Dataset

7-Methylxanthine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+

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

Chemical Information

molecular Image
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

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
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MetadataPublished 2017-10-24
Related Molecule
  • 7-methyl-3H-purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:48991 chebi
    CHEMBL321248 chembl
    235130 surechembl
    7100940 surechembl
    68374 pubchem
    E9M81NJM6G fdasrs
    PD055547 probes_and_drugs
    51316 brenda
    HMDB0001991 hmdb
    Molport-001-815-220 molport
    82522 bindingdb
    The data in this table is sourced from UniChem at EBI.