Dataset

Gelsenicine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300050 contains the MS2 mass spectrum of Gelsenicine with the InChIkey BIGABVPVCRHEES-NWPJSNQLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
SMILES CCC1=N[C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)C1=CC=CC=C31
InChI Key BIGABVPVCRHEES-NWPJSNQLSA-N
Molecular Formula C19H22N2O3
Exact Mass 326.396 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-PR300050
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL523429 chembl
    29732707 surechembl
    21123652 pubchem
    PD124356 probes_and_drugs
    Molport-046-785-861 molport
    The data in this table is sourced from UniChem at EBI.