ACCESSION: MSBNK-BAFG-CSL23111018771
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udr-9200000000-c4fe9322dc7c45e93b4b
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  35.9992 0.9 37
  37.0068 5.9 243
  38.015 5.8 239
  39.0229 24.2 999
  41.0018 0.5 20
  43.0182 6.2 255
  49.0065 0.9 37
  50.0149 8 330
  51.0229 20.9 862
  53.0019 2.5 103
  61.0069 1.2 49
  62.0155 1.9 78
  63.0219 3.5 144
  65.0384 9.9 408
  68.9966 1.4 57
  73.0067 1.1 45
  74.0147 6.7 276
  75.0226 5 206
  76.0308 2.2 90
  77.0381 11.3 466
  78.0458 0.7 28
  85.0071 0.5 20
  86.0151 1 41
  87.0207 1.2 49
  89.0377 1.8 74
  98.0145 1.3 53
  99.0214 1.1 45
  100.0288 0.6 24
  101.0377 0.5 20
  102.0447 2.3 94
  110.0159 0.5 20
  113.04 0.7 28
  115.0537 2.1 86
  122.0147 0.4 16
  125.0362 0.8 33
  126.045 1.8 74
  127.0532 0.7 28
  128.0604 0.8 33
  137.0383 0.5 20
  139.0527 1.8 74
  149.0373 1.7 70
  150.0443 8 330
  151.0534 3.7 152
  152.0613 1.4 57
  162.0463 0.6 24
  163.0537 2.9 119
  164.0612 1.2 49
  165.0668 1.6 66
  174.0456 1.8 74
  175.0536 0.8 33
  176.0616 2.4 99
//