Dataset

Kynurenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00646 contains the MS2 mass spectrum of Kynurenic acid with the InChIkey HCZHHEIFKROPDY-UHFFFAOYSA-N.

Chemical Info

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)c(c1)nc(c2)c(ccc2)c(O)1
InChI Key	HCZHHEIFKROPDY-UHFFFAOYSA-N
Molecular Formula	C10H7NO3
Exact Mass	189.043 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-FIO00646
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:43:31.934970
MetadataModified	2024-01-11T16:43:32.144073
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD001631	ProbesDrugs
KYA	PDBe
H030S2S85J	FDA SRS
LSM-24962	LINCS
15091858	PubChem: Thomson Pharma
492-27-3	ACToR
15364517	PubChem: Thomson Pharma
13593-94-7	ACToR
FOHTOO	CCDC
3845	PubChem
J6.059C	Nikkaji
MCULE-4310803796	Mcule
SCHEMBL22979	SureChEMBL
20179948	NMRShiftDB
DTXSID8075417	EPA CompTox Dashboard
81975	BindingDB
HY-100806	MedChemExpress
4824	Brenda
ZINC000008584773	ZINC
51392	Brenda
1323	Brenda
MTBLC18344	Metabolights
HMDB0000715	Human Metabolome Database
50233945	BindingDB
J377.339F	Nikkaji
CB1721957	ChemicalBook
DB11937	DrugBank
CHEMBL299155	ChEMBL
C01717	KEGG Ligand
22395914	PubChem: Drugs of the Future
2918	Guide to Pharmacology
18344	ChEBI
2867735	eMolecules
524689	eMolecules
The data in this table is sourced from UniChem at EBI.