Dataset

1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU278504 contains the MS2 mass spectrum of 1-(3-carboxypropyl)-3,7-dimethylxanthine with the InChIkey WKASGTGXOGALBG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
SMILES CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C
InChI Key WKASGTGXOGALBG-UHFFFAOYSA-N
Molecular Formula C11H14N4O4
Exact Mass 266.102 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-Athens_Univ-AU278504
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MetadataPublished 2019-05-31
Related Molecule
  • 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J470.531I Nikkaji
    HMDB0243498 Human Metabolome Database
    DTXSID40215232 EPA CompTox Dashboard
    177946 ChEBI
    50048936 BindingDB
    CHEMBL1343 ChEMBL
    151419 PubChem
    SCHEMBL5420399 SureChEMBL
    6493-07-8 ACToR
    14848207 PubChem: Thomson Pharma
    8729927 eMolecules
    ZINC000005116754 ZINC
    B88HVM1NMZ FDA SRS
    The data in this table is sourced from UniChem at EBI.