ACCESSION: MSBNK-BAFG-CSL2311106544
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; 150 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$NAME: Clopidogrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₆ClNO₂S
CH$EXACT_MASS: 321.059
CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2
CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
CH$LINK: CAS 90055-48-4
CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 12.465 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663
MS$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$SPLASH: splash10-00b9-9100000000-1fb067a32b9785d951c8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.03 26.9 489
  60.0018 0.6 10
  64.0345 0.8 14
  65.0422 7.4 134
  72.987 8.3 151
  73.0097 3.9 70
  74.0184 36.6 666
  75.0016 0.6 10
  75.0262 54.9 999
  76.0335 3.1 56
  77.0418 15 272
  84.9848 7.4 134
  89.04 25.6 465
  90.0469 5.2 94
  91.0547 4.6 83
  96.9874 0.6 10
  98.9999 4.8 87
  105.0316 0.6 10
  109.0113 0.7 12
  110.9996 31.9 580
  112.0062 1 18
  117.0559 1.3 23
  125.0137 1.3 23
  138.9961 5.6 101
//