ACCESSION: MSBNK-BAFG-CSL23111018768
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00di-1910000000-4b60260c33bd5287f1fb
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.018 39.5 179
  65.0381 16.7 76
  68.997 6.7 30
  77.0381 47.4 215
  89.0381 2.8 12
  91.0538 21.1 96
  93.033 25.4 115
  95.0484 7.9 35
  102.0451 2.3 10
  103.0534 26.7 121
  105.0343 2.9 13
  115.0541 3 13
  119.0477 3.7 16
  121.0283 219.4 999
  128.0624 8.3 37
  129.0332 7.4 33
  129.0692 18.8 85
  131.0483 21.9 99
  145.0274 4.9 22
  147.0797 5.8 26
  152.0618 10.5 47
  153.0691 12.3 56
  154.0763 4.3 19
  155.0851 90.3 411
  157.0286 11 50
  163.0386 141.2 642
  165.0693 24.5 111
  166.0768 3.7 16
  167.085 33 150
  173.0227 105.1 478
  176.0632 4.5 20
  177.0701 7.3 33
  178.0772 32.1 146
  179.0857 5.3 24
  181.0644 2.8 12
  183.0794 37.8 172
  189.0517 2.6 11
  191.0343 3 13
  195.0804 5.7 25
  205.0645 24 109
  223.0752 43.7 198
  233.0598 19.3 87
  249.0531 5.3 24
  251.0698 45.5 207
//