Dataset

Quinolinic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00680 contains the MS2 mass spectrum of Quinolinic acid with the InChIkey GJAWHXHKYYXBSV-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
SMILES OC(=O)c(c1)c(ncc1)C(O)=O
InChI Key GJAWHXHKYYXBSV-UHFFFAOYSA-N
Molecular Formula C7H5NO4
Exact Mass 167.022 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-FIO00680
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:03.366629
MetadataModified 2025-02-09T13:01:12.994011
MetadataPublished 2016-01-19
Related Molecule
  • pyridine-2,3-dicarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01796 DrugBank
    C03722 KEGG Ligand
    CHEMBL286204 ChEMBL
    16675 ChEBI
    NTM PDBe
    HY-100807 MedChemExpress
    43019 Brenda
    DTXSID8041327 EPA CompTox Dashboard
    26115 BindingDB
    J4.298F Nikkaji
    QUICNA CCDC
    ZINC000000331671 ZINC
    F6F0HK1URN FDA SRS
    15120397 PubChem: Thomson Pharma
    MTBLC16675 Metabolights
    18291 Brenda
    1765 Brenda
    2500 Brenda
    189629 Brenda
    9253 Brenda
    106051 Brenda
    HMDB0000232 Human Metabolome Database
    CB7316162 ChemicalBook
    CB4316161 ChemicalBook
    MCULE-7041185901 Mcule
    1066 PubChem
    20032289 NMRShiftDB
    PD001385 ProbesDrugs
    SCHEMBL69230 SureChEMBL
    89-00-9 ACToR
    489903 eMolecules
    The data in this table is sourced from UniChem at EBI.