Dataset

Xanthurenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00666 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-FIO00666
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:37:38.407285
MetadataModified	2024-01-11T16:37:38.599520
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
ZINC000008738372	ZINC
4KL	PDBe
30511	Brenda
HY-W014666	MedChemExpress
ZOZSAI	CCDC
DTXSID90207728	EPA CompTox Dashboard
J8.600B	Nikkaji
50113313	BindingDB
5699	PubChem
MCULE-1038310399	Mcule
533336	eMolecules
SCHEMBL379760	SureChEMBL
10072	ChEBI
14822351	PubChem: Thomson Pharma
59-00-7	ACToR
58LAB1BG8J	FDA SRS
PD001598	ProbesDrugs
60023523	NMRShiftDB
CB7180163	ChemicalBook
51381	Brenda
4289	Brenda
HMDB0000881	Human Metabolome Database
MTBLC10072	Metabolights
The data in this table is sourced from UniChem at EBI.