Dataset

Methylergonovine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

This MassBank record with Accession MSBNK-Univ_Connecticut-CO000280 contains the MS2 mass spectrum of Methylergonovine with the InChIkey UNBRKDKAWYKMIV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
SMILES [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
InChI Key UNBRKDKAWYKMIV-UHFFFAOYSA-N
Molecular Formula C20H25N3O2
Exact Mass 339.195 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-Univ_Connecticut-CO000280
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • N-(1-hydroxybutan-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
    CHEMBL1597692 ChEMBL
    91798 ChEBI
    J239.163E Nikkaji
    86237 BindingDB
    MCULE-8879242487 Mcule
    MTBLC91798 Metabolights
    4140 PubChem
    SCHEMBL16092804 SureChEMBL
    LSM-1695 LINCS
    PD066547 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.