Dataset

Cortisone; LC-ESI-Q; MS; POS; 90 V

This MassBank record with Accession MSBNK-Waters-WA000378 contains the MS mass spectrum of Cortisone with the InChIkey MFYSYFVPBJMHGN-ZPOLXVRWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
SMILES OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(=O)3)C(C)(C2)C(=CC(=O)C2)C1
InChI Key MFYSYFVPBJMHGN-ZPOLXVRWSA-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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000378
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1499 ChEMBL
    SAM001246882 NIH Clinical Collection
    16962 ChEBI
    C00762 KEGG Ligand
    13739 BindingDB
    HY-17461 MedChemExpress
    DHPRTO CCDC
    DTXSID5022857 EPA CompTox Dashboard
    LMST02030090 LipidMaps
    5171 Guide to Pharmacology
    J4.139D Nikkaji
    104333 Brenda
    SLM:000485357 SwissLipids
    15292905 PubChem: Thomson Pharma
    222786 PubChem
    UQC PDBe
    60020651 NMRShiftDB
    PD002781 ProbesDrugs
    V27W9254FZ FDA SRS
    LSM-2965 LINCS
    cortsn Recon
    53-06-5 ACToR
    29503844 eMolecules
    CORTISONE clinicaltrials
    493549 eMolecules
    920 Brenda
    DB14681 DrugBank
    MTBLC16962 Metabolights
    90707 Brenda
    74689 Brenda
    ZINC000004083557 ZINC
    CB6413305 ChemicalBook
    16962 Rhea
    HMDB0002802 Human Metabolome Database
    112028 Brenda
    SCHEMBL4888 SureChEMBL
    The data in this table is sourced from UniChem at EBI.