ACCESSION: MSBNK-Athens_Univ-AU241502
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2415

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$EXACT_MASS: 308.1048590
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.400 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 309.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0w29-0890000000-cd2c4aa7b5a00026c180
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0276 C7H5O2+ 1 121.0284 -6.3
  129.069 C10H9+ 1 129.0699 -6.7
  147.0798 C10H11O+ 1 147.0804 -4.5
  148.0828 C9[13]CH11O+ 1 148.0843 -10.2
  163.0383 C9H7O3+ 1 163.039 -4.3
  164.0415 C8[13]CH7O3+ 1 164.0429 -8.56
  183.0795 C13H11O+ 1 183.0804 -5.41
  189.0538 C11H9O3+ 1 189.0546 -4.43
  191.0332 C10H7O4+ 1 191.0339 -3.73
  251.0704 C16H11O3+ 1 251.0703 0.59
  252.0733 C15[13]CH11O3+ 1 252.0742 -3.35
  253.076 C14[13]C2H11O3+ 1 253.0775 -6.19
  291.1013 C19H15O3+ 1 291.1016 -0.99
  309.1116 C19H17O4+ 1 309.1121 -1.81
  310.1145 C18[13]CH17O4+ 1 310.116 -4.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.0276 7236 5
  129.069 8612 7
  147.0798 117996 96
  148.0828 12952 10
  163.0383 1083016 886
  164.0415 76648 62
  183.0795 6228 5
  189.0538 9612 7
  191.0332 8932 7
  251.0704 1219852 999
  252.0733 153892 126
  253.076 13584 11
  291.1013 20352 16
  309.1116 45584 37
  310.1145 10072 8
//