ACCESSION: MSBNK-BAFG-CSL23111018759
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udr-9100000000-0849a3cd8ae42a79ebc8
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  35.9986 1.4 74
  37.0075 6.6 350
  38.0151 6.4 340
  39.0228 18.8 999
  41.0025 0.6 31
  43.0177 3.6 191
  49.0064 1.5 79
  50.0149 11.3 600
  51.0227 17.1 908
  53.0021 2.5 132
  61.0078 1.4 74
  62.0153 3.1 164
  63.0226 3.5 185
  65.0389 2.6 138
  68.9987 0.5 26
  73.0073 1.4 74
  74.0146 9.3 494
  75.023 3.5 185
  76.0325 1.1 58
  77.0385 4.4 233
  78.0454 0.4 21
  85.0053 0.9 47
  86.0147 1 53
  87.0227 1.1 58
  89.0384 1.1 58
  98.0129 2.7 143
  99.0218 1.1 58
  102.0459 1.2 63
  110.0129 0.7 37
  113.0413 1 53
  115.0539 0.6 31
  122.0132 1.1 58
  125.0378 0.5 26
  126.0467 1.3 69
  139.0525 0.7 37
  149.0372 0.6 31
  150.0458 4.3 228
  151.0555 1.1 58
  161.0362 0.9 47
  162.0435 0.6 31
  163.0534 1.9 100
  174.0454 1.2 63
  175.0552 0.5 26
  176.0598 0.5 26
//