Dataset

Aldosterone; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU281906 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 [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=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-Athens_Univ-AU281906
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MetadataPublished 2019-05-31
Related Molecule
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    • 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.