Dataset

Kynurenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00645 contains the MS2 mass spectrum of Kynurenic acid with the InChIkey HCZHHEIFKROPDY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
SMILES OC(=O)c(c1)nc(c2)c(ccc2)c(O)1
InChI Key HCZHHEIFKROPDY-UHFFFAOYSA-N
Molecular Formula C10H7NO3
Exact Mass 189.043 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-FIO00645
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 4-oxo-1H-quinoline-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD001631 ProbesDrugs
    KYA PDBe
    H030S2S85J FDA SRS
    LSM-24962 LINCS
    15091858 PubChem: Thomson Pharma
    492-27-3 ACToR
    15364517 PubChem: Thomson Pharma
    13593-94-7 ACToR
    2867735 eMolecules
    524689 eMolecules
    MTBLC18344 Metabolights
    51392 Brenda
    1323 Brenda
    DB11937 DrugBank
    HMDB0000715 Human Metabolome Database
    ZINC000008584773 ZINC
    MCULE-4310803796 Mcule
    20179948 NMRShiftDB
    3845 PubChem
    SCHEMBL22979 SureChEMBL
    22395914 PubChem: Drugs of the Future
    C01717 KEGG Ligand
    CHEMBL299155 ChEMBL
    18344 ChEBI
    2918 Guide to Pharmacology
    HY-100806 MedChemExpress
    4824 Brenda
    81975 BindingDB
    J6.059C Nikkaji
    FOHTOO CCDC
    DTXSID8075417 EPA CompTox Dashboard
    CB1721957 ChemicalBook
    50233945 BindingDB
    J377.339F Nikkaji
    The data in this table is sourced from UniChem at EBI.