Dataset

Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00329 contains the MS2 mass spectrum of Quinine with the InChIkey LOUPRKONTZGTKE-VOMFEXJBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
SMILES COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1
InChI Key LOUPRKONTZGTKE-VOMFEXJBSA-N
Molecular Formula C20H24N2O2
Exact Mass 324.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00329
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    29541147 eMolecules
    482127 eMolecules
    31240617 eMolecules
    PD039962 ProbesDrugs
    12239-42-8 ACToR
    8549 PubChem
    14777208 PubChem: Thomson Pharma
    SCHEMBL12310700 SureChEMBL
    PA451213 PharmGKB
    50411276 BindingDB
    J5.555G Nikkaji
    J1.722.002K Nikkaji
    CHEMBL387326 ChEMBL
    C06526 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.