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

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

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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	2024-01-11T16:35:03.540901
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.