Dataset

Theophylline; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA001345 contains the MS mass spectrum of Theophylline with the InChIkey ZFXYFBGIUFBOJW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI Key ZFXYFBGIUFBOJW-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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001345
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 1,3-dimethyl-7H-purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.