Dataset

1-Methylxanthine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01150658 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-EQ01150658
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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
    CHEBI:68444 chebi
    CHEMBL1250 chembl
    10996 surechembl
    12037451 surechembl
    80220 pubchem
    7EE8WCA32U fdasrs
    PD094025 probes_and_drugs
    5087 brenda
    98069 brenda
    HMDB0010738 hmdb
    Molport-003-665-631 molport
    Molport-003-824-632 molport
    82020 bindingdb
    The data in this table is sourced from UniChem at EBI.