Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU281104 contains the MS2 mass spectrum of Fluorometholone with the InChIkey FAOZLTXFLGPHNG-KNAQIMQKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
SMILES [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
InChI Key FAOZLTXFLGPHNG-KNAQIMQKSA-N
Molecular Formula C22H29FO4
Exact Mass 376.205 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-AU281104
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
Related Molecule
  • (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-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
    DB00324 drugbank
    CHEBI:31625 chebi
    CHEMBL1200600 chembl
    5051 surechembl
    9878 pubchem
    SV0CSG527L fdasrs
    PD010100 probes_and_drugs
    JUYZOS CCDC
    HMDB0014469 hmdb
    Molport-003-941-413 molport
    1208 drugcentral
    50103631 bindingdb
    The data in this table is sourced from UniChem at EBI.