Dataset

1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01150953 contains the MS2 mass spectrum of 1,3,7-Trimethyluric acid with the InChIkey BYXCFUMGEBZDDI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
SMILES CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
InChI Key BYXCFUMGEBZDDI-UHFFFAOYSA-N
Molecular Formula C8H10N4O3
Exact Mass 210.075 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-EQ01150953
Version
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Maintainer
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MetadataPublished 2024-05-08
Related Molecule
  • 1,3,7-trimethyl-9H-purine-2,6,8-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    159043 Brenda
    HMDB0002123 Human Metabolome Database
    39969 Brenda
    162034 Brenda
    MTBLC691622 Metabolights
    ZINC000100034211 ZINC
    SCHEMBL2037400 SureChEMBL
    MCULE-7349459926 Mcule
    15488231 PubChem: Thomson Pharma
    5415-44-1 ACToR
    CB8125682 ChemicalBook
    PD017899 ProbesDrugs
    60028239 NMRShiftDB
    79437 PubChem
    C16361 KEGG Ligand
    CHEMBL1767 ChEMBL
    691622 ChEBI
    EXU PDBe
    Z61UN6MHB7 FDA SRS
    XIDBIW CCDC
    J2.233K Nikkaji
    DTXSID50202496 EPA CompTox Dashboard
    691622 Rhea
    The data in this table is sourced from UniChem at EBI.