ACCESSION: MSBNK-CASMI_2016-SM834752
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule 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
CH$NAME: Warfarin
CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H16O4
CH$EXACT_MASS: 308.10486
CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
CH$LINK: CAS
81-81-2
CH$LINK: CHEBI
87732
CH$LINK: KEGG
D08682
CH$LINK: PUBCHEM
CID:54678486
CH$LINK: INCHIKEY
PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10442445
CH$LINK: COMPTOX
DTXSID5023742
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.306 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 307.0973
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0bt9-0539000000-5b1c7c6c812ba72325e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0422 C9H6O- 1 130.0424 -1.51
133.0658 C9H9O- 1 133.0659 -0.68
157.0659 C11H9O- 1 157.0659 0.03
161.0244 C9H5O3- 1 161.0244 -0.18
195.0815 C14H11O- 1 195.0815 -0.18
206.0737 C15H10O- 1 206.0737 -0.1
219.0815 C16H11O- 1 219.0815 -0.12
221.0608 C15H9O2- 1 221.0608 -0.2
221.0971 C16H13O- 1 221.0972 -0.45
222.0684 C15H10O2- 1 222.0686 -1.05
223.0763 C15H11O2- 1 223.0765 -0.53
250.0636 C16H10O3- 1 250.0635 0.13
261.0925 C18H13O2- 1 261.0921 1.4
263.1083 C18H15O2- 1 263.1078 2.17
289.0875 C19H13O3- 1 289.087 1.68
307.0975 C19H15O4- 1 307.0976 -0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
130.0422 82166 4
133.0658 119188.7 6
157.0659 80660.8 4
161.0244 10588462 567
195.0815 62164 3
206.0737 213543.5 11
219.0815 38138.7 2
221.0608 43499.9 2
221.0971 47252.3 2
222.0684 46627.8 2
223.0763 343323.1 18
250.0636 6823440 365
261.0925 63094.5 3
263.1083 62767.6 3
289.0875 65173.5 3
307.0975 18632278 999
//
