Dataset

Quinolinic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00676 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-FIO00676
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:28.187409
MetadataModified	2024-01-11T16:41:28.363074
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000000331671	ZINC
QUICNA	CCDC
26115	BindingDB
HY-100807	MedChemExpress
43019	Brenda
DTXSID8041327	EPA CompTox Dashboard
CB4316161	ChemicalBook
CB7316162	ChemicalBook
HMDB0000232	Human Metabolome Database
106051	Brenda
9253	Brenda
189629	Brenda
2500	Brenda
1765	Brenda
18291	Brenda
MTBLC16675	Metabolights
F6F0HK1URN	FDA SRS
15120397	PubChem: Thomson Pharma
PD001385	ProbesDrugs
SCHEMBL69230	SureChEMBL
89-00-9	ACToR
MCULE-7041185901	Mcule
1066	PubChem
J4.298F	Nikkaji
20032289	NMRShiftDB
16675	ChEBI
NTM	PDBe
C03722	KEGG Ligand
CHEMBL286204	ChEMBL
DB01796	DrugBank
489903	eMolecules
The data in this table is sourced from UniChem at EBI.