Dataset

Quinine

This MassBank record with Accession MSBNK-Fiocruz-FIO00331 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-FIO00331
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:38:14.087744
MetadataModified 2024-01-11T16:38:14.297072
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD039962 ProbesDrugs
12239-42-8 ACToR
8549 PubChem
14777208 PubChem: Thomson Pharma
SCHEMBL12310700 SureChEMBL
J1.722.002K Nikkaji
J5.555G Nikkaji
50411276 BindingDB
PA451213 PharmGKB
29541147 eMolecules
482127 eMolecules
31240617 eMolecules
CHEMBL387326 ChEMBL
C06526 KEGG Ligand
The data in this table is sourced from UniChem at EBI.