Dataset

1-Methylxanthine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01150607 contains the MS2 mass spectrum of 1-Methylxanthine with the InChIkey MVOYJPOZRLFTCP-UHFFFAOYSA-N.

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01150607
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MetadataPublished 2024-05-08
Related Molecule
  • 1-methyl-3,7-dihydropurine-2,6-dione
    • 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.