Dataset

Spironolactone; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA290208 contains the MS2 mass spectrum of Spironolactone with the InChIkey LXMSZDCAJNLERA-ZHYRCANASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
SMILES O=C5O[C@@]4([C@@]3([C@H]([C@@H]2[C@H](SC(=O)C)C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)CC4)C)CC5
InChI Key LXMSZDCAJNLERA-ZHYRCANASA-N
Molecular Formula C24H32O4S
Exact Mass 416.202 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-Eawag-EA290208
Version
Author
Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00421 drugbank
    CHEBI:9241 chebi
    SNL rcsb_pdb
    CHEMBL1393 chembl
    20939 surechembl
    5833 pubchem
    27O7W4T232 fdasrs
    PD002860 probes_and_drugs
    ATPRCL CCDC
    HMDB0014565 hmdb
    Molport-033-355-721 molport
    2475 drugcentral
    50228080 bindingdb
    The data in this table is sourced from UniChem at EBI.