Dataset

Xanthurenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00667 contains the MS2 mass spectrum of Xanthurenic acid with the InChIkey FBZONXHGGPHHIY-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
SMILES	OC(=O)c(c1)nc(c(O)2)c(ccc2)c(O)1
InChI Key	FBZONXHGGPHHIY-UHFFFAOYSA-N
Molecular Formula	C10H7NO4
Exact Mass	205.038 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-FIO00667
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:42:04.137511
MetadataModified	2024-01-11T16:42:04.304497
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL312535	ChEMBL
C02470	KEGG Ligand
533336	eMolecules
5699	PubChem
60023523	NMRShiftDB
PD001598	ProbesDrugs
58LAB1BG8J	FDA SRS
14822351	PubChem: Thomson Pharma
SCHEMBL379760	SureChEMBL
10072	ChEBI
59-00-7	ACToR
ZOZSAI	CCDC
J8.600B	Nikkaji
MCULE-1038310399	Mcule
CB7180163	ChemicalBook
HMDB0000881	Human Metabolome Database
4289	Brenda
MTBLC10072	Metabolights
51381	Brenda
50113313	BindingDB
HY-W014666	MedChemExpress
ZINC000008738372	ZINC
4KL	PDBe
DTXSID90207728	EPA CompTox Dashboard
30511	Brenda
The data in this table is sourced from UniChem at EBI.