Dataset

7-Methylxanthine

This MassBank record with Accession MSBNK-BGC_Munich-RP016301 contains the MS2 mass spectrum of 7-Methylxanthine with the InChIkey PFWLFWPASULGAN-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
SMILES	Cn1cnc2[nH]c(=O)[nH]c(=O)c12
InChI Key	PFWLFWPASULGAN-UHFFFAOYSA-N
Molecular Formula	C6H6N4O2
Exact Mass	166.049 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-BGC_Munich-RP016301
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:28:51.597668
MetadataModified	2025-02-08T21:14:54.957243
MetadataPublished	2017-10-24
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
529261	eMolecules
36835818	eMolecules
68374	PubChem
PD055547	ProbesDrugs
15194949	PubChem: Thomson Pharma
SCHEMBL235130	SureChEMBL
552-62-5	ACToR
48991	Rhea
HMDB0001991	Human Metabolome Database
51316	Brenda
MTBLC48991	Metabolights
30102165	NMRShiftDB
MCULE-8342587762	Mcule
CHEMBL321248	ChEMBL
C16353	KEGG Ligand
48991	ChEBI
DTXSID60203696	EPA CompTox Dashboard
ZINC000000391789	ZINC
82522	BindingDB
7-METHYLXANTHINE	clinicaltrials
J1.614D	Nikkaji
HY-W017163	MedChemExpress
E9M81NJM6G	FDA SRS
CB4315412	ChemicalBook
The data in this table is sourced from UniChem at EBI.