Dataset

Pergolide; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00744 contains the MS2 mass spectrum of Pergolide with the InChIkey YEHCICAEULNIGD-MZMPZRCHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
SMILES CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
InChI Key YEHCICAEULNIGD-MZMPZRCHSA-N
Molecular Formula C19H26N2S
Exact Mass 314.182 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-BML00744
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01186 drugbank
    CHEBI:63617 chebi
    CHEMBL531 chembl
    26921 surechembl
    29359856 surechembl
    47811 pubchem
    24MJ822NZ9 fdasrs
    PD009755 probes_and_drugs
    CIVCIT CCDC
    217384 brenda
    HMDB0015317 hmdb
    Molport-003-849-834 molport
    50017543 bindingdb
    50028421 bindingdb
    The data in this table is sourced from UniChem at EBI.