ACCESSION: MSBNK-Athens_Univ-AU241503
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.366 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$FOCUSED_ION: BASE_PEAK 309.1118
MS$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$SPLASH: splash10-0udi-0690000000-ae5ac15c916a9271bb95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0274 C7H5O2+ 1 121.0284 -7.9
  129.0683 C10H9+ 1 129.0699 -11.99
  131.048 C9H7O+ 1 131.0491 -8.74
  147.0791 C10H11O+ 1 147.0804 -8.8
  155.084 C12H11+ 1 155.0855 -10.11
  163.0377 C9H7O3+ 1 163.039 -7.67
  164.0409 C8[13]CH7O3+ 1 164.0429 -11.92
  167.0837 C13H11+ 1 167.0855 -10.87
  171.0789 C12H11O+ 1 171.0804 -8.82
  173.0218 C10H5O3+ 1 173.0233 -8.64
  179.0839 C14H11+ 1 179.0855 -8.84
  183.0791 C13H11O+ 1 183.0804 -7.25
  184.0823 C12[13]CH11O+ 1 184.0843 -10.87
  189.0528 C11H9O3+ 1 189.0546 -9.58
  191.0326 C10H7O4+ 1 191.0339 -6.56
  192.0356 C9[13]CH7O4+ 1 192.0378 -11.36
  205.0634 C15H9O+ 1 205.0648 -6.64
  223.0738 C15H11O2+ 1 223.0754 -6.83
  224.0767 C14[13]CH11O2+ 1 224.0793 -11.52
  233.0588 C16H9O2+ 1 233.0597 -3.92
  251.0695 C16H11O3+ 1 251.0703 -2.97
  252.0727 C15[13]CH11O3+ 1 252.0742 -5.98
  253.0752 C14[13]C2H11O3+ 1 253.0775 -9.11
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  121.0274 38000 24
  129.0683 22376 14
  131.048 20568 13
  147.0791 65800 42
  155.084 31260 20
  163.0377 837260 538
  164.0409 55208 35
  167.0837 8764 5
  171.0789 10740 6
  173.0218 45252 29
  179.0839 8020 5
  183.0791 91032 58
  184.0823 10800 6
  189.0528 12036 7
  191.0326 124724 80
  192.0356 13532 8
  205.0634 10488 6
  223.0738 43656 28
  224.0767 8340 5
  233.0588 15884 10
  251.0695 1553448 999
  252.0727 190072 122
  253.0752 15624 10
//