ACCESSION: MSBNK-UFZ-WANA028213D9F1PH
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 308.104858992
CH$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 C01541
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.283 min

MS$FOCUSED_ION: BASE_PEAK 309.1131
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23997154
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 3.11.2

PK$SPLASH: splash10-0w29-0960000000-ac2a69043d8f29009480
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9968 C3HO2+ 1 68.9971 -4.48
  91.0542 C7H7+ 1 91.0542 -0.39
  105.07 C8H9+ 1 105.0699 1.61
  121.0284 C7H5O2+ 1 121.0284 0.26
  129.07 C10H9+ 1 129.0699 0.61
  131.0492 C9H7O+ 1 131.0491 0.56
  147.0805 C10H11O+ 1 147.0804 0.44
  155.0857 C12H11+ 1 155.0855 0.8
  157.0285 C10H5O2+ 1 157.0284 0.59
  163.039 C9H7O3+ 1 163.039 0.31
  165.07 C13H9+ 1 165.0699 0.87
  167.0856 C13H11+ 1 167.0855 0.67
  171.0805 C12H11O+ 1 171.0804 0.1
  173.0234 C10H5O3+ 1 173.0233 0.21
  175.0389 C10H7O3+ 1 175.039 -0.48
  178.078 C14H10+ 1 178.0777 1.79
  179.0855 C14H11+ 1 179.0855 -0.17
  183.0805 C13H11O+ 1 183.0804 0.42
  189.0547 C11H9O3+ 1 189.0546 0.16
  191.034 C10H7O4+ 1 191.0339 0.39
  195.0805 C14H11O+ 1 195.0804 0.36
  205.0648 C15H9O+ 1 205.0648 0.15
  207.0804 C15H11O+ 1 207.0804 -0.04
  223.0755 C15H11O2+ 1 223.0754 0.56
  233.0599 C16H9O2+ 1 233.0597 0.67
  251.0704 C16H11O3+ 1 251.0703 0.61
  291.1017 C19H15O3+ 1 291.1016 0.58
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  68.9968 2013.1 1
  91.0542 10802.8 9
  105.07 3344.1 3
  121.0284 41280.2 37
  129.07 29232.9 26
  131.0492 30198.9 27
  147.0805 189722.9 174
  155.0857 16238.7 14
  157.0285 7615.6 6
  163.039 903153.1 829
  165.07 1884.9 1
  167.0856 7227.8 6
  171.0805 17272.9 15
  173.0234 67561.4 62
  175.0389 11223.3 10
  178.078 2500.3 2
  179.0855 6259.9 5
  183.0805 100024.6 91
  189.0547 16405.6 15
  191.034 84923.7 78
  195.0805 7922.5 7
  205.0648 7008.1 6
  207.0804 2625.1 2
  223.0755 40920.7 37
  233.0599 12297 11
  251.0704 1087234.2 999
  291.1017 4326.6 3
//