Dataset

Captopril; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300916 contains the MS2 mass spectrum of Captopril with the InChIkey FAKRSMQSSFJEIM-RQJHMYQMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
InChI Key FAKRSMQSSFJEIM-RQJHMYQMSA-N
Molecular Formula C9H15NO3S
Exact Mass 217.288 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300916
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000000057001 ZINC
    MCPRPL CCDC
    CAPTOPRIL DailyMed
    21642 BindingDB
    DTXSID1037197 EPA CompTox Dashboard
    CAPTOPRIL rxnorm
    CAPTOPRIL clinicaltrials
    CAPOTEN clinicaltrials
    J3.203D Nikkaji
    5158 Guide to Pharmacology
    484 DrugCentral
    HY-B0368 MedChemExpress
    3380 ChEBI
    SAM002564201 NIH Clinical Collection
    X8Z PDBe
    12013747 PubChem: Drugs of the Future
    DB01197 DrugBank
    CHEMBL1560 ChEMBL
    14797867 PubChem: Thomson Pharma
    15195876 PubChem: Thomson Pharma
    44093 PubChem
    PD001635 ProbesDrugs
    captopril Atlas
    captopril-capoten Selleck
    LSM-5648 LINCS
    62571-86-2 ACToR
    SCHEMBL4 SureChEMBL
    PA448780 PharmGKB
    9G64RSX1XD FDA SRS
    489049 eMolecules
    469 Brenda
    15116 Brenda
    HMDB0015328 Human Metabolome Database
    CB6206769 ChemicalBook
    captopril DailyMed
    MCULE-1716939647 Mcule
    The data in this table is sourced from UniChem at EBI.