Dataset

4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF416503 contains the MS2 mass spectrum of 4-Androstene-3,17-dione with the InChIkey AEMFNILZOJDQLW-QAGGRKNESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
InChI Key AEMFNILZOJDQLW-QAGGRKNESA-N
Molecular Formula C19H26O2
Exact Mass 286.193 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-UFZ-UF416503
Version
Author
Maintainer
Language
MetadataPublished 2017-01-05
Related Molecule
  • (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01536 drugbank
    CHEBI:16422 chebi
    LMST02020007 lipidmaps
    ASD rcsb_pdb
    CHEMBL274826 chembl
    23272 surechembl
    6128 pubchem
    409J2J96VR fdasrs
    PD008797 probes_and_drugs
    ANDSEO CCDC
    1186 brenda
    12426 brenda
    1319 brenda
    175594 brenda
    176740 brenda
    183110 brenda
    190177 brenda
    217865 brenda
    2262 brenda
    4682 brenda
    63055 brenda
    7119 brenda
    8046 brenda
    84985 brenda
    92444 brenda
    HMDB0000053 hmdb
    215 drugcentral
    91713 bindingdb
    The data in this table is sourced from UniChem at EBI.