Dataset

Metergoline phenylmethyl ester; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81682 contains the MS mass spectrum of Metergoline phenylmethyl ester with the InChIkey WZHJKEUHNJHDLS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)
SMILES CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
InChI Key WZHJKEUHNJHDLS-UHFFFAOYSA-N
Molecular Formula C25H29N3O2
Exact Mass 403.226 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-Washington_State_Univ-BML81682
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • benzyl N-[(4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)methyl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:91619 chebi
    4090 pubchem
    133 gtopdb
    PD068033 probes_and_drugs
    HMDB0254511 hmdb
    Molport-044-724-487 molport
    86523 bindingdb
    The data in this table is sourced from UniChem at EBI.