ACCESSION: MSBNK-BAFG-CSL23111018763
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0v09-9400000000-08879b6d9a3bdce6d39b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  35.9993 0.7 20
  37.0071 4.5 133
  38.0151 4.2 124
  39.0232 31.2 927
  41.0022 0.4 11
  43.0177 11 327
  49.0085 0.6 17
  50.0148 5.2 154
  51.0225 21.2 630
  53.0027 2.3 68
  61.0058 0.7 20
  62.0143 1.1 32
  63.0226 2.9 86
  65.0384 31.1 924
  68.9965 3.2 95
  73.0064 0.7 20
  74.0149 4.7 139
  75.0222 6.3 187
  76.0296 2 59
  77.0382 33.6 999
  78.0466 0.7 20
  86.0148 0.4 11
  87.0233 0.5 14
  89.0379 3 89
  91.0535 1.2 35
  93.0329 2.2 65
  98.0146 1.3 38
  99.0229 0.7 20
  101.0383 1.4 41
  102.0464 3.8 112
  103.0533 1 29
  105.045 0.5 14
  113.0392 0.8 23
  115.053 3.4 101
  121.0288 2.2 65
  122.0165 0.6 17
  125.0384 0.9 26
  126.0457 2.9 86
  127.0516 1.3 38
  128.0607 4.5 133
  129.0334 0.9 26
  139.0537 1.6 47
  149.0375 0.6 17
  150.0458 10 297
  151.0527 7.9 234
  152.0607 7 208
  155.0573 0.5 14
  162.0452 0.5 14
  163.0553 3.1 92
  164.0614 2.7 80
  165.0689 6.8 202
  174.045 1 29
  175.0525 1.8 53
  176.061 10.1 300
  177.0714 0.9 26
  179.0607 0.8 23
//