Dataset

Quinine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+

This MassBank record with Accession MSBNK-JEOL_Ltd-JEL00038 contains the MS2 mass spectrum of Quinine with the InChIkey LOUPRKONTZGTKE-WZBLMQSHSA-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-WZBLMQSHSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-JEOL_Ltd-JEL00038
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (R)-[(2S,4S,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
    DB00468 drugbank
    CHEBI:15854 chebi
    QI9 rcsb_pdb
    CHEMBL170 chembl
    27031 surechembl
    27032 surechembl
    3034034 pubchem
    A7V27PHC7A fdasrs
    PD010011 probes_and_drugs
    BOMDUC CCDC
    2219 brenda
    229837 brenda
    229838 brenda
    HMDB0014611 hmdb
    Molport-000-146-082 molport
    4523 drugcentral
    50367247 bindingdb
    The data in this table is sourced from UniChem at EBI.