ACCESSION: MSBNK-BAFG-CSL23111018760
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udr-9200000000-2d25bf17ae067caf0e3d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  35.9994 1.3 58
  37.0072 6.1 274
  38.0151 5.6 251
  39.023 22.2 999
  41.0022 0.6 27
  43.0177 5.3 238
  49.0077 0.9 40
  50.0148 9.1 409
  51.0227 19.4 873
  53.002 2.8 125
  61.006 1.2 54
  62.0143 1.7 76
  63.0226 3.7 166
  65.0378 4.8 216
  68.9961 0.9 40
  73.0072 0.8 36
  74.0146 8.1 364
  75.0223 3.7 166
  76.0309 1.4 62
  77.0381 7.8 351
  78.0466 0.6 27
  85.0084 0.5 22
  86.0142 0.8 36
  87.0213 0.8 36
  89.0384 1.2 54
  98.0142 2.5 112
  99.0232 0.5 22
  101.039 0.5 22
  102.0453 1.2 54
  113.0358 0.5 22
  115.0543 1 45
  122.0141 0.6 27
  125.0367 0.9 40
  126.046 1.7 76
  127.0587 0.5 22
  128.0625 0.9 40
  137.0359 0.4 18
  139.0533 1 45
  149.0389 0.9 40
  150.0447 6 270
  151.0538 2 90
  152.063 0.7 31
  161.0379 0.6 27
  162.0438 0.4 18
  163.0537 2.1 94
  164.0601 0.9 40
  165.0695 0.5 22
  174.044 1.7 76
  175.0552 0.6 27
  176.059 1.2 54
  187.0576 0.7 31
//