Dataset

Aldosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N100826_B8BB contains the MS2 mass spectrum of Aldosterone with the InChIkey PQSUYGKTWSAVDQ-ZVIOFETBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
SMILES C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O
InChI Key PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Molecular Formula C21H28O5
Exact Mass 360.194 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-Antwerp_Univ-METOX_N100826_B8BB
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MetadataPublished 2022-04-09
Related Molecule
  • (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC27584 Metabolights
    74693 Brenda
    27584 Rhea
    aldosterone DailyMed
    CB8431679 ChemicalBook
    ZINC000003833824 ZINC
    2825 Brenda
    5839 PubChem
    60020696 NMRShiftDB
    PD005950 ProbesDrugs
    aldosterone Atlas
    4964P6T9RB FDA SRS
    85845809 PubChem: Thomson Pharma
    10328-70-8 ACToR
    SCHEMBL1675 SureChEMBL
    14828271 PubChem: Thomson Pharma
    aldstrn Recon
    476175 eMolecules
    ALDOSTERONE DailyMed
    ALDOSTERONE rxnorm
    ALDOSTERONE clinicaltrials
    HY-113313 MedChemExpress
    LSM-42770 LINCS
    HMDB0000037 Human Metabolome Database
    LMST02030026 LipidMaps
    111 DrugCentral
    3452 Guide to Pharmacology
    2872 Guide to Pharmacology
    J4.130K Nikkaji
    DTXSID7022419 EPA CompTox Dashboard
    SLM:000485683 SwissLipids
    19214 BindingDB
    DB04630 DrugBank
    C01780 KEGG Ligand
    CHEMBL273453 ChEMBL
    27584 ChEBI
    AS4 PDBe
    The data in this table is sourced from UniChem at EBI.