Dataset

Clopidogrel; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU228405 contains the MS2 mass spectrum of Clopidogrel with the InChIkey GKTWGGQPFAXNFI-HNNXBMFYSA-N.

Chemical Information

molecular Image
InChI 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/t15-/m0/s1
SMILES COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2
InChI Key GKTWGGQPFAXNFI-HNNXBMFYSA-N
Molecular Formula C16H16ClNO2S
Exact Mass 321.059 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU228405
Version
Author
Maintainer
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MetadataPublished 2018-12-19
Related Molecule
  • methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    clopidogrel DailyMed
    161060 Brenda
    HMDB0005011 Human Metabolome Database
    SCHEMBL4769 SureChEMBL
    MCULE-9061369538 Mcule
    60606 PubChem
    14899359 PubChem: Thomson Pharma
    PD003042 ProbesDrugs
    A74586SNO7 FDA SRS
    14923888 PubChem: Thomson Pharma
    113665-84-2 ACToR
    PA449053 PharmGKB
    LSM-5415 LINCS
    2735330 eMolecules
    DB00758 DrugBank
    CHEMBL1771 ChEMBL
    37941 ChEBI
    SAM002589956 NIH Clinical Collection
    CGE PDBe
    CLOPIDOGREL SULFATE clinicaltrials
    R 130964 clinicaltrials
    R-130964 clinicaltrials
    SR-25990 clinicaltrials
    SR-25990C clinicaltrials
    SR 25990 clinicaltrials
    SR 25990C clinicaltrials
    HY-15283 MedChemExpress
    DTXSID6022848 EPA CompTox Dashboard
    708 DrugCentral
    7150 Guide to Pharmacology
    J691.232J Nikkaji
    50318910 BindingDB
    50397662 BindingDB
    CLOPIDOGREL DailyMed
    PLAVIX rxnorm
    CLOPIDOGREL rxnorm
    CLOPIDOGREL BISULFATE rxnorm
    PIDOGREL clinicaltrials
    PLAVIX clinicaltrials
    CLOPIDOGREL clinicaltrials
    CLOPIDOGREL BISULFATE clinicaltrials
    CLOPIDOGREL HYDROGEN SULFATE clinicaltrials
    ZINC000034781704 ZINC
    The data in this table is sourced from UniChem at EBI.