ACCESSION: MSBNK-UFZ-UF404201
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0w29-0960000000-9fa099190280529cd891
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -1.97
  91.0542 C7H7+ 1 91.0542 -0.29
  95.0492 C6H7O+ 1 95.0491 0.1
  103.054 C8H7+ 1 103.0542 -1.99
  105.0698 C8H9+ 1 105.0699 -1
  121.0283 C7H5O2+ 1 121.0284 -0.48
  129.0699 C10H9+ 1 129.0699 -0.2
  131.0491 C9H7O+ 1 131.0491 -0.53
  147.0804 C10H11O+ 1 147.0804 -0.25
  155.0855 C12H11+ 1 155.0855 0.07
  157.0284 C10H5O2+ 1 157.0284 0
  163.039 C9H7O3+ 1 163.039 0.03
  165.0695 C13H9+ 1 165.0699 -2.13
  167.0855 C13H11+ 1 167.0855 0.03
  173.0233 C10H5O3+ 1 173.0233 0.02
  175.0391 C10H7O3+ 1 175.039 0.48
  178.0775 C14H10+ 1 178.0777 -1.4
  179.0855 C14H11+ 1 179.0855 -0.31
  183.0804 C13H11O+ 1 183.0804 -0.45
  189.0548 C11H9O3+ 1 189.0546 0.7
  191.0339 C10H7O4+ 1 191.0339 -0.04
  193.0761 C13H9N2+ 1 193.076 0.15
  195.0804 C14H11O+ 1 195.0804 0.03
  205.065 C15H9O+ 1 205.0648 1.18
  207.0807 C15H11O+ 1 207.0804 1.36
  223.0753 C15H11O2+ 1 223.0754 -0.11
  233.0597 C16H9O2+ 1 233.0597 -0.07
  249.0542 C16H9O3+ 1 249.0546 -1.65
  251.0702 C16H11O3+ 1 251.0703 -0.19
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  77.0384 6415.3 5
  91.0542 10410.1 8
  95.0492 6720.2 5
  103.054 6251.5 5
  105.0698 3949.7 3
  121.0283 123268.6 101
  129.0699 47302.9 39
  131.0491 62394.2 51
  147.0804 123823 102
  155.0855 76819.7 63
  157.0284 19105.8 15
  163.039 870565.3 719
  165.0695 7986.3 6
  167.0855 23093.8 19
  173.0233 164106.3 135
  175.0391 9566.9 7
  178.0775 9133.5 7
  179.0855 15746 13
  183.0804 204963.4 169
  189.0548 21408.2 17
  191.0339 177712.7 146
  193.0761 3044.1 2
  195.0804 19310.3 15
  205.065 21491.3 17
  207.0807 6384.5 5
  223.0753 117895.7 97
  233.0597 40240.6 33
  249.0542 6011 4
  251.0702 1209423 999
//