Dataset

Quinine

This MassBank record with Accession MSBNK-Fiocruz-FIO00327 contains the MS2 mass spectrum of Quinine with the InChIkey LOUPRKONTZGTKE-VOMFEXJBSA-N.

Chemical Info

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-FIO00327
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:24.780154
MetadataModified 2024-01-11T16:36:24.963735
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50411276 BindingDB
J1.722.002K Nikkaji
J5.555G Nikkaji
PD039962 ProbesDrugs
12239-42-8 ACToR
8549 PubChem
14777208 PubChem: Thomson Pharma
SCHEMBL12310700 SureChEMBL
MolPort-002-507-196 MolPort
PA451213 PharmGKB
29541147 eMolecules
482127 eMolecules
31240617 eMolecules
CHEMBL387326 ChEMBL
C06526 KEGG Ligand
The data in this table is sourced from UniChem at EBI.