Dataset

Norgestimate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU280005 contains the MS2 mass spectrum of Norgestimate with the InChIkey KIQQMECNKUGGKA-NMYWJIRASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
SMILES CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C
InChI Key KIQQMECNKUGGKA-NMYWJIRASA-N
Molecular Formula C23H31NO3
Exact Mass 369.230 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-AU280005
Version
Author
Maintainer
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MetadataPublished 2019-05-31
Related Molecule
  • [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00957 drugbank
    CHEBI:50815 chebi
    CHEMBL1200934 chembl
    38317 surechembl
    6540478 pubchem
    NKX8DN6TY9 fdasrs
    PD009617 probes_and_drugs
    HMDB0015092 hmdb
    1968 drugcentral
    The data in this table is sourced from UniChem at EBI.