ACCESSION: MSBNK-BAFG-CSL23111018772
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Warfarin
CH$COMPOUND_CLASS: Pesticide
CH$FORMULA: C₁₉H₁₆O₄
CH$EXACT_MASS: 308.1049
CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
CH$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: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.631 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 309.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01di-9700000000-e2b29737ae837f17e964
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  37.0074 1.7 22
  38.0148 1.4 18
  39.0231 13 172
  43.0183 17.7 235
  50.0142 2 26
  51.0227 12.5 166
  53.0021 1.5 19
  63.023 1.4 18
  65.0387 75.1 999
  68.9966 7.1 94
  74.0138 1 13
  75.0221 4.9 65
  76.0305 0.8 10
  77.0385 62.2 827
  79.0535 1.8 23
  89.0378 4.7 62
  91.0541 7 93
  93.0331 21 279
  95.0491 1.6 21
  101.0381 3.3 43
  102.0452 6.1 81
  103.0537 14.6 194
  105.0436 1.6 21
  115.0537 5.2 69
  121.0286 49.8 662
  126.0451 0.9 11
  127.0529 4.3 57
  128.0623 11.4 151
  129.0319 4.4 58
  129.0699 1.7 22
  131.0461 1 13
  139.0542 1.4 18
  141.0692 1.1 14
  150.0445 3 39
  151.0541 9.2 122
  152.0616 25.2 335
  153.0687 3.2 42
  154.0782 1.8 23
  155.0819 1.2 15
  164.0624 2.8 37
  165.0684 19.2 255
  166.0797 1 13
  167.0838 1 13
  173.022 1 13
  175.0568 0.9 11
  176.061 18.2 242
  177.0687 5.4 71
  178.0762 12 159
  205.0645 4.1 54
//