Dataset

6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU283804 contains the MS2 mass spectrum of 6-beta-Hydroxycortisol with the InChIkey GNFTWPCIRXSCQF-UJXAPRPESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
InChI Key GNFTWPCIRXSCQF-UJXAPRPESA-N
Molecular Formula C21H30O6
Exact Mass 378.204 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-AU283804
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
Related Molecule
  • (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL142686 SureChEMBL
    139271 ChEBI
    J37WKJ5Y50 FDA SRS
    ZINC000013118371 ZINC
    139271 Rhea
    LMST02030269 LipidMaps
    6852390 PubChem
    80004394 NMRShiftDB
    31226305 eMolecules
    DTXSID80425873 EPA CompTox Dashboard
    J431.691F Nikkaji
    CHEMBL1389133 ChEMBL
    MTBLC139271 Metabolights
    The data in this table is sourced from UniChem at EBI.