Dataset

Kynurenine

This MassBank record with Accession MSBNK-Fiocruz-FIO00639 contains the MS2 mass spectrum of Kynurenine with the InChIkey YGPSJZOEDVAXAB-QMMMGPOBSA-N.

Chemical Info

InChI	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
SMILES	OC(=O)C(N)CC(=O)c(c1)c(N)ccc1
InChI Key	YGPSJZOEDVAXAB-QMMMGPOBSA-N
Molecular Formula	C10H12N2O3
Exact Mass	208.085 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-FIO00639
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:38:49.279613
MetadataModified	2024-01-11T16:38:49.506527
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-9931264693	Mcule
50506041	BindingDB
ZINC000000895186	ZINC
HY-104026	MedChemExpress
6971029	PubChem
SCHEMBL20875	SureChEMBL
02JW4J5R44	FDA SRS
J208.656E	Nikkaji
MolPort-003-941-884	MolPort
161166	PubChem
60020398	NMRShiftDB
16167593	PubChem: Thomson Pharma
Lkynr	Recon
2922-83-0	ACToR
PD008579	ProbesDrugs
CB6142966	ChemicalBook
57959	Rhea
HMDB0000684	Human Metabolome Database
409	Brenda
51735	Brenda
106641	Brenda
MTBLC57959	Metabolights
MTBLC16946	Metabolights
2201	Brenda
539847	eMolecules
C00328	KEGG Ligand
DB02070	DrugBank
KYN	PDBe
57959	ChEBI
16946	ChEBI
CHEMBL498416	ChEMBL
The data in this table is sourced from UniChem at EBI.