ACCESSION: MSBNK-Athens_Univ-AU241558
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 NEGATIVE
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 6.642 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 307.0969
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-114i-0796000000-601d907e24134856d0cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0348 C8H5O- 1 117.0346 2.02
  133.0651 C9H9O- 1 133.0659 -6.17
  157.065 C11H9O- 1 157.0659 -5.42
  161.0246 C9H5O3- 1 161.0244 0.88
  162.0276 C8[13]CH5O3- 1 162.0272 2.03
  163.0296 C9H5O2[18]O- 1 163.0281 9.33
  206.073 C15H10O- 1 206.0737 -3.39
  221.0965 C16H13O- 1 221.0972 -2.94
  223.0755 C15H11O2- 1 223.0765 -4.14
  224.0807 C14[13]CH11O2- 1 224.0793 6.46
  250.0632 C16H10O3- 1 250.0635 -1.54
  251.066 C15[13]CH10O3- 1 251.0663 -1.55
  252.0685 C14[13]C2H10O3- 1 252.0697 -4.96
  261.0894 C18H13O2- 1 261.0921 -10.34
  263.1049 C18H15O2- 1 263.1078 -10.75
  289.0856 C19H13O3- 1 289.087 -4.77
  307.0965 C19H15O4- 1 307.0976 -3.57
  308.099 C18[13]CH15O4- 1 308.1004 -4.61
  309.1015 C17[13]C2H15O4- 1 309.1037 -7.32
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  117.0348 3560 28
  133.0651 1080 8
  157.065 1040 8
  161.0246 119672 947
  162.0276 12520 99
  163.0296 1036 8
  206.073 1156 9
  221.0965 1228 9
  223.0755 5492 43
  224.0807 1028 8
  250.0632 126132 999
  251.066 19784 156
  252.0685 2072 16
  261.0894 672 5
  263.1049 1536 12
  289.0856 908 7
  307.0965 98672 781
  308.099 20700 163
  309.1015 1652 13
//