Dataset

1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

This MassBank record with Accession MSBNK-CASMI_2016-SM871101 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 266.101 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-CASMI_2016-SM871101
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MetadataPublished 2016-12-12
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.