ACCESSION: MSBNK-BAFG-CSL23111018761
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00di-3900000000-20478bc404767cb0a274
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  39.0229 2.7 14
  43.0179 29.1 155
  51.0228 3.4 18
  65.0385 41.5 222
  68.9968 8.9 47
  77.0382 68.8 368
  79.0534 2.9 15
  89.0374 4.1 21
  91.0539 16.5 88
  93.0327 37.1 198
  95.0485 7.8 41
  101.0386 3.2 17
  102.0459 3.3 17
  103.0535 32.1 171
  105.0389 4.4 23
  115.0534 4.5 24
  119.0481 2.1 11
  121.0282 186.6 999
  127.0524 3.2 17
  128.0615 10.2 54
  129.0335 8.5 45
  129.0694 8.3 44
  131.0487 8 42
  145.0286 3.8 20
  151.0538 4.7 25
  152.0612 20.6 110
  153.0689 11.1 59
  154.0771 6.5 34
  155.0848 34 182
  157.0279 4.4 23
  163.0389 35.4 189
  165.0689 25.3 135
  166.076 3.1 16
  167.0849 13.4 71
  173.0232 26.4 141
  176.0607 9 48
  177.0682 7.5 40
  178.0776 32.4 173
  183.0791 5 26
  205.0626 12.6 67
  223.0733 8.9 47
  233.0596 3.8 20
  249.0529 2.5 13
  251.0696 2.3 12
//