Dataset

Theophylline; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA001341 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-WA001341
Version
Author
Maintainer
Language
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
    DB00277 drugbank
    CHEBI:28177 chebi
    TEP rcsb_pdb
    CHEMBL190 chembl
    4915 surechembl
    8312163 surechembl
    8595167 surechembl
    2153 pubchem
    0I55128JYK fdasrs
    413 gtopdb
    PD001734 probes_and_drugs
    BAPLOT CCDC
    1221 brenda
    23386 brenda
    HMDB0001889 hmdb
    Molport-001-002-058 molport
    Molport-001-737-342 molport
    10847 bindingdb
    82053 bindingdb
    The data in this table is sourced from UniChem at EBI.