Dataset

Quinolinic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00679 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-FIO00679
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:01.528605
MetadataModified 2024-01-11T16:36:01.720202
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
9253 Brenda
106051 Brenda
HMDB0000232 Human Metabolome Database
CB7316162 ChemicalBook
CB4316161 ChemicalBook
189629 Brenda
F6F0HK1URN FDA SRS
MTBLC16675 Metabolights
18291 Brenda
1765 Brenda
2500 Brenda
15120397 PubChem: Thomson Pharma
PD001385 ProbesDrugs
SCHEMBL69230 SureChEMBL
89-00-9 ACToR
20032289 NMRShiftDB
MCULE-7041185901 Mcule
1066 PubChem
489903 eMolecules
16675 ChEBI
NTM PDBe
C03722 KEGG Ligand
CHEMBL286204 ChEMBL
DB01796 DrugBank
HY-100807 MedChemExpress
43019 Brenda
DTXSID8041327 EPA CompTox Dashboard
ZINC000000331671 ZINC
J4.298F Nikkaji
QUICNA CCDC
26115 BindingDB
The data in this table is sourced from UniChem at EBI.