Dataset

Quinine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301693 contains the MS2 mass spectrum of Quinine with the InChIkey LOUPRKONTZGTKE-VPCNSNALSA-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-/m1/s1
SMILES COC1=CC2=C(C=CN=C2C=C1)[C@@H](O)[C@@H]1C[C@H]2CCN1C[C@H]2C=C
InChI Key LOUPRKONTZGTKE-VPCNSNALSA-N
Molecular Formula C20H24N2O2
Exact Mass 324.424 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-RIKEN-PR301693
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (R)-[(2S,4R,5S)-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
    CHEMBL512340 ChEMBL
    SOYXUA CCDC
    ZINC000000402416 ZINC
    8293966 eMolecules
    SCHEMBL6352155 SureChEMBL
    14846426 PubChem: Thomson Pharma
    6604605 PubChem
    The data in this table is sourced from UniChem at EBI.