ACCESSION: MSBNK-BAFG-CSL23111018767
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-016r-9600000000-bbd20f832cab433b8345
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0069 2.9 38
  38.0149 2 26
  39.023 19.8 264
  43.0179 17.7 236
  50.0154 2.9 38
  51.0229 19.6 261
  53.0021 1.8 24
  63.0228 1.6 21
  65.0384 74.8 999
  68.9969 5.1 68
  74.0145 1.4 18
  75.0218 6.3 84
  76.0299 1.1 14
  77.0382 68 908
  79.0532 1.3 17
  89.0379 4.3 57
  91.0518 4.1 54
  93.0333 13.9 185
  95.0483 0.8 10
  101.0377 3 40
  102.0456 6.1 81
  103.0533 10.6 141
  105.0436 2.4 32
  115.0527 5.1 68
  121.0276 29.8 397
  126.0458 1.6 21
  127.0545 4.3 57
  128.0619 9.4 125
  129.0368 3.3 44
  129.0727 0.9 12
  131.0489 0.9 12
  139.0531 1.9 25
  141.0686 1.3 17
  150.0455 5.2 69
  151.0536 13.2 176
  152.0619 23.7 316
  153.0707 2.2 29
  163.0523 1.6 21
  164.0615 2.7 36
  165.0687 20.6 275
  166.0766 0.8 10
  175.0524 1.2 16
  176.0622 16.5 220
  177.0686 4.7 62
  178.0772 6.1 81
  205.0631 1.3 17
//