Dataset

Methylergometrine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00917 contains the MS2 mass spectrum of Methylergometrine 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 CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
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-Washington_State_Univ-BML00917
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MetadataPublished 2016-01-19
Related Molecule
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    • 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.