Dataset

Methysergide; LC-ESI-Q; MS; POS; 15 V, 30 V

This MassBank record with Accession MSBNK-Waters-WA001400 contains the MS mass spectrum of Methysergide with the InChIkey KPJZHOPZRAFDTN-YZVOILCLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15-,19+/m0/s1
SMILES CCC(CO)NC(=O)C(C4)C=C(c31)C([H])(N(C)4)Cc(c2)c(c(ccc3)n(C)2)1
InChI Key KPJZHOPZRAFDTN-YZVOILCLSA-N
Molecular Formula C21H27N3O2
Exact Mass 353.210 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001400
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (6aR,9S)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1397576 chembl
    6604697 pubchem
    The data in this table is sourced from UniChem at EBI.