ACCESSION: MSBNK-Athens_Univ-AU241501
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.351 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$FOCUSED_ION: BASE_PEAK 309.1121
MS$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$SPLASH: splash10-0bt9-0309000000-4d74fc05f9c1a2f4dadc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0794 C10H11O+ 1 147.0804 -7.11
  163.038 C9H7O3+ 1 163.039 -6.18
  164.0412 C8[13]CH7O3+ 1 164.0429 -10.28
  251.0699 C16H11O3+ 1 251.0703 -1.55
  252.0728 C15[13]CH11O3+ 1 252.0742 -5.42
  291.1002 C19H15O3+ 1 291.1016 -4.75
  309.1124 C19H17O4+ 1 309.1121 0.76
  310.1157 C18[13]CH17O4+ 1 310.116 -0.98
  311.1175 C17[13]C2H17O4+ 1 311.1194 -5.94
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  147.0794 74128 34
  163.038 771072 360
  164.0412 49672 23
  251.0699 221272 103
  252.0728 33456 15
  291.1002 12288 5
  309.1124 2137628 999
  310.1157 359236 167
  311.1175 27432 12
//