ACCESSION: MSBNK-BAFG-CSL2311106549
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0209-9200000000-479e34473cdb4b25b9d5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  45.0403 1.1 19
  51.0302 28.2 495
  60.0043 0.8 14
  64.0361 0.9 15
  65.043 11 193
  72.9871 9.5 167
  73.0117 3 52
  74.019 32.1 564
  75.0056 1 17
  75.0267 56.8 999
  75.0625 1.1 19
  75.0743 0.7 12
  76.0343 3.2 56
  77.0419 23.2 408
  84.9864 7.8 137
  89.0407 33.6 590
  90.0482 7.5 131
  91.0555 5.9 103
  91.071 0.6 10
  96.9854 0.8 14
  99.0005 8.6 151
  105.0336 1.2 21
  109.0107 0.6 10
  111.0006 51.5 905
  111.0319 0.6 10
  112.0088 2.1 36
  117.0572 1.2 21
  125.0155 2.9 51
  138.9973 11.2 196
//