Dataset

Norgestimate; LC-ESI-QTOF; MS2; CE: Ramp 23.0-34.5 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU280006 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-AU280006
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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
    50815 ChEBI
    CHEMBL1200934 ChEMBL
    12013307 PubChem: Drugs of the Future
    DB00957 DrugBank
    J968.609F Nikkaji
    J76.211C Nikkaji
    7091 Guide to Pharmacology
    NORGESTIMATE DailyMed
    J968.604E Nikkaji
    NORGESTIMATE rxnorm
    NORGESTIMATE clinicaltrials
    DTXSID1046922 EPA CompTox Dashboard
    1968 DrugCentral
    35189-28-7 ACToR
    14828760 PubChem: Thomson Pharma
    PD009617 ProbesDrugs
    NKX8DN6TY9 FDA SRS
    14877333 PubChem: Thomson Pharma
    2726147 eMolecules
    PA164744346 PharmGKB
    HMDB0015092 Human Metabolome Database
    norgestimate DailyMed
    ZINC000003938695 ZINC
    CB2110884 ChemicalBook
    6540478 PubChem
    SCHEMBL38317 SureChEMBL
    The data in this table is sourced from UniChem at EBI.