Dataset

Cotinine

This MassBank record with Accession MSBNK-Waters-WA000999 contains the MS mass spectrum of Cotinine with the InChIkey UIKROCXWUNQSPJ-VIFPVBQESA-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/t9-/m0/s1
SMILES O=C(C2)N(C)C([H])(C2)c(c1)cncc1
InChI Key UIKROCXWUNQSPJ-VIFPVBQESA-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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000999
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:46:06.744885
MetadataModified 2024-01-11T22:46:06.890427
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SAM001247007 NIH Clinical Collection
CHEMBL578211 ChEMBL
493517 eMolecules
J6.013E Nikkaji
SCHEMBL49060 SureChEMBL
LSM-5986 LINCS
68641 ChEBI
PD002405 ProbesDrugs
U5H PDBe
60066104 NMRShiftDB
854019 PubChem
15321989 PubChem: Thomson Pharma
15195099 PubChem: Thomson Pharma
486-56-6 ACToR
50370573 BindingDB
CB6402037 ChemicalBook
COTININE FUMARATE clinicaltrials
COTININE clinicaltrials
HY-B1178 MedChemExpress
MCULE-8421169764 Mcule
DTXSID1047576 EPA CompTox Dashboard
737 DrugCentral
ZINC000000402766 ZINC
148713 Brenda
K5161X06LL FDA SRS
MTBLC68641 Metabolights
The data in this table is sourced from UniChem at EBI.