 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.06973403854312692" "computed mass error=1.0947999982136025E-5" "SPLASH=splash10-0a4i-0900000000-91d5fb84669c5860ac49" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CN1CCCC1=O" "cas=872-50-4" "chebi=7307" "kegg=C11118" "pubchem cid=13387" "chemspider=12814" "InChI=InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" "computed SMILES=O=C1N(C)CCC1" "accession=SM869701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8697" "exact mass=99.06841" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.846 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.29344718439569034" "computed normalized entropy=0.15080202163401585" "computed mass accuracy=0.10084366131413916" "computed mass error=1.0091999996575396E-5" "SPLASH=splash10-0udi-0900000000-dabd1db3f0942df68f1f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=Nc1nc(N)nc(N)n1" "cas=108-78-1" "chebi=27915" "kegg=C08737" "pubchem cid=7955" "chemspider=7667" "InChI=InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" "computed SMILES=N=C1NC(=N)NC(=N)N1" "accession=SM869903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8699" "exact mass=126.06539" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.412 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.49845534560943233" "computed normalized entropy=0.3097077195451253" "computed mass accuracy=0.23457438138668857" "computed mass error=2.9807999993636258E-5" "SPLASH=splash10-004i-1900000000-91f26f642ce9612598a1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)C1=CC=CC=C1C(O)=O" "cas=94-71-3" "chebi=50736" "pubchem cid=6957" "chemspider=6691" "InChI=InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=N)O" "accession=SM870004" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8700" "exact mass=165.04259" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.959 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7204744871506429" "computed normalized entropy=0.2730044849975575" "computed mass accuracy=0.18618499645395764" "computed mass error=3.0916000042680025E-5" "SPLASH=splash10-0002-0900000000-e1941d8defc24c6011a5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=O)C1=CC=CC=C1C(O)=O" "cas=94-71-3" "chebi=50736" "pubchem cid=6957" "chemspider=6691" "InChI=InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" "computed SMILES=O=C(O)C=1C=CC=CC1C(=N)O" "accession=SM870051" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8700" "exact mass=165.04259" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.980 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.10414831445830185" "computed mass error=-1.708400000666188E-5" "SPLASH=splash10-03di-0900000000-f12d37996ab1f67f45d7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=S=C1NCCN1" "cas=96-45-7" "chebi=34750" "kegg=C14398" "pubchem cid=2723650" "chemspider=2005851" "InChI=InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" "computed SMILES=SC1=NCCN1" "accession=SM870403" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8704" "exact mass=102.02517" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.488 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.40172698256919775" "computed normalized entropy=0.22420809794423696" "computed mass accuracy=0.4386193081181071" "computed mass error=-4.5192000001748056E-5" "SPLASH=splash10-0udi-0900000000-a5970ef964e960cb169d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC(=N)NC(N)=O" "cas=926-72-7" "pubchem cid=8859" "chemspider=8527" "InChI=InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)" "computed SMILES=N=C(O)NC(=N)N" "accession=SM870902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8709" "exact mass=102.05416" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.412 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7906437991572044" "computed normalized entropy=0.49125461320930447" "computed mass accuracy=0.3571851342064514" "computed mass error=-3.6811999990504773E-5" "SPLASH=splash10-03di-9100000000-e5123f951cad89da07ff" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C" "cas=8/07/6493" "pubchem cid=151419" "chemspider=133451" "InChI=InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)" "computed SMILES=O=C(O)CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C" "accession=SM871101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8711" "exact mass=266.1015" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.484 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9556413144627611" "computed normalized entropy=0.5694958070631391" "computed mass accuracy=0.07140161606958899" "computed mass error=1.9071999986408628E-5" "SPLASH=splash10-00dm-0490000000-5f4dae7c7b2f0362722a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=C1NC2=C(S1)C=CC=C2" "chebi=115196" "pubchem cid=13625" "chemspider=13036" "InChI=InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" "computed SMILES=OC1=NC=2C=CC=CC2S1" "accession=SM871201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8712" "exact mass=151.00918" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.587 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.4989596743577321" "computed normalized entropy=0.23994888259982408" "computed mass accuracy=0.2579983095204358" "computed mass error=3.922000001921333E-5" "SPLASH=splash10-0udi-0900000000-52c1f60226c8b4242e7f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O" "cas=80657-17-6" "pubchem cid=4092426" "chemspider=3306758" "InChI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3" "computed SMILES=O=C1C=C2C(=C3C=CC4(C)C(O)CCC4C3CC2)CC1" "accession=SM871901" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8746" "exact mass=270.16198" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.781 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3273909781214663" "computed normalized entropy=0.526697200622041" "computed mass accuracy=0.16246676904669033" "computed mass error=4.405600003565269E-5" "SPLASH=splash10-00di-0390000000-25cecb1c4785e7bffd56" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(CC(=C)C4=CC(=O)C=CC34C)C1CCC2=O" "cas=107868-30-4" "pubchem cid=4460995" "chemspider=3659700" "InChI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3" "computed SMILES=O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C" "accession=SM872102" "date=2019.11.20 (Created 2016.12.12)" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8738" "exact mass=296.17763" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.255 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.1934163615827242" "computed normalized entropy=0.7062285879068624" "computed mass accuracy=0.020216370202832207" "computed mass error=-6.00799995709167E-6" "SPLASH=splash10-0002-2950000000-4cf24b13d94a772b6ca4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C" "cas=68-22-4" "pubchem cid=4536" "chemspider=4377" "InChI=InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C#C)C2CC1" "accession=SM872301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8723" "exact mass=298.19328" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.255 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.2708098446990412" "computed normalized entropy=0.7072062856897929" "computed mass accuracy=0.14681788748104757" "computed mass error=4.392800002506192E-5" "SPLASH=splash10-0002-2980000000-df89e74e56f790c12ed4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C" "cas=57-83-0" "pubchem cid=4920" "chemspider=4751" "InChI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1" "accession=SM872401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8724" "exact mass=314.22458" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.449 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.4334095290650017" "computed normalized entropy=0.5602022403725818" "computed mass accuracy=0.1389453288657371" "computed mass error=4.380000001447115E-5" "SPLASH=splash10-066s-8928000000-72d6fda5f4cfbac611f1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO" "cas=50-02-2" "pubchem cid=3003" "chemspider=2896" "InChI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3" "computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32F)C" "accession=SM872801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8728" "exact mass=392.1999" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.534 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=4.449519387181555" "computed normalized entropy=0.8634324888450619" "computed mass accuracy=0.055319434662439694" "computed mass error=2.1752000009200856E-5" "SPLASH=splash10-05g0-1985000000-699c295f7dad640e2b29" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O" "cas=58-22-0" "pubchem cid=5408" "chemspider=5215" "InChI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1" "accession=SM873001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8730" "exact mass=288.20893" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.482 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1300646558898837" "computed normalized entropy=0.5365007667620509" "computed mass accuracy=0.021215962202955563" "computed mass error=-6.135999967682437E-6" "SPLASH=splash10-000j-6690000000-9d018a9a0c5b30d7bf71" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1" "cas=976-71-6" "pubchem cid=319260" "chemspider=282625" "InChI=InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3" "computed SMILES=O=C1OC2(CC1)CCC3C4C=CC5=CC(=O)CCC5(C)C4CCC32C" "accession=SM873101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8731" "exact mass=340.20384" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.501 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.9099250636407317" "computed normalized entropy=0.6346664566712422" "computed mass accuracy=0.0608303773512175" "computed mass error=-2.075599996942401E-5" "SPLASH=splash10-0006-2819000000-495791a67e12af69203d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O" "cas=63-05-8" "pubchem cid=2193" "chemspider=2108" "InChI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3" "computed SMILES=O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1" "accession=SM873201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8732" "exact mass=286.19328" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.141 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8347973981358612" "computed normalized entropy=0.46665278919415026" "computed mass accuracy=0.1529523267885301" "computed mass error=4.392800002506192E-5" "SPLASH=splash10-000j-5490000000-350fdde8851732c35802" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO" "cas=124-94-7" "pubchem cid=5544" "chemspider=5343" "InChI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3" "computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(O)C(O)(C(=O)CO)C4(C)CC(O)C32F)C" "accession=SM873501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8735" "exact mass=394.17917" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.040 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=4.492435928498153" "computed normalized entropy=0.8596734991185503" "computed mass accuracy=0.10831344392087965" "computed mass error=-4.280399997469431E-5" "SPLASH=splash10-05dj-1796000000-9f348b03b37624d18d74" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C" "cas=797-63-7" "chebi=7630" "pubchem cid=4542" "chemspider=4383" "InChI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3" "computed SMILES=O=C1C=C2CCC3C(CCC4(CC)C3CCC4(O)C#C)C2CC1" "accession=SM873701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8737" "exact mass=312.20893" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.804 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.6682348069683743" "computed normalized entropy=0.7610001111020038" "computed mass accuracy=0.019590302058713555" "computed mass error=-6.135999967682437E-6" "SPLASH=splash10-03di-2924000000-eb357f64cb0652555ccb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(CC(=C)C4=CC(=O)C=CC34C)C1CCC2=O" "cas=107868-30-4" "pubchem cid=4460995" "chemspider=3659700" "InChI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3" "computed SMILES=O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C" "accession=SM873802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8738" "exact mass=296.17763" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.255 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.1934163615827242" "computed normalized entropy=0.7062285879068624" "computed mass accuracy=0.020216370202832207" "computed mass error=-6.00799995709167E-6" "SPLASH=splash10-0002-2950000000-4cf24b13d94a772b6ca4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1CC2C3CCC(O)(C(C)=O)C3(C)CCC2C2(C)CCC(=O)C=C12" "cas=520-85-4" "pubchem cid=541103" "chemspider=471209" "InChI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3" "computed SMILES=O=C1C=C2C(C)CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1" "accession=SM873901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8739" "exact mass=344.23514" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.203 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.635765927160812" "computed normalized entropy=0.5761600983201572" "computed mass accuracy=0.060490831890911374" "computed mass error=-2.0883999980014778E-5" "SPLASH=splash10-006t-3916000000-f1b704b4b765820320e8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC12CCC3C(CCC4=CC(=O)CCC34)C1C=CC2(O)C#C" "cas=60282-87-3" "pubchem cid=2999" "chemspider=2892" "InChI=InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3" "computed SMILES=O=C1C=C2CCC3C4C=CC(O)(C#C)C4(CC)CCC3C2CC1" "accession=SM874002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8740" "exact mass=310.19328" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.331 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.625273487607286" "computed normalized entropy=0.7413117944250989" "computed mass accuracy=0.1411565402671522" "computed mass error=4.392800002506192E-5" "SPLASH=splash10-03di-2925000000-3df52002fdc70798671d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CCC3C(C4CC4C4=CC(=O)CCC34C)C1C1CC1C21CCC(=O)O1" "cas=67392-87-4" "pubchem cid=12803450" "chemspider=11266927" "InChI=InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3" "computed SMILES=O=C1OC2(CC1)C3CC3C4C5C6CC6C7=CC(=O)CCC7(C)C5CCC42C" "accession=SM874102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8741" "exact mass=366.21949" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.463 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.563291655356835" "computed normalized entropy=0.7264203976950689" "computed mass accuracy=0.07946043157179589" "computed mass error=2.918000001272958E-5" "SPLASH=splash10-014i-4927000000-359623571b311466b817" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO" "cas=50-02-2" "pubchem cid=3003" "chemspider=2896" "InChI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3" "computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32F)C" "accession=SM874301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8743" "exact mass=392.1999" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.534 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=4.449519387181555" "computed normalized entropy=0.8634324888450619" "computed mass accuracy=0.055319434662439694" "computed mass error=2.1752000009200856E-5" "SPLASH=splash10-05g0-1985000000-699c295f7dad640e2b29" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO" "cas=53-03-2" "pubchem cid=4900" "chemspider=4731" "InChI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3" "computed SMILES=O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)CO)C" "accession=SM874401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8744" "exact mass=358.17802" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.583 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=4.320099928874015" "computed normalized entropy=0.8491436120740675" "computed mass accuracy=1.8931737974020637E-4" "computed mass error=6.800001983719994E-8" "SPLASH=splash10-0abd-1985000000-348a828cc6ca9464410b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO" "cas=53-03-2" "pubchem cid=4900" "chemspider=4731" "InChI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3" "computed SMILES=O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)CO)C" "accession=SM874454" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8744" "exact mass=358.17802" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.577 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4838647051870342" "computed normalized entropy=0.6444342533537245" "computed mass accuracy=0.13419913775867195" "computed mass error=-4.793199997266129E-5" "SPLASH=splash10-004i-0229000000-f86617d5722d4867e767" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C" "cas=2098-66-0" "pubchem cid=3015" "chemspider=2907" "InChI=InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3" "computed SMILES=O=C1C=C2C(Cl)=CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)C5CC15" "accession=SM874501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8745" "exact mass=374.16487" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.842 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.8586719946535264" "computed normalized entropy=0.7303659280947806" "computed mass accuracy=0.12901812257172918" "computed mass error=-4.8403999983293033E-5" "SPLASH=splash10-004i-1569000000-a0ff13be629506ff86a3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O" "cas=80657-17-6" "pubchem cid=4092426" "chemspider=3306758" "InChI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3" "computed SMILES=O=C1C=C2C(=C3C=CC4(C)C(O)CCC4C3CC2)CC1" "accession=SM874601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8746" "exact mass=270.16198" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.781 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3273909781214663" "computed normalized entropy=0.526697200622041" "computed mass accuracy=0.16246676904669033" "computed mass error=4.405600003565269E-5" "SPLASH=splash10-00di-0390000000-25cecb1c4785e7bffd56" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C" "cas=152-62-5" "chebi=31527" "kegg=D01217" "pubchem cid=9051" "chemspider=8699" "InChI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1" "computed SMILES=O=C1C=C2C=CC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1" "accession=SM874701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8747" "exact mass=312.20893" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.127 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.6933858506173265" "computed normalized entropy=0.7662178651494886" "computed mass accuracy=0.019590302058713555" "computed mass error=-6.135999967682437E-6" "SPLASH=splash10-03di-2966000000-979f386c9d37c0f83d8c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C" "cas=50-03-3" "chebi=17609" "kegg=D00165" "lipidmaps=LMST02030093" "pubchem cid=5744" "chemspider=5542" "InChI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" "computed SMILES=O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C" "accession=SM874801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8748" "exact mass=404.21989" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.838 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=4.03962743632153" "computed normalized entropy=0.798938103849414" "computed mass accuracy=0.08700304433291219" "computed mass error=3.525600004650187E-5" "SPLASH=splash10-0a4i-1952400000-d603eddb030c054321a8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12" "cas=71-58-9" "chebi=6716" "kegg=C08150" "pubchem cid=6279" "chemspider=6043" "InChI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1" "computed SMILES=O=C(OC1(C(=O)C)CCC2C3CC(C4=CC(=O)CCC4(C)C3CCC21C)C)C" "accession=SM874903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8749" "exact mass=386.24571" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.468 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.3866410720879956" "computed normalized entropy=0.7124385855609019" "computed mass accuracy=0.037267626074936125" "computed mass error=1.4432000000397238E-5" "SPLASH=splash10-009i-2947000000-2c9190ea372fd54323e9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O" "cas=595-33-5" "kegg=C08151" "lipidmaps=LMST02030118" "pubchem cid=11683" "chemspider=11192" "InChI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1" "computed SMILES=O=C(OC1(C(=O)C)CCC2C3C=C(C4=CC(=O)CCC4(C)C3CCC21C)C)C" "accession=SM875001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8750" "exact mass=384.23006" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.354 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=3.351750640199569" "computed normalized entropy=0.6930428590984112" "computed mass accuracy=0.09216137684942852" "computed mass error=-3.550399998175635E-5" "SPLASH=splash10-00n0-0497000000-046272fbcad7d1d41298" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCCCCCOS(=O)(=O)O" "cas=151-41-7" "chebi=45599" "chemspider=8448" "pubchem cid=8778" "InChI=InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)" "computed SMILES=O=S(=O)(O)OCCCCCCCCCCCC" "accession=SM876153" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8761" "exact mass=266.1551803" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=17.291 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.016262621681311665" "computed mass error=-4.311999987294257E-6" "SPLASH=splash10-014i-0090000000-4958309b57fc476b3a45" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O" "cas=121-65-3" "pubchem cid=8485" "chemspider=8172" "InChI=InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)" "computed SMILES=O=S(=O)(O)C1=CC=C(C=C1)CCCCCCCCCCCC" "accession=SM876251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8762" "exact mass=326.19157" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=23.195 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7318014132139141" "computed normalized entropy=0.37607153319447145" "computed mass accuracy=0.03130532440790207" "computed mass error=1.0180000003856549E-5" "SPLASH=splash10-004i-0209000000-4a579ba26b483f6ad141" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCCCCC(=O)NCC(C)O" "cas=142-54-1" "pubchem cid=9903249" "chemspider=8078903" "InChI=InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)" "computed SMILES=OC(=NCC(O)C)CCCCCCCCCCC" "accession=SM876601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8766" "exact mass=257.23548" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.251 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7616968900770287" "computed normalized entropy=0.5880688690471787" "computed mass accuracy=0.1733562366596679" "computed mass error=4.4767999952455284E-5" "SPLASH=splash10-0a6r-9020000000-ea13fb0f249b3bc2f1f6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCCCCC(=O)N(CCO)CCO" "cas=120-40-1" "pubchem cid=8430" "chemspider=8123" "InChI=InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3" "computed SMILES=O=C(N(CCO)CCO)CCCCCCCCCCC" "accession=SM876702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8767" "exact mass=287.24604" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.948 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.760180181085829" "computed normalized entropy=0.5694454889072944" "computed mass accuracy=0.06909201034363606" "computed mass error=-1.9915999985187227E-5" "SPLASH=splash10-052r-7960000000-cbf84658f45c669979de" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCCCCC[N+](C)(C)[O-]" "cas=1643-20-5" "pubchem cid=15433" "chemspider=14688" "InChI=InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3" "computed SMILES=O=N(C)(C)CCCCCCCCCCCC" "accession=SM876801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8768" "exact mass=229.24056" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.848 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.046981520660983" "computed normalized entropy=0.4546982970777403" "computed mass accuracy=0.17638387855293028" "computed mass error=-4.061199999227938E-5" "SPLASH=splash10-053r-5090000000-aa2a283929dbfc2371fa" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "cas=335-76-2" "pubchem cid=9555" "chemspider=9181" "InChI=InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" "computed SMILES=O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM876951" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8769" "exact mass=513.96732" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=16.603 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3184750116461563" "computed normalized entropy=0.7358549148419994" "computed mass accuracy=0.07691048036881508" "computed mass error=-3.945200000998739E-5" "SPLASH=splash10-014i-0260900000-a1b49344a19440758757" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "cas=307-24-4" "chebi=83492" "pubchem cid=67542" "chemspider=60864" "InChI=InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)" "computed SMILES=O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM877154" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8771" "exact mass=313.98009" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.826 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.13612659842048525" "computed normalized entropy=0.12390776966960454" "computed mass accuracy=0.04374821064898268" "computed mass error=-1.3691999981801928E-5" "SPLASH=splash10-014i-0090000000-374fc5d00ce5c363c2bc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "cas=2795-39-3" "chebi=39421" "kegg=C18142" "pubchem cid=74483" "chemspider=67068" "InChI=InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)" "computed SMILES=O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM877253" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8772" "exact mass=499.93749" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=15.459 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.03734390108128951" "computed mass error=-1.8632000035267993E-5" "SPLASH=splash10-0002-0000900000-d085354874565f26ea47" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "cas=335-93-3" "chebi=35549" "pubchem cid=9554" "chemspider=9180" "InChI=InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)" "computed SMILES=O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM877354" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8773" "exact mass=413.9737" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.807 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6797559355557189" "computed normalized entropy=0.9806805172410735" "computed mass accuracy=0.06434421789355348" "computed mass error=-2.6572000024316367E-5" "SPLASH=splash10-014i-0609000000-f177a7059eebeea65352" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1" "cas=330-54-1" "chebi=116509" "kegg=C18428" "pubchem cid=3120" "chemspider=3008" "InChI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" "computed SMILES=ClC1=CC=C(N=C(O)N(C)C)C=C1Cl" "accession=SM877701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8777" "exact mass=232.01702" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.145 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.790081858697114" "computed normalized entropy=0.4909054599703078" "computed mass accuracy=0.024460968367177236" "computed mass error=5.7000000310836185E-6" "SPLASH=splash10-00e9-9050000000-94ed14ad9c483ee2edcb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1" "cas=330-54-1" "chebi=116509" "kegg=C18428" "pubchem cid=3120" "chemspider=3008" "InChI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" "computed SMILES=ClC1=CC=C(N=C(O)N(C)C)C=C1Cl" "accession=SM877753" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8777" "exact mass=232.01702" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.126 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9949168097928136" "computed normalized entropy=0.5552736440798353" "computed mass accuracy=0.18310919407209558" "computed mass error=-4.229999998983658E-5" "SPLASH=splash10-001i-0590000000-1acddae68bb26286cf41" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C" "cas=665-66-7" "chebi=34682" "kegg=C14324" "pubchem cid=3017" "chemspider=2909" "InChI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" "computed SMILES=S=P(OC=1N=C(N=C(C1)C)C(C)C)(OCC)OCC" "accession=SM877901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8779" "exact mass=304.10105" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.528 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5821863446552715" "computed normalized entropy=0.5046050911583065" "computed mass accuracy=0.08574660205339348" "computed mass error=-2.6161999983287387E-5" "SPLASH=splash10-0aor-0906000000-f67144c408283733b2f3" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1C2=CC=CC=C2C=CC2=CC=CC=C12" "cas=256-96-2" "chebi=47802" "pubchem cid=9212" "chemspider=8857" "InChI=InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" "computed SMILES=C=1C=CC=2NC=3C=CC=CC3C=CC2C1" "accession=SM878003" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8780" "exact mass=193.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.298 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.33988771684282726" "computed normalized entropy=0.1367808794233074" "computed mass accuracy=0.13061550855362278" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-0006-0900000000-9081215cb062dce7303d" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC" "cas=77-93-0" "kegg=D06228" "pubchem cid=6506" "chemspider=13850879" "InChI=InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3" "computed SMILES=O=C(OCC)CC(O)(C(=O)OCC)CC(=O)OCC" "accession=SM878101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8781" "exact mass=276.1209" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.239 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6238368980945599" "computed normalized entropy=0.5514928003548785" "computed mass accuracy=0.07584937231104297" "computed mass error=2.1020000019689178E-5" "SPLASH=splash10-0a4i-0900000000-550d7ef825027f130a1e" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1" "cas=35554-44-0" "chebi=83829" "kegg=C18739" "pubchem cid=37175" "chemspider=34116" "InChI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2" "computed SMILES=ClC1=CC=C(C(Cl)=C1)C(OCC=C)CN2C=NC=C2" "accession=SM878201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8782" "exact mass=296.04832" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.500 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.753091382868889" "computed normalized entropy=0.5261055789089948" "computed mass accuracy=0.018757431529101854" "computed mass error=5.57200007733627E-6" "SPLASH=splash10-0002-1390000000-52ebd080d291525b80dd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F" "cas=75530-68-6" "chebi=83394" "kegg=C11099" "pubchem cid=3352" "chemspider=3235" "InChI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" "computed SMILES=N#CC1=NN(C(N)=C1S(=O)C(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F" "accession=SM878353" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8783" "exact mass=435.93871" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.263 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.4565181991798424" "computed normalized entropy=0.631200315279823" "computed mass accuracy=0.06996045826800765" "computed mass error=-3.0428000059146143E-5" "SPLASH=splash10-004j-0289000000-1120bdff6950cc6be900" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)S(=O)(=O)C1=CC=C(N)C=C1" "cas=1709-59-7" "pubchem cid=74369" "chemspider=66962" "InChI=InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" "computed SMILES=O=S(=O)(C1=CC=C(N)C=C1)N(C)C" "accession=SM878401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8784" "exact mass=200.06195" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.230 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.36833828422229" "computed normalized entropy=0.47341255687409295" "computed mass accuracy=0.12246530045892566" "computed mass error=-2.4623999991035816E-5" "SPLASH=splash10-0a4i-2900000000-6c9137873d8cfb45366b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=SC1=NC2=CC=CC=C2S1" "cas=149-30-4" "chebi=34292" "kegg=C14437" "pubchem cid=697993" "chemspider=608157" "InChI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" "computed SMILES=SC1=NC=2C=CC=CC2S1" "accession=SM878502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8785" "exact mass=166.98634" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.235 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.511276363002456" "computed normalized entropy=0.22204450317953053" "computed mass accuracy=0.10214674844005543" "computed mass error=-1.7159999998739295E-5" "SPLASH=splash10-014i-0900000000-42b0ed6dc0ada5589e92" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=SC1=NC2=CC=CC=C2S1" "cas=149-30-4" "chebi=34292" "kegg=C14437" "pubchem cid=697993" "chemspider=608157" "InChI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" "computed SMILES=SC1=NC=2C=CC=CC2S1" "accession=SM878551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8785" "exact mass=166.98634" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.308 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3844265643468574" "computed normalized entropy=0.3499201386258956" "computed mass accuracy=0.20990594589114028" "computed mass error=3.4839999983660164E-5" "SPLASH=splash10-014i-0900000000-2dfe8d8f0467dabe84e8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=NC2=CC=CC=C2S1" "cas=120-75-2" "pubchem cid=8446" "chemspider=8138" "InChI=InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3" "computed SMILES=N=1C=2C=CC=CC2SC1C" "accession=SM878603" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8786" "exact mass=149.02992" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.295 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0150236091776352" "computed normalized entropy=0.3957285184695333" "computed mass accuracy=0.025167092082567167" "computed mass error=3.7760000282105466E-6" "SPLASH=splash10-0udi-0900000000-15bfcf23c1f91eadcdcf" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1" "cas=27503-81-7" "kegg=D10005" "pubchem cid=33919" "chemspider=31267" "InChI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" "computed SMILES=O=S(=O)(O)C1=CC=C2N=C(NC2=C1)C=3C=CC=CC3" "accession=SM878701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8787" "exact mass=274.04121" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.193 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8077582185776069" "computed normalized entropy=0.33686134158600844" "computed mass accuracy=0.039338516661486855" "computed mass error=1.0819999999966967E-5" "SPLASH=splash10-004i-0190000000-2ed12c0d409c45ff98a1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1" "cas=27503-81-7" "kegg=D10005" "pubchem cid=33919" "chemspider=31267" "InChI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" "computed SMILES=O=S(=O)(O)C1=CC=C2N=C(NC2=C1)C=3C=CC=CC3" "accession=SM878751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8787" "exact mass=274.04121" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.209 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7236932997446515" "computed normalized entropy=0.5220343673330894" "computed mass accuracy=0.1361735666982434" "computed mass error=-3.717999999253152E-5" "SPLASH=splash10-00dl-0790000000-50f2eb115b89406ee8c4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1C2=CC=CC=C2N=C1C1=CSC=N1" "cas=945-65-3" "chebi=45979" "kegg=C07131" "pubchem cid=5430" "chemspider=5237" "InChI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" "computed SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2" "accession=SM878801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8788" "exact mass=201.03607" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.337 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.32753238696810383" "computed normalized entropy=0.182799305706594" "computed mass accuracy=0.21888377388762534" "computed mass error=-4.422399999270965E-5" "SPLASH=splash10-0udi-0090000000-ffecb72fd0fc3f5f22e7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1" "cas=3622-84-2" "chebi=44237" "pubchem cid=19241" "chemspider=18156" "InChI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3" "computed SMILES=O=S(=O)(NCCCC)C=1C=CC=CC1" "accession=SM878901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8789" "exact mass=213.08235" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.862 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9033246539603796" "computed normalized entropy=0.6717900923180934" "computed mass accuracy=0.12013661568079036" "computed mass error=-2.5719999996454135E-5" "SPLASH=splash10-052f-5900000000-2fa472f57a904ec60c24" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClCCOP(=O)(OCCCl)OCCCl" "cas=115-96-8" "chebi=35037" "kegg=C14445" "pubchem cid=8295" "chemspider=7994" "InChI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" "computed SMILES=O=P(OCCCl)(OCCCl)OCCCl" "accession=SM879001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8790" "exact mass=283.95388" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.087 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8307872147659487" "computed normalized entropy=0.7367629745456" "computed mass accuracy=0.15955154622508927" "computed mass error=4.546600007415691E-5" "SPLASH=splash10-03l1-9460000000-e5c5522e7d9f46c519b0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC(=O)NC1=NC2=CC=CC=C2N1" "cas=59758-95-1" "chebi=3392" "kegg=C10897" "pubchem cid=25429" "chemspider=23741" "InChI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)" "computed SMILES=OC(=NC1=NC=2C=CC=CC2N1)OC" "accession=SM879201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8792" "exact mass=191.06948" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.262 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6705661600296245" "computed normalized entropy=0.37425009971819767" "computed mass accuracy=0.2471511395736236" "computed mass error=4.747200000565499E-5" "SPLASH=splash10-03di-0900000000-8f8ad13c0f401efa32e1" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNC1=NC(NC(C)(C)C)=NC(SC)=N1" "cas=886-50-0" "chebi=44156" "kegg=C18811" "pubchem cid=13450" "chemspider=12874" "InChI=InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" "computed SMILES=N=1C(N=C(NC1SC)NC(C)(C)C)=NCC" "accession=SM879401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8794" "exact mass=241.13612" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.956 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.435874774594058" "computed normalized entropy=0.5068007947959063" "computed mass accuracy=0.030527365250347206" "computed mass error=7.392000014760924E-6" "SPLASH=splash10-000l-1950000000-79a18a1b53b3f83c8325" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1" "cas=115-86-6" "chebi=35033" "kegg=C14235" "pubchem cid=8289" "chemspider=7988" "InChI=InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" "computed SMILES=O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2)OC=3C=CC=CC3" "accession=SM879502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8795" "exact mass=326.0708" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.755 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9428248515499518" "computed normalized entropy=0.5303104026111969" "computed mass accuracy=0.0868599883952358" "computed mass error=2.8409999970335775E-5" "SPLASH=splash10-004i-1339000000-6c7a210d60b2af8fc670" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCCCCCN1SC=CC1=O" "cas=25339-53-1" "chebi=81936" "kegg=C18752" "pubchem cid=33528" "chemspider=30932" "InChI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3" "computed SMILES=O=C1C=CSN1CCCCCCCC" "accession=SM879601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8796" "exact mass=213.11874" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.809 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.145435900308595" "computed normalized entropy=0.58863761045939" "computed mass accuracy=0.0524364158340492" "computed mass error=-1.122799997688162E-5" "SPLASH=splash10-0w29-3950000000-13d82a7b287c1979a017" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(CC)C(=O)C1=CC(C)=CC=C1" "cas=134-62-3" "chebi=7071" "kegg=C10935" "pubchem cid=4284" "chemspider=4133" "InChI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3" "computed SMILES=O=C(C1=CC=CC(=C1)C)N(CC)CC" "accession=SM879706" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8797" "exact mass=191.13101" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.164 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0975346430828137" "computed normalized entropy=0.4416804322111858" "computed mass accuracy=0.051192292238536365" "computed mass error=9.83600000381557E-6" "SPLASH=splash10-014l-0900000000-c6c359aa759070510456" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1" "cas=28159-98-0" "chebi=5962" "kegg=C10927" "pubchem cid=91590" "chemspider=82701" "InChI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" "computed SMILES=N=1C(N=C(NC1SC)NC(C)(C)C)=NC2CC2" "accession=SM879801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8798" "exact mass=253.13612" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.466 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5631003442904923" "computed normalized entropy=0.4797587567002246" "computed mass accuracy=0.02908594130227629" "computed mass error=7.392000014760924E-6" "SPLASH=splash10-0f6t-2960000000-20308c5a3898aa105a06" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=N1N=NC2=CC=CC=C12" "cas=95-14-7" "chebi=75331" "pubchem cid=7220" "chemspider=6950" "InChI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)" "computed SMILES=N1=NC=2C=CC=CC2N1" "accession=SM879903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8799" "exact mass=119.04835" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=3.207 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.29004424464169803" "computed normalized entropy=0.26400964893022444" "computed mass accuracy=0.192910618061978" "computed mass error=-2.3159999997801606E-5" "SPLASH=splash10-00di-0900000000-528ebf7ce90aaee406bc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=C1" "cas=5495-84-1" "pubchem cid=79633" "chemspider=71936" "InChI=InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3" "computed SMILES=O=C1C=2C=CC=CC2SC3=CC=C(C=C31)C(C)C" "accession=SM880001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8800" "exact mass=254.07654" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.626 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7543026016896333" "computed normalized entropy=0.42098429763823714" "computed mass accuracy=0.04730994280914787" "computed mass error=-1.2067999989540112E-5" "SPLASH=splash10-0bt9-0090000000-0b0c158797397a13e13a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=C2NN=NC2=C1" "cas=136-85-6" "chebi=83455" "pubchem cid=8705" "chemspider=8381" "InChI=InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)" "computed SMILES=N1=NC=2C=CC(=CC2N1)C" "accession=SM880101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8801" "exact mass=133.064" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.984 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5353328275682587" "computed normalized entropy=0.23249209299455975" "computed mass accuracy=0.19971462965589612" "computed mass error=2.6776000026984548E-5" "SPLASH=splash10-001i-0900000000-b723164bbf1b1d2e9668" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1" "cas=6628-37-1" "pubchem cid=19988" "chemspider=18829" "InChI=InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)" "computed SMILES=O=C(C=1C=CC=CC1)C=2C=C(C(OC)=CC2O)S(=O)(=O)O" "accession=SM880203" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8802" "exact mass=308.03546" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.334 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.732250096811399" "computed normalized entropy=0.4833935934374343" "computed mass accuracy=0.11358948115797655" "computed mass error=-3.51039999486602E-5" "SPLASH=splash10-0a59-0397000000-664b396d8f30a365ead8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1" "cas=6628-37-1" "pubchem cid=19988" "chemspider=18829" "InChI=InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)" "computed SMILES=O=C(C=1C=CC=CC1)C=2C=C(C(OC)=CC2O)S(=O)(=O)O" "accession=SM880251" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8802" "exact mass=308.03546" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.224 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6379563330597102" "computed normalized entropy=0.46448918697500424" "computed mass accuracy=0.05503077578456719" "computed mass error=1.6896000033739256E-5" "SPLASH=splash10-0a4i-0049000000-ad08ab192ca26f47f98f" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOC(=O)C1=CC=C(C=C1)N(C)C" "cas=97003-31-1" "chebi=52073" "pubchem cid=25127" "chemspider=23472" "InChI=InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3" "computed SMILES=O=C(OCC)C1=CC=C(C=C1)N(C)C" "accession=SM880301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8803" "exact mass=193.11028" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.279 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.4779595406904624" "computed normalized entropy=0.5762139265600005" "computed mass accuracy=0.233260662728367" "computed mass error=4.5280000023240063E-5" "SPLASH=splash10-0006-0900000000-ca24e244d927cc3de0a5" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCNC(=O)OC#CCI" "cas=55406-53-6" "pubchem cid=9921791" "chemspider=8097426" "InChI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)" "computed SMILES=ICC#COC(O)=NCCCC" "accession=SM880402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8804" "exact mass=280.99128" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.164 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9114647128671807" "computed normalized entropy=0.3095546280008876" "computed mass accuracy=0.16800083424015344" "computed mass error=4.7376000054555334E-5" "SPLASH=splash10-03di-2900000000-42fa7f4e64a4ca7fd8b9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=C(C=C1)S(N)(=O)=O" "cas=70-55-3" "chebi=34435" "kegg=C14412" "pubchem cid=6269" "chemspider=6033" "InChI=InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)" "computed SMILES=O=S(=O)(N)C1=CC=C(C=C1)C" "accession=SM880502" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8805" "exact mass=171.0354" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=4.079 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6570297543993682" "computed normalized entropy=0.5976471523193564" "computed mass accuracy=0.14224375696778177" "computed mass error=2.447200000688099E-5" "SPLASH=splash10-0aou-4900000000-53a56385dc8890cb1a94" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" "cas=78-51-3" "chebi=35038" "kegg=C14446" "pubchem cid=6540" "chemspider=6292" "InChI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" "computed SMILES=O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC" "accession=SM880602" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8806" "exact mass=398.24334" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.456 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.199329309295705" "computed normalized entropy=0.7341541594725112" "computed mass accuracy=0.04062110359946036" "computed mass error=-1.621799998474671E-5" "SPLASH=splash10-052b-9443000000-a73e1feee50bc40ddeb8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1" "cas=101-20-2" "chebi=48347" "kegg=D06223" "pubchem cid=7547" "chemspider=7266" "InChI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" "computed SMILES=ClC1=CC=C(C=C1)NC(O)=NC2=CC=C(Cl)C(Cl)=C2" "accession=SM880703" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8807" "exact mass=313.97805" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.114 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7619026925944872" "computed normalized entropy=0.686915196773396" "computed mass accuracy=0.06967944212884032" "computed mass error=-2.1947999982785404E-5" "SPLASH=splash10-03fr-1905000000-4bceb1887e15e32eea63" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1" "cas=101-20-2" "chebi=48347" "kegg=D06223" "pubchem cid=7547" "chemspider=7266" "InChI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" "computed SMILES=ClC1=CC=C(C=C1)NC(O)=NC2=CC=C(Cl)C(Cl)=C2" "accession=SM880751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8807" "exact mass=313.97805" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.176 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.48550616262414403" "computed normalized entropy=0.3502186665694416" "computed mass accuracy=0.09602173748993213" "computed mass error=3.0051999999614054E-5" "SPLASH=splash10-0a4i-0900000000-fc03d43145b4d7923be8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)COP(=O)(OCC(C)C)OCC(C)C" "cas=126-71-6" "pubchem cid=31355" "chemspider=29088" "InChI=InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" "computed SMILES=O=P(OCC(C)C)(OCC(C)C)OCC(C)C" "accession=SM880801" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8808" "exact mass=266.1647" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.077 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.40569865022259644" "computed normalized entropy=0.19509981025716203" "computed mass accuracy=0.10489871691422338" "computed mass error=2.802599999540689E-5" "SPLASH=splash10-0002-9000000000-9db29eb874c1325dd8dd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl" "cas=13674-87-8" "pubchem cid=26177" "chemspider=24388" "InChI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2" "computed SMILES=O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl" "accession=SM880902" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8809" "exact mass=427.88391" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.642 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.1987030227229885" "computed normalized entropy=0.4823935832057336" "computed mass accuracy=0.02874854989087228" "computed mass error=1.2330000060956081E-5" "SPLASH=splash10-0002-9011000000-aae21bdd7383dbc6859c" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl" "cas=98112-32-4" "pubchem cid=26176" "chemspider=24387" "InChI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3" "computed SMILES=O=P(OC(C)CCl)(OC(C)CCl)OC(C)CCl" "accession=SM881002" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8810" "exact mass=326.00083" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.392 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.892078199287854" "computed normalized entropy=0.40600228510521896" "computed mass accuracy=0.014452241354332304" "computed mass error=-4.725999986021634E-6" "SPLASH=splash10-0002-9110000000-7b93488a264432dd594a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=CC2=CC=CC=C2C=C1" "cas=120-18-3" "chebi=44229" "kegg=C16202" "pubchem cid=8420" "chemspider=8113" "InChI=InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)" "computed SMILES=O=S(=O)(O)C=1C=CC=2C=CC=CC2C1" "accession=SM881155" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8811" "exact mass=208.01942" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.502 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5081771343061707" "computed normalized entropy=0.46256276172029126" "computed mass accuracy=0.18895513842238368" "computed mass error=-3.911600001060833E-5" "SPLASH=splash10-0a4i-0290000000-5154f18057f04da31212" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC" "cas=3089-11-0" "pubchem cid=62479" "chemspider=56259" "InChI=InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3" "computed SMILES=N=1C(=NC(=NC1N(COC)COC)N(COC)COC)N(COC)COC" "accession=SM881201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8812" "exact mass=390.22268" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.937 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6460027703674447" "computed normalized entropy=0.5052038057064446" "computed mass accuracy=0.10561562261751069" "computed mass error=4.132000003664871E-5" "SPLASH=splash10-004i-0971000000-588a5065ae7eac9b68f4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1" "cas=791-28-6" "chebi=36601" "pubchem cid=13097" "chemspider=12549" "InChI=InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" "computed SMILES=O=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3" "accession=SM881301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8813" "exact mass=278.08605" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.109 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.118508080733502" "computed normalized entropy=0.42382864069745935" "computed mass accuracy=0.09935745501356519" "computed mass error=-2.772999999933745E-5" "SPLASH=splash10-004i-0090000000-4a3dfef5e0b489b2b9a6" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=NC(O)=CC(C)=N1" "cas=2814-20-2" "chebi=38629" "chemspider=16799" "pubchem cid=135444498" "InChI=InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" "computed SMILES=OC=1N=C(N=C(C1)C)C(C)C" "accession=SM881401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8814" "exact mass=152.09496" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.772 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6262463972401271" "computed normalized entropy=0.38910876424738705" "computed mass accuracy=0.2547579327594228" "computed mass error=-3.90039999729197E-5" "SPLASH=splash10-0udi-2900000000-882b5b7dea8f2f0dab1b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1" "cas=838-85-7" "pubchem cid=13282" "chemspider=12722" "InChI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" "computed SMILES=O=P(O)(OC=1C=CC=CC1)OC=2C=CC=CC2" "accession=SM881501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8815" "exact mass=250.0395" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.166 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7256506409138432" "computed normalized entropy=0.5503600141078482" "computed mass accuracy=0.11367601571072225" "computed mass error=2.8537999980926543E-5" "SPLASH=splash10-0udi-2390000000-607557e96ba39a755904" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1" "cas=838-85-7" "pubchem cid=13282" "chemspider=12722" "InChI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" "computed SMILES=O=P(O)(OC=1C=CC=CC1)OC=2C=CC=CC2" "accession=SM881554" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8815" "exact mass=250.0395" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.084 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.211470326025195" "computed normalized entropy=0.19248858601569865" "computed mass accuracy=0.07815053640281033" "computed mass error=-1.9462000011571945E-5" "SPLASH=splash10-0002-0090000000-3ffc421b4890247964f8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCNS(=O)(=O)C1=C(C)C=CC=C1" "cas=8047-99-2" "pubchem cid=14110" "chemspider=13488" "InChI=InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3" "computed SMILES=O=S(=O)(NCC)C=1C=CC=CC1C" "accession=SM881601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8816" "exact mass=199.0667" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=8.746 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.6607528729292962" "computed normalized entropy=0.5989899834792987" "computed mass accuracy=0.12167498038081875" "computed mass error=2.434400002471193E-5" "SPLASH=splash10-0a4i-3900000000-cf31d3651eee7791aedb" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CSC1=NC2=CC=CC=C2S1" "cas=615-22-5" "chebi=1217" "kegg=C10910" "pubchem cid=11989" "chemspider=11494" "InChI=InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3" "computed SMILES=N1=C(SC=2C=CC=CC12)SC" "accession=SM881701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8817" "exact mass=181.00199" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.844 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5229000555167582" "computed normalized entropy=0.3248960717757224" "computed mass accuracy=0.18007871032873596" "computed mass error=3.2776000011836004E-5" "SPLASH=splash10-001i-0900000000-170097c7efec97e4d1a8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN1SC(Cl)=CC1=O" "cas=26172-55-4" "chebi=53621" "pubchem cid=33344" "chemspider=30800" "InChI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" "computed SMILES=O=C1C=C(Cl)SN1C" "accession=SM881901" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8819" "exact mass=148.97021" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.149 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7109956455634967" "computed normalized entropy=0.21572537551758875" "computed mass accuracy=0.07715824043836114" "computed mass error=1.1572000005344307E-5" "SPLASH=splash10-0002-0900000000-60c74cf4ca6242c9a757" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=S1C=NC2=CC=CC=C12" "cas=95-16-9" "chebi=45993" "pubchem cid=7222" "chemspider=6952" "InChI=InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" "computed SMILES=N1=CSC=2C=CC=CC12" "accession=SM882102" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8821" "exact mass=135.01427" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.857 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.052148739565622035" "computed normalized entropy=0.047467828371776155" "computed mass accuracy=0.33935811605051225" "computed mass error=-4.615999998236475E-5" "SPLASH=splash10-000i-0900000000-69af903dce2e39b4ebfd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC(C)C1=CC=C(N)C=C1" "cas=99-88-7" "chebi=43405" "pubchem cid=7464" "chemspider=13853758" "InChI=InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3" "computed SMILES=NC1=CC=C(C=C1)C(C)C" "accession=SM882201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8822" "exact mass=135.1048" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.507 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7033609870921846" "computed normalized entropy=0.2665197831055553" "computed mass accuracy=0.18061583074647963" "computed mass error=2.458400001614791E-5" "SPLASH=splash10-000i-2900000000-5deab45e844bcc5e3446" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O" "cas=51-28-5" "chebi=42017" "kegg=C02496" "pubchem cid=1493" "chemspider=1448" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "computed SMILES=O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O" "accession=SM882351" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8823" "exact mass=184.01202" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.373 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0594217628187699" "computed normalized entropy=0.4821636230298989" "computed mass accuracy=0.24714119351199723" "computed mass error=-4.5227999976305E-5" "SPLASH=splash10-001i-0900000000-1aa1a96cd6fcabd2e8b2" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC=CC(C)=C1N" "cas=87-62-7" "chebi=28738" "kegg=C11004" "pubchem cid=6896" "chemspider=6630" "InChI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" "computed SMILES=NC=1C(=CC=CC1C)C" "accession=SM882401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8824" "exact mass=121.08915" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=1.640 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9845582244275247" "computed normalized entropy=0.42758820398133734" "computed mass accuracy=0.20763920962802662" "computed mass error=-2.5351999994427388E-5" "SPLASH=splash10-00di-0900000000-c1cbe274b163a350a4b9" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCC(C)OC(=O)N1CCCCC1CCO" "cas=119515-38-7" "pubchem cid=125098" "chemspider=111359" "InChI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3" "computed SMILES=O=C(OC(C)CC)N1CCCCC1CCO" "accession=SM882501" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8825" "exact mass=229.16779" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=10.693 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.3162578086551748" "computed normalized entropy=0.4553939489130799" "computed mass accuracy=0.13209074321565914" "computed mass error=3.0404000028738665E-5" "SPLASH=splash10-001i-1900000000-249ca27fad4a72f488fd" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1" "cas=941-57-1" "pubchem cid=30647" "chemspider=28443" "InChI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=NC=2C=CC=CC2S1" "accession=SM882601" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8826" "exact mass=214.97108" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.040 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.8273939694472885" "computed normalized entropy=0.5544552244974155" "computed mass accuracy=0.18048101119268106" "computed mass error=3.898000002777735E-5" "SPLASH=splash10-014i-0890000000-9ecc2dd1be75a401e6ff" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1" "cas=941-57-1" "pubchem cid=30647" "chemspider=28443" "InChI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)" "computed SMILES=O=S(=O)(O)C1=NC=2C=CC=CC2S1" "accession=SM882651" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8826" "exact mass=214.97108" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.954 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9120313274830516" "computed normalized entropy=0.8301666901876207" "computed mass accuracy=0.04215666398505054" "computed mass error=-9.020000021564556E-6" "SPLASH=splash10-03e9-0980000000-5537c44170b0301408d7" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O" "cas=152-95-4" "chebi=28088" "kegg=C06563" "lipidmaps=LMPK12050218" "pubchem cid=5280961" "chemspider=4444448" "InChI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" "computed SMILES=O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "accession=SM882702" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8827" "exact mass=270.05282" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.918 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2783153619429335" "computed normalized entropy=0.3595471778949876" "computed mass accuracy=0.0021397468877081176" "computed mass error=5.80000005356851E-7" "SPLASH=splash10-00di-0190000000-49c573bd6b3218e32ec0" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O" "cas=152-95-4" "chebi=28088" "kegg=C06563" "lipidmaps=LMPK12050218" "pubchem cid=5280961" "chemspider=4444448" "InChI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" "computed SMILES=O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "accession=SM882751" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8827" "exact mass=270.05282" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.955 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.0946000366458195" "computed normalized entropy=0.3187548384618782" "computed mass accuracy=0.1762527155709411" "computed mass error=-4.741999998714164E-5" "SPLASH=splash10-014i-0190000000-3a2edef598996d8ee33a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O" "cas=486-66-8" "chebi=28197" "kegg=C10208" "lipidmaps=LMPK12050038" "pubchem cid=5281708" "chemspider=4445025" "InChI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" "computed SMILES=O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3" "accession=SM882802" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8828" "exact mass=254.05791" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.257 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2998739224559217" "computed normalized entropy=0.3599843457820514" "computed mass accuracy=0.0595926061536361" "computed mass error=1.5200000007098424E-5" "SPLASH=splash10-0a4i-0290000000-39f31d847c58b0062537" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O" "cas=486-66-8" "chebi=28197" "kegg=C10208" "lipidmaps=LMPK12050038" "pubchem cid=5281708" "chemspider=4445025" "InChI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" "computed SMILES=O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3" "accession=SM882851" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8828" "exact mass=254.05791" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.231 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7270280816494894" "computed normalized entropy=0.23879872673664151" "computed mass accuracy=0.12961834516030302" "computed mass error=-3.280000001382177E-5" "SPLASH=splash10-0udi-0090000000-ecf0c7acd772561de85a" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCOP(=O)(OCC)OCC" "cas=78-40-0" "chebi=45927" "pubchem cid=6535" "chemspider=6287" "InChI=InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" "computed SMILES=O=P(OCC)(OCC)OCC" "accession=SM883101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8831" "exact mass=182.0708" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.875 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9730348215409863" "computed normalized entropy=0.4679308372164862" "computed mass accuracy=0.15517967467849778" "computed mass error=2.8409999998757485E-5" "SPLASH=splash10-0002-9500000000-7cb4e44b33adabcaf7bf" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1" "cas=78-30-8" "pubchem cid=6527" "chemspider=21106216" "InChI=InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3" "computed SMILES=O=P(OC=1C=CC=CC1C)(OC=2C=CC=CC2C)OC=3C=CC=CC3C" "accession=SM883201" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8832" "exact mass=368.11775" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.043 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.1046700601560575" "computed normalized entropy=0.5667508324468559" "computed mass accuracy=0.0590098206109024" "computed mass error=-2.178200003299935E-5" "SPLASH=splash10-014i-1529000000-03109333d2aa2ca9b355" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC(CC)COP(O)(=O)OCC(CC)CCCC" "cas=141-65-1" "pubchem cid=9275" "chemspider=8918" "InChI=InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)" "computed SMILES=O=P(O)(OCC(CC)CCCC)OCC(CC)CCCC" "accession=SM883301" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8833" "exact mass=322.2273" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=19.898 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.6798689853314723" "computed normalized entropy=0.3794421053761088" "computed mass accuracy=0.08591283244760547" "computed mass error=2.7770000031068776E-5" "SPLASH=splash10-0002-9000000000-3e00be5695e93e7fd4cc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCCCC(CC)COP(O)(=O)OCC(CC)CCCC" "cas=141-65-1" "pubchem cid=9275" "chemspider=8918" "InChI=InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)" "computed SMILES=O=P(O)(OCC(CC)CCCC)OCC(CC)CCCC" "accession=SM883355" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8833" "exact mass=322.2273" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=19.386 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=0.06297864397694143" "computed mass error=-2.023000001827313E-5" "SPLASH=splash10-00di-0009000000-cccb2c7fb0a7c20da96b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O" "cas=6625-54-3" "chebi=83518" "pubchem cid=91688" "chemspider=82791" "InChI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3" "computed SMILES=O=C1C(Cl)=C(Cl)SN1CCCCCCCC" "accession=SM883402" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8834" "exact mass=281.04079" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.475 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2807873904369997" "computed normalized entropy=0.5562388961580547" "computed mass accuracy=0.11868897538646775" "computed mass error=3.347599999869999E-5" "SPLASH=splash10-0159-4940000000-e118bd5cdfb9945b4351" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "cas=754-91-6" "pubchem cid=69785" "chemspider=62984" "InChI=InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)" "computed SMILES=O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM883551" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8835" "exact mass=498.95348" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=13.447 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.17528143115614436" "computed normalized entropy=0.10890847655691807" "computed mass accuracy=0.006113110403377489" "computed mass error=-3.0440000955422875E-6" "SPLASH=splash10-0002-0000900000-7c1b31a19a83d0f8f666" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=[H]C([H])(C([H])([H])S(O)(=O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "cas=2845-62-7" "pubchem cid=119688" "chemspider=106865" "InChI=InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)" "computed SMILES=O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "accession=SM883655" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8836" "exact mass=427.97518" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=14.761 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.5316428739337768" "computed normalized entropy=0.7669985377482162" "computed mass accuracy=0.013771527227662174" "computed mass error=-5.88000006018774E-6" "SPLASH=splash10-004i-0000900000-845d71ce4056e04e23a4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=4.375"
"SMILES=COCCOCCOCCOCCOC" "cas=143-24-8" "chebi=46785" "pubchem cid=8925" "chemspider=13835433" "InChI=InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" "computed SMILES=O(C)CCOCCOCCOCCOC" "accession=SM883701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8837" "exact mass=222.14672" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=6.262 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9103700953230334" "computed normalized entropy=0.4678376829294988" "computed mass accuracy=8.783173522677946E-4" "computed mass error=1.9600003042796743E-7" "SPLASH=splash10-0pb9-9700000000-9bd3b7219ec2c27b7f51" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CN(C)C1=CC=NC=C1" "cas=1122-58-3" "pubchem cid=14284" "chemspider=13646" "InChI=InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3" "computed SMILES=N=1C=CC(=CC1)N(C)C" "accession=SM883903" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8839" "exact mass=122.0844" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=0.411 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.14334882808988322" "computed normalized entropy=0.08906763472042464" "computed mass accuracy=0.20862495202645973" "computed mass error=2.5680000007355375E-5" "SPLASH=splash10-00di-0900000000-4461babfc9755323a338" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CC1=CC(=O)OC2=CC(N)=CC=C12" "cas=26093-31-2" "chebi=51771" "kegg=C01386" "pubchem cid=92249" "chemspider=83285" "InChI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3" "computed SMILES=O=C1OC=2C=C(N)C=CC2C(=C1)C" "accession=SM884001" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8840" "exact mass=175.06333" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=7.003 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.9596757440708822" "computed normalized entropy=0.3259282161597259" "computed mass accuracy=0.02571695658868924" "computed mass error=-4.527999976744468E-6" "SPLASH=splash10-004i-0900000000-9498ceb31167ba961666" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1CN(CCO1)C1=NC2=CC=CC=C2S1" "cas=4225-26-7" "pubchem cid=77901" "chemspider=70292" "InChI=InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2" "computed SMILES=N=1C=2C=CC=CC2SC1N3CCOCC3" "accession=SM884101" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8841" "exact mass=220.06703" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.370 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.7379644264238833" "computed normalized entropy=0.287711109881026" "computed mass accuracy=0.04525175467837846" "computed mass error=-1.0003999989294243E-5" "SPLASH=splash10-00di-0290000000-62010a98dda97b1efdb8" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1CN(CCO1)SC1=NC2=CC=CC=C2S1" "cas=102-77-2" "pubchem cid=7619" "chemspider=7337" "InChI=InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2" "computed SMILES=N1=C(SC=2C=CC=CC12)SN3CCOCC3" "accession=SM884202" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8842" "exact mass=252.03911" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.242 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.7491929408878213" "computed normalized entropy=0.5503975181868813" "computed mass accuracy=0.07506923640388848" "computed mass error=1.8996000022752924E-5" "SPLASH=splash10-0f79-9170000000-97bd0241fc5073483358" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1" "cas=91-44-1" "chebi=51938" "pubchem cid=7050" "chemspider=6783" "InChI=InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3" "computed SMILES=O=C1OC=2C=C(C=CC2C(=C1)C)N(CC)CC" "accession=SM884302" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8843" "exact mass=231.12593" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=11.355 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.5577591152091401" "computed normalized entropy=0.4536298542914033" "computed mass accuracy=0.02060885731953035" "computed mass error=-4.783999997926003E-6" "SPLASH=splash10-0f89-0290000000-c1fd0522c4c74d2892d4" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=CC=CC=C1C(O)=O" "cas=118-92-3" "chebi=30754" "kegg=C00108" "pubchem cid=227" "chemspider=222" "InChI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" "computed SMILES=O=C(O)C=1C=CC=CC1N" "accession=SM884401" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8844" "exact mass=137.04768" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=2.564 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.3294691118671863" "computed normalized entropy=0.2376617269084404" "computed mass accuracy=0.3298395568143123" "computed mass error=4.553600001599989E-5" "SPLASH=splash10-00di-0900000000-f96bcdb70bf400e8a185" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F" "cas=120067-83-6" "chebi=83488" "pubchem cid=9953940" "chemspider=8129550" "InChI=InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2" "computed SMILES=N#CC1=NN(C(N)=C1SC(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F" "accession=SM884552" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8845" "exact mass=419.94379" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.495 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.9209757714526812" "computed normalized entropy=0.6126548604981027" "computed mass accuracy=0.037733642212032494" "computed mass error=-1.580800000056115E-5" "SPLASH=splash10-03e9-0297000000-f26679fd9251993472ae" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F" "cas=120068-36-2" "chebi=83487" "pubchem cid=3078139" "chemspider=2336427" "InChI=InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2" "computed SMILES=N#CC1=NN(C(N)=C1S(=O)(=O)C(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F" "accession=SM884652" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8846" "exact mass=451.93362" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.688 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=2.3690936559253464" "computed normalized entropy=0.6512817983955455" "computed mass accuracy=0.09990102583770535" "computed mass error=-4.504799994720088E-5" "SPLASH=splash10-03e9-0190600000-37db32073fb4d291c84b" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=C1CCC(CC1)NC1=NC2=CC=CC=C2S1" "cas=28291-75-0" "pubchem cid=591790" "chemspider=514454" "InChI=InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)" "computed SMILES=N(=C1SC=2C=CC=CC2N1)C3CCCCC3" "accession=SM884701" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE standard compound" "comment=INTERNAL_ID 8847" "exact mass=232.10342" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=9.692 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=0.8974282222317329" "computed normalized entropy=0.4611868758007198" "computed mass accuracy=0.019252655627898126" "computed mass error=4.488000030278272E-6" "SPLASH=splash10-0f89-0690000000-318a95db1c1d84c1d144" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"SMILES=NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F" "cas=205650-65-3" "chebi=83489" "pubchem cid=22673275" "chemspider=11542895" "InChI=InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2" "computed SMILES=N#CC1=NN(C(N)=C1C(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F" "accession=SM884952" "date=2016.12.12" "author=Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag" "license=CC BY" "copyright=Copyright (C) 2016 UFZ/Eawag" "publication=Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1" "comment=CONFIDENCE Reference Standard (Level 1)" "comment=INTERNAL_ID 8849" "exact mass=387.97172" "ionization=ESI" "fragmentation mode=HCD" "resolution=35000" "column=Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "flow gradient=95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min" "flow rate=300 uL/min" "retention time=12.129 min" "SOLVENT A=water with 0.1% formic acid" "SOLVENT B=methanol with 0.1% formic acid" "recalibrate=loess on assigned fragments and MS1" "reanalyze=Peaks with additional N2/O included" "whole=RMassBank 2.3.1" "computed spectral entropy=1.2602191106181764" "computed normalized entropy=0.39653800026420655" "computed mass accuracy=0.11579359750971047" "computed mass error=-4.480799998418661E-5" "SPLASH=splash10-0udi-0019000000-352d9e513b6acb15b4cc" "submitter=CASMI Team (UFZ, Eawag)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.72790725" "curatr spec id=spec317099" "scan number=400" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.7520755078462557" "computed normalized entropy=0.3026574490878436" "computed mass accuracy=0.8212086872487002" "computed mass error=1.9389809199310548E-4" "SPLASH=splash10-0a4i-0910000000-f7351cca9dd1ff2382f0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.74684692" "curatr spec id=spec317108" "scan number=410" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.6370474777125139" "computed normalized entropy=0.22484980845123173" "computed mass accuracy=1.397561518716603" "computed mass error=3.299827100136099E-4" "SPLASH=splash10-0a4i-0900000000-fb3b1f7c84713477a13e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.75054045" "curatr spec id=spec317109" "scan number=413" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.5165240102855098" "computed normalized entropy=0.5150468462806562" "computed mass accuracy=2.211102191909247" "computed mass error=5.68347820035342E-4" "SPLASH=splash10-052f-0960000000-2094942e44ed453bb24d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.757426" "curatr spec id=spec317111" "scan number=416" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.6474096380935039" "computed normalized entropy=0.24531851992313033" "computed mass accuracy=2.9194421310167025" "computed mass error=6.893198469981598E-4" "SPLASH=splash10-0a4i-0900000000-7af59cfcc2e827adc75c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.76110918" "curatr spec id=spec317112" "scan number=419" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.9889212499973368" "computed normalized entropy=0.6881195280724121" "computed mass accuracy=2.3124133874871857" "computed mass error=5.94389190041511E-4" "SPLASH=splash10-0a4l-0690000000-0bed3ea2f9429f36d6e6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.76243425" "curatr spec id=spec317113" "scan number=420" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.2882220811216951" "computed normalized entropy=0.4456942528594877" "computed mass accuracy=2.1190022847361085" "computed mass error=5.108252680372516E-4" "SPLASH=splash10-000x-0790000000-dea7a16c87cd3db9c27a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.77167572" "curatr spec id=spec317116" "scan number=425" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.4173614728803448" "computed normalized entropy=0.45203766145693053" "computed mass accuracy=7.233716348018043" "computed mass error=0.0017438320000167096" "SPLASH=splash10-000x-0690000000-5e83ebdca0f1e376d10f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.07903817" "pubchem=5541" "SMILES=CC(=O)OCC(COC(=O)C)OC(=O)C" "InChI=InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)C)COC(=O)C)C" "dataset=Lipid_124_132_pos3.mzML" "standard=128: Triacetin (C2:0)" "retention time=0.77300084" "curatr spec id=spec317117" "scan number=426" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.9104914223626" "computed normalized entropy=0.6890641251758562" "computed mass accuracy=2.7242213178534542" "computed mass error=7.002417380022052E-4" "SPLASH=splash10-0a4i-0190000000-025bf9a59de317396832" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.86184194" "curatr spec id=spec317134" "scan number=476" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.289409453298132" "computed normalized entropy=0.10687004737960129" "computed mass accuracy=0.15392032708656972" "computed mass error=4.9286337059584184E-5" "SPLASH=splash10-014i-0090000000-c387d5f6688446ac6e5e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.86539193" "curatr spec id=spec317135" "scan number=479" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1773233653219677" "computed normalized entropy=0.4073259303429239" "computed mass accuracy=1.5383011105779072" "computed mass error=5.001980759971048E-4" "SPLASH=splash10-004i-0079000000-3acf5542f88e029d8344" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.8665854" "curatr spec id=spec317136" "scan number=480" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.4067224651414987" "computed normalized entropy=0.640226984374498" "computed mass accuracy=1.5184917415755652" "computed mass error=5.180131319661996E-4" "SPLASH=splash10-0006-2119000000-9e0fcfbb146b5ae22953" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.875694" "curatr spec id=spec317138" "scan number=485" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1631654883949556" "computed normalized entropy=0.3950380689241668" "computed mass accuracy=2.626294807036269" "computed mass error=8.539739259845192E-4" "SPLASH=splash10-004i-0079000000-bf5e75d4056b1d183b67" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.8768854" "curatr spec id=spec317139" "scan number=486" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.645553711403496" "computed normalized entropy=0.662219529069185" "computed mass accuracy=2.4681268807233887" "computed mass error=8.419692479719743E-4" "SPLASH=splash10-0006-2109000000-b64df56b0b09d9889bec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.89274588" "curatr spec id=spec317142" "scan number=494" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.3917010823387025" "computed normalized entropy=0.15271298873766412" "computed mass accuracy=3.147838088183897" "computed mass error=0.0010079622130092503" "SPLASH=splash10-014i-0090000000-ea973c8a3b1da3396afa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=0.9904971" "curatr spec id=spec317173" "scan number=552" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.8936901901719012" "computed normalized entropy=0.7175631119949856" "computed mass accuracy=2.628838758247712" "computed mass error=8.96794149980451E-4" "SPLASH=splash10-0006-1009000000-6d147aada45045132655" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=1.0436384" "curatr spec id=spec317186" "scan number=582" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1808093265586959" "computed normalized entropy=0.44743602698878965" "computed mass accuracy=2.5206584300241732" "computed mass error=8.196247970317927E-4" "SPLASH=splash10-004i-0069000000-3361010d049eaab67397" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=302.17293855" "pubchem=6050" "SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" "InChI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC" "dataset=Lipid_124_132_pos3.mzML" "standard=129: Tributyrin (C4:0)" "retention time=1.1127589" "curatr spec id=spec317206" "scan number=620" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.30852828913218244" "computed normalized entropy=0.1404172756460895" "computed mass accuracy=3.648224929937391" "computed mass error=0.0011681905520504188" "SPLASH=splash10-014i-0090000000-bd63ac22069379de015e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.640027" "curatr spec id=spec318625" "scan number=5892" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9225726281671299" "computed normalized entropy=0.3847426693870902" "computed mass accuracy=1.8991011401625373" "computed mass error=9.672594310359273E-4" "SPLASH=splash10-0a4i-0000090000-f9fffd90f61169a0640a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.645598" "curatr spec id=spec318627" "scan number=5894" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.41725874197448654" "computed normalized entropy=0.1679172704576588" "computed mass accuracy=1.8118405711117382" "computed mass error=8.848946860098295E-4" "SPLASH=splash10-004i-0009000000-36a9eef9454ff54201e3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.649177" "curatr spec id=spec318628" "scan number=5897" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9372677493661998" "computed normalized entropy=0.30322060065784256" "computed mass accuracy=0.7968370604387996" "computed mass error=3.9311984301093617E-4" "SPLASH=splash10-0006-0003900000-5f9dde303c3da71915e4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.655942" "curatr spec id=spec318630" "scan number=5900" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.063533969284367" "computed normalized entropy=0.33919181348870936" "computed mass accuracy=1.7933481264448152" "computed mass error=8.758630440297566E-4" "SPLASH=splash10-004i-0009000000-b7f6b67a7b2de6e6268c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.660712" "curatr spec id=spec318633" "scan number=5904" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.6160284381859831" "computed normalized entropy=0.28036662457727385" "computed mass accuracy=2.020105341551764" "computed mass error=0.001028890004022287" "SPLASH=splash10-0a4i-0000090000-426aa1b3fd414f35a995" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.669862" "curatr spec id=spec318635" "scan number=5909" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9372708160741696" "computed normalized entropy=0.3308154742531004" "computed mass accuracy=0.9599227676985871" "computed mass error=4.7357831107319726E-4" "SPLASH=splash10-0006-0003900000-c37fd158076a6a6ce2f0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.770974" "curatr spec id=spec318670" "scan number=5967" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.47044578070707144" "computed normalized entropy=0.15452202778273913" "computed mass accuracy=2.8069399246808264" "computed mass error=0.0013708980440014784" "SPLASH=splash10-004i-0009000000-90598e273330378736f0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.774553" "curatr spec id=spec318672" "scan number=5970" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9582503606003486" "computed normalized entropy=0.3996214394643098" "computed mass accuracy=3.0219813222780547" "computed mass error=0.0015391719560398087" "SPLASH=splash10-0a4i-0000090000-764b8ba81973075a8a80" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=131: Tricaprylin (C8:0)" "retention time=10.783703" "curatr spec id=spec318675" "scan number=5975" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9847179260552429" "computed normalized entropy=0.3098493539196698" "computed mass accuracy=1.7919252667959695" "computed mass error=8.840478380420791E-4" "SPLASH=splash10-0006-0003900000-a9f7502092a2e7aec446" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.0663397" "curatr spec id=spec318160" "scan number=3912" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1297317387879175" "computed normalized entropy=0.4546374966980351" "computed mass accuracy=0.989384222224332" "computed mass error=4.20716266035015E-4" "SPLASH=splash10-004i-1100900000-bd0816e49363aedd2a19" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.0961333" "curatr spec id=spec318168" "scan number=3929" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.0823352859345632" "computed normalized entropy=0.3996732724873561" "computed mass accuracy=0.6244514799124941" "computed mass error=2.555607100021007E-4" "SPLASH=splash10-0a4i-0050900000-ea0301f812d483062f8f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.102898" "curatr spec id=spec318170" "scan number=3932" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.39655063971459203" "computed normalized entropy=0.15460369171071972" "computed mass accuracy=1.4925885663461056" "computed mass error=6.034554460825348E-4" "SPLASH=splash10-00di-0090000000-9a0b1c4ac4c4ed614859" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"