ACCESSION: MSBNK-Athens_Univ-AU241559
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.644 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 307.0972
MS$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$SPLASH: splash10-0w29-0590000000-c554b2257291eabecf6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0345 C8H5O- 1 117.0346 -0.72
  118.0358 C7[13]CH5O- 1 118.0374 -13.45
  130.0417 C9H6O- 1 130.0424 -5.19
  133.0655 C9H9O- 1 133.0659 -3.11
  135.0447 C8H7O2- 1 135.0452 -3.7
  145.0672 C10H9O- 1 145.0659 9.27
  157.0638 C11H9O- 1 157.0659 -13
  161.0241 C9H5O3- 1 161.0244 -2.16
  162.0272 C8[13]CH5O3- 1 162.0272 -0.06
  195.0797 C14H11O- 1 195.0815 -9.65
  205.0662 C15H9O- 1 205.0659 1.49
  206.0733 C15H10O- 1 206.0737 -2.08
  207.0791 C14[13]CH10O- 1 207.0765 12.52
  219.0779 C16H11O- 1 219.0815 -16.48
  221.0586 C15H9O2- 1 221.0608 -9.96
  221.097 C16H13O- 1 221.0972 -0.85
  222.0686 C15H10O2- 1 222.0686 -0.31
  223.0743 C15H11O2- 1 223.0765 -9.79
  224.076 C14[13]CH11O2- 1 224.0793 -14.6
  248.0902 C17H12O2- 1 248.0843 23.95
  250.0633 C16H10O3- 1 250.0635 -1.08
  251.0664 C15[13]CH10O3- 1 251.0663 0.18
  252.0694 C14[13]C2H10O3- 1 252.0697 -1.2
  261.0887 C18H13O2- 1 261.0921 -12.9
  307.0948 C19H15O4- 1 307.0976 -9.1
  308.1042 C18[13]CH15O4- 1 308.1004 12.47
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  117.0345 7560 105
  118.0358 632 8
  130.0417 936 13
  133.0655 796 11
  135.0447 364 5
  145.0672 376 5
  157.0638 1004 13
  161.0241 43520 606
  162.0272 5320 74
  195.0797 660 9
  205.0662 432 6
  206.0733 4408 61
  207.0791 712 9
  219.0779 444 6
  221.0586 860 11
  221.097 684 9
  222.0686 1864 25
  223.0743 3460 48
  224.076 404 5
  248.0902 380 5
  250.0633 71688 999
  251.0664 13528 188
  252.0694 1148 15
  261.0887 804 11
  307.0948 2756 38
  308.1042 672 9
//