ACCESSION: MSBNK-Eawag-EQ310302
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 309.112
MS$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$SPLASH: splash10-0ik9-0960000000-afa120e24b3741a37493
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.18
  105.0698 C8H9+ 1 105.0699 -1.02
  121.028 C7H5O2+ 1 121.0284 -3.19
  129.0698 C10H9+ 1 129.0699 -0.9
  147.0804 C10H11O+ 1 147.0804 -0.62
  163.0388 C9H7O3+ 1 163.039 -0.8
  171.0803 C12H11O+ 1 171.0804 -0.94
  175.0388 C10H7O3+ 1 175.039 -1.15
  183.0801 C13H11O+ 1 183.0804 -2.03
  189.0545 C11H9O3+ 1 189.0546 -0.74
  191.0338 C10H7O4+ 1 191.0339 -0.5
  251.0702 C16H11O3+ 1 251.0703 -0.48
  291.1012 C19H15O3+ 1 291.1016 -1.17
  309.1119 C19H17O4+ 1 309.1121 -0.76
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0542 1383558.3 3
  105.0698 490721.9 1
  121.028 2553961.2 5
  129.0698 3144312.2 7
  147.0804 81315713.4 190
  163.0388 426445487.9 999
  171.0803 3070758.7 7
  175.0388 917564.4 2
  183.0801 1920797.6 4
  189.0545 4441835.1 10
  191.0338 5368128.1 12
  251.0702 386062570.2 904
  291.1012 13265601.6 31
  309.1119 11021758.9 25
//