Dataset

Cotinine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00575 contains the MS2 mass spectrum of Cotinine with the InChIkey UIKROCXWUNQSPJ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
SMILES CN1C(CCC1=O)C2=CN=CC=C2
InChI Key UIKROCXWUNQSPJ-UHFFFAOYSA-N
Molecular Formula C10H12N2O
Exact Mass 176.095 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-BML00575
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:24:38.534284
MetadataModified 2024-01-11T22:24:38.717686
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL664 ChEMBL
918617 eMolecules
MCULE-3907986603 Mcule
82069 BindingDB
HMDB0001046 Human Metabolome Database
DTXSID6047577 EPA CompTox Dashboard
408 PubChem
J47.255G Nikkaji
76104 NMRShiftDB
PD055701 ProbesDrugs
182609 ChEBI
15219602 PubChem: Thomson Pharma
SCHEMBL49061 SureChEMBL
15569-85-4 ACToR
The data in this table is sourced from UniChem at EBI.