Dataset

Paraxanthine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01086202 contains the MS2 mass spectrum of Paraxanthine 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 180.065 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-EQ01086202
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MetadataPublished 2024-05-08
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.