ACCESSION: MSBNK-Eawag-EQ310352
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3103
CH$NAME: Warfarin
CH$NAME: 2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one
CH$NAME: Coumafen
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H16O4
CH$EXACT_MASS: 308.10486
CH$SMILES: O=C\1c3c(OC(/O)=C/1C(c2ccccc2)CC(=O)C)cccc3
CH$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/h2-10,15,22H,11H2,1H3
CH$LINK: CAS
81-81-2
CH$LINK: HMDB
HMDB01935
CH$LINK: PUBCHEM
CID:6691
CH$LINK: INCHIKEY
QTXVAVXCBMYBJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6436
AC$INSTRUMENT: Q Exactive 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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 307.0978
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0nmi-0956000000-2ca269f016f978d36ba0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
83.014 C4H3O2- 1 83.0139 1.41
93.0346 C6H5O- 1 93.0346 0.02
117.0347 C8H5O- 1 117.0346 0.95
133.066 C9H9O- 1 133.0659 0.69
135.0452 C8H7O2- 1 135.0452 0.64
157.0662 C11H9O- 1 157.0659 1.73
161.0244 C9H5O3- 1 161.0244 0.14
187.0765 C12H11O2- 1 187.0765 0.09
206.074 C15H10O- 1 206.0737 1.2
221.061 C15H9O2- 1 221.0608 0.94
221.0973 C16H13O- 1 221.0972 0.59
223.0765 C15H11O2- 1 223.0765 0.21
247.0766 C17H11O2- 1 247.0765 0.72
250.0636 C16H10O3- 1 250.0635 0.35
261.0918 C18H13O2- 1 261.0921 -1.12
263.1078 C18H15O2- 1 263.1078 0.14
282.0541 C16H10O5- 1 282.0534 2.44
289.0871 C19H13O3- 1 289.087 0.18
307.0977 C19H15O4- 1 307.0976 0.32
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0346 6894061.3 57
83.014 908878.7 7
93.0346 356982.2 2
117.0347 3306695 27
133.066 1012866.1 8
135.0452 276401 2
157.0662 567229.9 4
161.0244 118890264 999
187.0765 361477.6 3
206.074 145639.1 1
221.061 149656.7 1
221.0973 449721.7 3
223.0765 4210857.4 35
247.0766 289457.2 2
250.0636 73416392 616
261.0918 148555.1 1
263.1078 1109288.6 9
282.0541 260225 2
289.0871 1071919.2 9
307.0977 83579264.1 702
//
