ACCESSION: MSBNK-BAFG-CSL23111018758
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0w90-1940000000-445c0625a3bf1caa709b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0177 27.5 108
  65.0381 8 31
  68.9963 2.7 10
  77.0383 20.3 79
  91.053 10.5 41
  93.0329 10.5 41
  95.0487 4.4 17
  103.0534 9.8 38
  121.0279 105.1 413
  128.0601 4.7 18
  129.0334 2.7 10
  129.0681 14.9 58
  131.0481 17.8 69
  145.0269 2.6 10
  147.0793 23 90
  152.061 4.5 17
  153.0686 5.4 21
  155.085 53.6 210
  157.0279 7.3 28
  163.0384 217.6 855
  165.0687 12.8 50
  167.0842 19.5 76
  171.0797 3.2 12
  173.0226 106.8 419
  177.0683 4.1 16
  178.0762 15.3 60
  179.0857 5.9 23
  183.0801 48.9 192
  189.0527 4.6 18
  191.0338 4 15
  195.079 5.3 20
  205.0642 15 58
  223.0745 36.5 143
  233.0583 17.9 70
  249.0569 4.4 17
  251.0699 254.1 999
//