Dataset

Ergometrine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000315 contains the MS2 mass spectrum of Ergometrine with the InChIkey WVVSZNPYNCNODU-XTQGRXLLSA-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-XTQGRXLLSA-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-AC000315
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (6aR,9R)-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
    DB01253 drugbank
    CHEBI:4822 chebi
    CHEMBL119443 chembl
    29598887 surechembl
    78181 surechembl
    443884 pubchem
    WH41D8433D fdasrs
    PD009935 probes_and_drugs
    NUYHUK CCDC
    262547 brenda
    HMDB0015383 hmdb
    50952624 bindingdb
    50952635 bindingdb
    51180688 bindingdb
    51180693 bindingdb
    The data in this table is sourced from UniChem at EBI.