Dataset

1-Methylxanthine

This MassBank record with Accession MSBNK-Eawag-EQ01150654 contains the MS2 mass spectrum of 1-Methylxanthine with the InChIkey MVOYJPOZRLFTCP-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
SMILES	CN1C(=O)C2=C(NC1=O)N=CN2
InChI Key	MVOYJPOZRLFTCP-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-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01150654
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:32:19.958530
MetadataModified	2025-02-09T09:32:20.156129
MetadataPublished	2024-05-08
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
98069	Brenda
HMDB0010738	Human Metabolome Database
CB1777727	ChemicalBook
ZINC000013517144	ZINC
MTBLC68444	Metabolights
5087	Brenda
80220	PubChem
PD094025	ProbesDrugs
68444	ChEBI
14891729	PubChem: Thomson Pharma
6136-37-4	ACToR
SCHEMBL10996	SureChEMBL
7EE8WCA32U	FDA SRS
529259	eMolecules
1972110	eMolecules
HY-W008449	MedChemExpress
J2.241A	Nikkaji
MCULE-9373290148	Mcule
DTXSID30210271	EPA CompTox Dashboard
CHEMBL1250	ChEMBL
C16358	KEGG Ligand
The data in this table is sourced from UniChem at EBI.