Dataset

1,7-Dimethyl-1H-purine-2,6-dione, Paraxanthine, 2,6-Dihydroxy-1,7-dimethylpurine, 1,7-Dimethylxanthine; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS103003 contains the MS2 mass spectrum of 1,7-Dimethyl-1H-purine-2,6-dione, Paraxanthine, 2,6-Dihydroxy-1,7-dimethylpurine, 1,7-Dimethylxanthine with the InChIkey QUNWUDVFRNGTCO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
SMILES CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI Key QUNWUDVFRNGTCO-UHFFFAOYSA-N
Molecular Formula C7H8N4O2
Exact Mass 180.167 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS103003
Version
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Maintainer
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MetadataPublished 2009-02-09
Related Molecule
  • 1,7-dimethyl-3H-purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1158 chembl
    232702 surechembl
    4687 pubchem
    Q3565Y41V7 fdasrs
    CHEBI:25858 rhea
    PD000073 probes_and_drugs
    FIDSAN CCDC
    3927 brenda
    6872 brenda
    HMDB0001860 hmdb
    Molport-001-846-083 molport
    50042210 bindingdb
    The data in this table is sourced from UniChem at EBI.