Dataset

XANTHINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P105206_EF88 contains the MS2 mass spectrum of XANTHINE with the InChIkey LRFVTYWOQMYALW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
SMILES	O=C1NC2=C(NC=N2)C(=O)N1
InChI Key	LRFVTYWOQMYALW-UHFFFAOYSA-N
Molecular Formula	C5H4N4O2
Exact Mass	152.033 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P105206_EF88
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:37:42.341296
MetadataModified	2025-02-08T18:50:48.019426
MetadataPublished	2021-12-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C00385	KEGG Ligand
DB02134	DrugBank
CHEMBL1424	ChEMBL
48517	ChEBI
17712	ChEBI
XAN	PDBe
50227193	BindingDB
ZINC000013517187	ZINC
J2.371J	Nikkaji
4557	Guide to Pharmacology
XANTHINE	rxnorm
HY-W017389	MedChemExpress
DTXSID4035120	EPA CompTox Dashboard
82009	BindingDB
1188	PubChem
16275634	PubChem: Thomson Pharma
15120174	PubChem: Thomson Pharma
16142320	PubChem: Thomson Pharma
15946662	PubChem: Thomson Pharma
16819-86-6	ACToR
xan	Recon
SCHEMBL4965	SureChEMBL
1AVZ07U9S7	FDA SRS
PD008524	ProbesDrugs
36366186	eMolecules
711812	eMolecules
533318	eMolecules
670435	eMolecules
CB0197999	ChemicalBook
17712	Rhea
MTBLC17712	Metabolights
234	Brenda
HMDB0000292	Human Metabolome Database
MTBLC48517	Metabolights
20191749	NMRShiftDB
MCULE-6687728468	Mcule
The data in this table is sourced from UniChem at EBI.