Dataset

Captopril; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU272101 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 217.077 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-AU272101
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MetadataPublished 2019-05-30
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
    DB01197 drugbank
    CHEBI:3380 chebi
    X8Z rcsb_pdb
    CHEMBL1560 chembl
    4 surechembl
    44093 pubchem
    9G64RSX1XD fdasrs
    PD001635 probes_and_drugs
    MCPRPL CCDC
    15116 brenda
    178733 brenda
    469 brenda
    HMDB0015328 hmdb
    Molport-001-794-639 molport
    484 drugcentral
    21642 bindingdb
    The data in this table is sourced from UniChem at EBI.