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MassBank Record: EQ310351

Warfarin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ310351
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4i-0109000000-64e9fc42a924b8af7ee9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.91
  117.0346 C8H5O- 1 117.0346 -0.24
  161.0245 C9H5O3- 1 161.0244 0.2
  223.0766 C15H11O2- 1 223.0765 0.48
  250.0637 C16H10O3- 1 250.0635 0.55
  263.1073 C18H15O2- 1 263.1078 -1.84
  307.0976 C19H15O4- 1 307.0976 0.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0346 832323.4 3
  117.0346 506636.2 2
  161.0245 29882197.6 119
  223.0766 484737.2 1
  250.0637 6498480.7 25
  263.1073 309144.6 1
  307.0976 250647806 999
//

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