Dataset

Quinine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00371 contains the MS2 mass spectrum of Quinine with the InChIkey LOUPRKONTZGTKE-UHFFFAOYSA-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
SMILES COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
InChI Key LOUPRKONTZGTKE-UHFFFAOYSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00371
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MetadataPublished 2016-01-19
Related Molecule
  • (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
    1065 PubChem
    PD055477 ProbesDrugs
    LSM-5109 LINCS
    14894998 PubChem: Thomson Pharma
    130-95-0 ACToR
    SCHEMBL25528 SureChEMBL
    56-54-2 ACToR
    929944 eMolecules
    30157344 eMolecules
    MTBLC94416 Metabolights
    10016314 NMRShiftDB
    MCULE-1532027186 Mcule
    CHEMBL15088 ChEMBL
    QUINDE CCDC
    50017704 BindingDB
    HMDB0242153 Human Metabolome Database
    J1.056.302J Nikkaji
    94416 ChEBI
    The data in this table is sourced from UniChem at EBI.