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
Version
Author
Maintainer
Language
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
    47811 PubChem
    SCHEMBL26921 SureChEMBL
    30100190 NMRShiftDB
    HMDB0015317 Human Metabolome Database
    ZINC000003786466 ZINC
    PA450873 PharmGKB
    pergolide DailyMed
    PD009755 ProbesDrugs
    63617 ChEBI
    24MJ822NZ9 FDA SRS
    14874447 PubChem: Thomson Pharma
    66104-22-1 ACToR
    14825868 PubChem: Thomson Pharma
    LSM-3352 LINCS
    1933667 eMolecules
    PERMAX clinicaltrials
    PERGOLIDE MESILATE clinicaltrials
    PERGOLIDE MESYLATE clinicaltrials
    LY-127809 clinicaltrials
    PERGOLIDE clinicaltrials
    LY 127809 clinicaltrials
    DTXSID2023438 EPA CompTox Dashboard
    2105 DrugCentral
    48 Guide to Pharmacology
    J19.083G Nikkaji
    CIVCIT CCDC
    CB4213989 ChemicalBook
    PERGOLIDE rxnorm
    PERGOLIDE DailyMed
    PERGOLIDE MESYLATE rxnorm
    50028421 BindingDB
    50017543 BindingDB
    DB01186 DrugBank
    217384 Brenda
    C07425 KEGG Ligand
    CHEMBL531 ChEMBL
    The data in this table is sourced from UniChem at EBI.