Dataset

Spironolactone; LC-ESI-Q; MS; POS; 75 V

This MassBank record with Accession MSBNK-Waters-WA000350 contains the MS 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 C(C23[H])(SC(C)=O)CC(C(C2([H])CCC(C(C5)(OC(=O)C5)4)(C3([H])CC4)C)(C)1)=CC(=O)CC1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000350
Version
Author
Maintainer
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MetadataPublished 2016-01-19
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
    50228080 BindingDB
    ATPRCL CCDC
    SPIRONOLACTONE DailyMed
    J4.474A Nikkaji
    CAROSPIR rxnorm
    ALDACTONE rxnorm
    SPIRONOLACTONE rxnorm
    SC-9420 clinicaltrials
    SPIRONOLACTONE clinicaltrials
    2875 Guide to Pharmacology
    2475 DrugCentral
    ALDACTONE clinicaltrials
    HY-B0561 MedChemExpress
    DTXSID6034186 EPA CompTox Dashboard
    CHEMBL1393 ChEMBL
    9241 ChEBI
    SAM002264648 NIH Clinical Collection
    SNL PDBe
    C07310 KEGG Ligand
    DB00421 DrugBank
    22395181 PubChem: Drugs of the Future
    HMDB0014565 Human Metabolome Database
    spironolactone DailyMed
    PA451483 PharmGKB
    ZINC000003861599 ZINC
    CB9743463 ChemicalBook
    MCULE-4394091100 Mcule
    5833 PubChem
    SCHEMBL20939 SureChEMBL
    14855731 PubChem: Thomson Pharma
    14782265 PubChem: Thomson Pharma
    LSM-4018 LINCS
    PD002860 ProbesDrugs
    496916-40-6 ACToR
    27O7W4T232 FDA SRS
    spironolactone Selleck
    29702936 eMolecules
    31590111 eMolecules
    594297 eMolecules
    The data in this table is sourced from UniChem at EBI.