ACCESSION: MSBNK-BAFG-CSL2311106551
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0kai-0900000000-ffc01a742dbf0bd64f18
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  45.0421 7.8 33
  77.0419 10 42
  91.0569 27.7 117
  105.0344 17.9 76
  111.0257 2.8 11
  125.0164 98.9 420
  133.0284 3 12
  138.9957 5.9 25
  148.0514 5.5 23
  152.0274 143.6 610
  154.0427 16.6 70
  155.0271 234.8 999
  183.0217 109.5 465
  184.0533 147.4 627
  212.0486 74.7 317
  262.0455 3.3 14
  322.0677 14.3 60
//