Dataset

Cortisone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA00756 contains the MS2 mass spectrum of Cortisone with the InChIkey MFYSYFVPBJMHGN-BDQMTFAOSA-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 C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO
InChI Key MFYSYFVPBJMHGN-BDQMTFAOSA-N
Molecular Formula C21H28O5
Exact Mass 360.454 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-RIKEN_NPDepo-NGA00756
Version
Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (10R,13S,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
    SCHEMBL10089738 SureChEMBL
    PD000442 ProbesDrugs
    LSM-6476 LINCS
    6708812 PubChem
    The data in this table is sourced from UniChem at EBI.