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
    C13747 KEGG Ligand
    CHEMBL1158 ChEMBL
    DTXSID2052281 EPA CompTox Dashboard
    ZINC000000120234 ZINC
    FIDSAN CCDC
    50042210 BindingDB
    HY-W016498 MedChemExpress
    CB6674070 ChemicalBook
    J2.991B Nikkaji
    HMDB0001860 Human Metabolome Database
    25858 Rhea
    MTBLC25858 Metabolights
    6872 Brenda
    3927 Brenda
    30102166 NMRShiftDB
    25858 ChEBI
    4687 PubChem
    PD000073 ProbesDrugs
    Q3565Y41V7 FDA SRS
    15219670 PubChem: Thomson Pharma
    611-59-6 ACToR
    SCHEMBL232702 SureChEMBL
    LSM-20962 LINCS
    PARAXANTHINE clinicaltrials
    506387 eMolecules
    The data in this table is sourced from UniChem at EBI.