Dataset

Kynurenate; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100405_FB57 contains the MS2 mass spectrum of Kynurenate 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)C1=CC(=O)C2=CC=CC=C2N1
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100405_FB57
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MetadataPublished 2021-12-07
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
    DB11937 drugbank
    CHEBI:18344 chebi
    KYA rcsb_pdb
    CHEMBL299155 chembl
    22979 surechembl
    29366068 surechembl
    5144405 surechembl
    3845 pubchem
    H030S2S85J fdasrs
    KYA - Ideal conformer pdbe
    2918 gtopdb
    PD001631 probes_and_drugs
    FOHTOO CCDC
    1323 brenda
    184345 brenda
    4824 brenda
    51392 brenda
    HMDB0000715 hmdb
    Molport-000-881-826 molport
    Molport-002-469-388 molport
    50233945 bindingdb
    81975 bindingdb
    The data in this table is sourced from UniChem at EBI.