ACCESSION: MSBNK-Athens_Univ-AU241562
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: Ramp 24.3-36.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.3-36.4 eV
AC$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 6.664 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0129
MS$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$SPLASH: splash10-0w29-2691000000-f102744db7c41e18bc54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0337 C3H5O- 1 57.0346 -15.83
  58.0365 C2[13]CH5O- 1 58.0374 -15.07
  83.012 C4H3O2- 1 83.0139 -21.72
  117.0345 C8H5O- 1 117.0346 -0.91
  118.0376 C7[13]CH5O- 1 118.0374 1.77
  130.0442 C9H6O- 1 130.0424 14.04
  133.0663 C9H9O- 1 133.0659 2.91
  157.0666 C11H9O- 1 157.0659 4.72
  161.0252 C9H5O3- 1 161.0244 4.75
  162.028 C8[13]CH5O3- 1 162.0272 4.58
  187.075 C12H11O2- 1 187.0765 -7.92
  195.0815 C14H11O- 1 195.0815 -0.43
  206.073 C15H10O- 1 206.0737 -3.34
  207.0742 C14[13]CH10O- 1 207.0765 -11.03
  219.08 C16H11O- 1 219.0815 -6.96
  221.0581 C15H9O2- 1 221.0608 -12.11
  221.0965 C16H13O- 1 221.0972 -2.97
  222.0697 C15H10O2- 1 222.0686 4.62
  223.0755 C15H11O2- 1 223.0765 -4.45
  224.0775 C14[13]CH11O2- 1 224.0793 -7.98
  248.0827 C17H12O2- 1 248.0843 -6.48
  249.0517 C16H9O3- 1 249.0557 -15.96
  250.0634 C16H10O3- 1 250.0635 -0.38
  251.0658 C15[13]CH10O3- 1 251.0663 -2.05
  252.0705 C14[13]C2H10O3- 1 252.0697 3.17
  263.1103 C18H15O2- 1 263.1078 9.54
  289.0851 C19H13O3- 1 289.087 -6.69
  307.0952 C19H15O4- 1 307.0976 -7.69
  308.0997 C18[13]CH15O4- 1 308.1004 -2.13
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0337 22616 283
  58.0365 960 12
  83.012 1224 15
  117.0345 9236 115
  118.0376 676 8
  130.0442 688 8
  133.0663 772 9
  157.0666 808 10
  161.0252 62368 781
  162.028 5816 72
  187.075 440 5
  195.0815 516 6
  206.073 3336 41
  207.0742 564 7
  219.08 580 7
  221.0581 544 6
  221.0965 732 9
  222.0697 828 10
  223.0755 2872 35
  224.0775 520 6
  248.0827 400 5
  249.0517 420 5
  250.0634 79720 999
  251.0658 13552 169
  252.0705 840 10
  263.1103 556 6
  289.0851 444 5
  307.0952 14156 177
  308.0997 3300 41
//