Dataset

Ergometrine; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000317 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-AC000317
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC4822 Metabolights
    ZINC000053174604 ZINC
    PA449487 PharmGKB
    HMDB0015383 Human Metabolome Database
    SCHEMBL78181 SureChEMBL
    60033976 NMRShiftDB
    PD009935 ProbesDrugs
    WH41D8433D FDA SRS
    15025041 PubChem: Thomson Pharma
    11002-48-5 ACToR
    60-79-7 ACToR
    6855936 eMolecules
    CHEMBL119443 ChEMBL
    DB01253 DrugBank
    C07543 KEGG Ligand
    4822 ChEBI
    443884 PubChem
    50390991 BindingDB
    ERGONOVINE rxnorm
    ERGONOVINE MALEATE rxnorm
    ERGOMETRINE clinicaltrials
    ERGOMETRINE MALEATE clinicaltrials
    ERGONOVINE clinicaltrials
    NUYHUK CCDC
    ERGOTRATE MALEATE clinicaltrials
    DTXSID8046323 EPA CompTox Dashboard
    1042 DrugCentral
    148 Guide to Pharmacology
    J4.806B Nikkaji
    ERGONOVINE MALEATE clinicaltrials
    The data in this table is sourced from UniChem at EBI.