ACCESSION: MSBNK-UFZ-UF404202
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4042

CH$NAME: Warfarin
CH$NAME: 4-Cydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆O₄
CH$EXACT_MASS: 308.1049
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.707 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.1163
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0910000000-d7dbaf6e7b34ee85e1f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.68
  91.0542 C7H7+ 1 91.0542 -0.21
  95.0491 C6H7O+ 1 95.0491 -0.31
  103.0542 C8H7+ 1 103.0542 -0.07
  105.0699 C8H9+ 1 105.0699 -0.2
  121.0284 C7H5O2+ 1 121.0284 -0.29
  128.062 C10H8+ 1 128.0621 -0.06
  129.0699 C10H9+ 1 129.0699 -0.08
  131.0491 C9H7O+ 1 131.0491 -0.29
  147.0804 C10H11O+ 1 147.0804 -0.25
  155.0855 C12H11+ 1 155.0855 -0.03
  157.0284 C10H5O2+ 1 157.0284 -0.29
  163.039 C9H7O3+ 1 163.039 0.41
  165.07 C13H9+ 1 165.0699 0.55
  167.0856 C13H11+ 1 167.0855 0.39
  173.0234 C10H5O3+ 1 173.0233 0.63
  175.0389 C10H7O3+ 1 175.039 -0.65
  178.0777 C14H10+ 1 178.0777 0.06
  179.0855 C14H11+ 1 179.0855 -0.05
  183.0805 C13H11O+ 1 183.0804 0.05
  189.0546 C11H9O3+ 1 189.0546 -0.26
  191.034 C10H7O4+ 1 191.0339 0.52
  193.0764 C13H9N2+ 1 193.076 2.04
  195.0806 C14H11O+ 1 195.0804 0.89
  205.0649 C15H9O+ 1 205.0648 0.36
  207.0801 C15H11O+ 1 207.0804 -1.81
  223.0754 C15H11O2+ 1 223.0754 0.23
  233.06 C16H9O2+ 1 233.0597 1.11
  249.0549 C16H9O3+ 1 249.0546 1.11
  251.0703 C16H11O3+ 1 251.0703 0.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77.0385 71732.4 143
  91.0542 37297.9 74
  95.0491 43057.3 86
  103.0542 66697.8 133
  105.0699 3868.3 7
  121.0284 498716.4 999
  128.062 13356 26
  129.0699 32656 65
  131.0491 56151.5 112
  147.0804 12385.2 24
  155.0855 191247.9 383
  157.0284 24886 49
  163.039 268397.7 537
  165.07 34502.8 69
  167.0856 68566.3 137
  173.0234 84189.2 168
  175.0389 2163.3 4
  178.0777 66089.4 132
  179.0855 11153.9 22
  183.0805 58036.9 116
  189.0546 5771 11
  191.034 87507.9 175
  193.0764 5001.3 10
  195.0806 10080.6 20
  205.0649 33482.8 67
  207.0801 2862 5
  223.0754 73702.5 147
  233.06 25881.2 51
  249.0549 9253.5 18
  251.0703 46265.7 92
//