Dataset

Captopril; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA001956 contains the MS 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 SCC(C)C(=O)N(C1)C(CC1)C(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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001956
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
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
    1223466 bindingdb
    1223467 bindingdb
    200649 bindingdb
    39102 bindingdb
    39131 bindingdb
    39160 bindingdb
    50001322 bindingdb
    50001329 bindingdb
    50001570 bindingdb
    50003248 bindingdb
    50007951 bindingdb
    50029084 bindingdb
    50029134 bindingdb
    50029365 bindingdb
    50029449 bindingdb
    50029459 bindingdb
    50029534 bindingdb
    50031696 bindingdb
    50031728 bindingdb
    50032915 bindingdb
    50082851 bindingdb
    50346717 bindingdb
    50426177 bindingdb
    50426178 bindingdb
    50426208 bindingdb
    50431984 bindingdb
    50431990 bindingdb
    50489218 bindingdb
    50489224 bindingdb
    50489226 bindingdb
    50489227 bindingdb
    50523044 bindingdb
    50523047 bindingdb
    50523052 bindingdb
    50523053 bindingdb
    50523060 bindingdb
    50561720 bindingdb
    50561727 bindingdb
    50598804 bindingdb
    50599116 bindingdb
    50605647 bindingdb
    50606137 bindingdb
    50635479 bindingdb
    50671595 bindingdb
    50722916 bindingdb
    50723443 bindingdb
    50724131 bindingdb
    50724156 bindingdb
    50724936 bindingdb
    50741906 bindingdb
    50743562 bindingdb
    50744364 bindingdb
    50744389 bindingdb
    50745405 bindingdb
    50745428 bindingdb
    50745941 bindingdb
    50746450 bindingdb
    50746640 bindingdb
    50747240 bindingdb
    50749070 bindingdb
    50753104 bindingdb
    50766791 bindingdb
    50772908 bindingdb
    50773633 bindingdb
    50774553 bindingdb
    50776569 bindingdb
    50776764 bindingdb
    50799332 bindingdb
    50833594 bindingdb
    50833736 bindingdb
    50885102 bindingdb
    50909852 bindingdb
    50909864 bindingdb
    50977243 bindingdb
    50991899 bindingdb
    50995200 bindingdb
    51006105 bindingdb
    51011060 bindingdb
    51026429 bindingdb
    51029284 bindingdb
    51029286 bindingdb
    51029288 bindingdb
    51029303 bindingdb
    51126732 bindingdb
    51161856 bindingdb
    51161857 bindingdb
    51161858 bindingdb
    51201293 bindingdb
    51201299 bindingdb
    51201300 bindingdb
    51270504 bindingdb
    51493988 bindingdb
    51508742 bindingdb
    51508760 bindingdb
    51527194 bindingdb
    51540540 bindingdb
    51556384 bindingdb
    51562725 bindingdb
    Molport-001-794-639 molport
    484 drugcentral
    The data in this table is sourced from UniChem at EBI.