ACCESSION: MSBNK-BAFG-CSL23111018770
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ug0-9300000000-7658c5a224347bd5e06b
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  35.9997 1 33
  37.0073 5.7 190
  38.0156 6.1 203
  39.0231 29.9 999
  41.0018 0.6 20
  43.0179 8.3 277
  49.0072 0.7 23
  50.0149 8.4 280
  51.0229 24 801
  53.0026 2.9 96
  61.0065 1.5 50
  62.0144 1.7 56
  63.0228 3.2 106
  65.0384 16 534
  68.9963 2.3 76
  73.0058 0.7 23
  74.0141 5.7 190
  75.0225 5.9 197
  76.0294 2.3 76
  77.0379 19.4 648
  78.0458 0.7 23
  86.0117 0.5 16
  87.0227 0.7 23
  89.038 3.1 103
  91.0541 0.8 26
  93.0332 0.8 26
  95.0505 0.4 13
  98.0146 1 33
  99.0229 0.7 23
  100.0278 0.7 23
  101.0397 0.8 26
  102.0459 3 100
  103.0531 0.9 30
  113.0373 0.6 20
  115.0536 2.7 90
  122.0147 0.5 16
  125.0382 0.9 30
  126.0456 2.6 86
  127.0537 1.6 53
  128.0612 1.5 50
  139.0529 1.9 63
  149.0372 1 33
  150.0451 8 267
  151.0536 6.3 210
  152.0616 3.3 110
  163.0532 3.9 130
  164.0607 2.4 80
  165.0704 3.8 126
  174.0432 1.5 50
  175.0542 1.7 56
  176.0615 5.4 180
  179.0606 0.7 23
  187.0581 0.4 13
//