Dataset

Dexamethasone; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA261207 contains the MS2 mass spectrum of Dexamethasone with the InChIkey UREBDLICKHMUKA-CXSFZGCWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
InChI Key UREBDLICKHMUKA-CXSFZGCWSA-N
Molecular Formula C22H29FO5
Exact Mass 392.200 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-Eawag-EA261207
Version
Author
Maintainer
Language
MetadataPublished 2014-01-14
Related Molecule
  • (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01234 drugbank
    DEX rcsb_pdb
    CHEMBL384467 chembl
    3774 surechembl
    5743 pubchem
    LMST02030339 lipidmaps
    PD003027 probes_and_drugs
    DEXMET CCDC
    1159 brenda
    147690 brenda
    152027 brenda
    48978 brenda
    48979 brenda
    7S5I7G3JQL fdasrs
    HMDB0015364 hmdb
    Molport-003-846-433 molport
    824 drugcentral
    18207 bindingdb
    The data in this table is sourced from UniChem at EBI.