Dataset

Gelsemine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300284 contains the MS2 mass spectrum of Gelsemine with the InChIkey NFYYATWFXNPTRM-ICFOCEFXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1
SMILES CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(O)=NC2=CC=CC=C12
InChI Key NFYYATWFXNPTRM-ICFOCEFXSA-N
Molecular Formula C20H22N2O2
Exact Mass 322.408 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300284
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C09207 KEGG Ligand
    5294 ChEBI
    MTBLC5294 Metabolights
    5462429 PubChem
    The data in this table is sourced from UniChem at EBI.