ACCESSION: MSBNK-Eawag-EQ310301
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 309.112
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
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$SPLASH: splash10-0bt9-0937000000-d7b14874472c7d291bc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0279 C7H5O2+ 1 121.0284 -4.26
  147.0803 C10H11O+ 1 147.0804 -0.89
  163.0388 C9H7O3+ 1 163.039 -1.05
  189.0545 C11H9O3+ 1 189.0546 -0.85
  191.034 C10H7O4+ 1 191.0339 0.55
  205.0498 C11H9O4+ 1 205.0495 1.29
  251.0701 C16H11O3+ 1 251.0703 -0.68
  291.1012 C19H15O3+ 1 291.1016 -1.17
  309.1118 C19H17O4+ 1 309.1121 -0.96
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.0279 1007056.5 2
  147.0803 62377108.3 165
  163.0388 374413274 991
  189.0545 1520403.4 4
  191.034 551595.3 1
  205.0498 1811251 4
  251.0701 137149941.7 363
  291.1012 11111895.1 29
  309.1118 377153552.8 999
//