Dataset

Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU203210 contains the MS2 mass spectrum of Betamethasone 21-Acetate with the InChIkey AKUJBENLRBOFTD-QZIXMDIESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
SMILES C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
InChI Key AKUJBENLRBOFTD-QZIXMDIESA-N
Molecular Formula C24H31FO6
Exact Mass 434.210 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-AU203210
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MetadataPublished 2016-02-26
Related Molecule
  • [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:31275 chebi
    CHEMBL1200538 chembl
    7592 surechembl
    443967 pubchem
    TI05AO53L7 fdasrs
    PD071667 probes_and_drugs
    Molport-003-940-518 molport
    349 drugcentral
    The data in this table is sourced from UniChem at EBI.