Dataset

Ergometrinine; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000318 contains the MS2 mass spectrum of Ergometrinine with the InChIkey WVVSZNPYNCNODU-PLQHRBFRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1
SMILES C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI Key WVVSZNPYNCNODU-PLQHRBFRSA-N
Molecular Formula C19H23N3O2
Exact Mass 325.179 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000318
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:221611 chebi
    CHEMBL1555758 chembl
    918411 surechembl
    5486180 pubchem
    5EXN22NGMW fdasrs
    SUZBUL CCDC
    The data in this table is sourced from UniChem at EBI.