Dataset

Theobromine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01151802 contains the MS2 mass spectrum of Theobromine with the InChIkey YAPQBXQYLJRXSA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
SMILES CN1C=NC2=C1C(=O)NC(=O)N2C
InChI Key YAPQBXQYLJRXSA-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-EQ01151802
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MetadataPublished 2024-05-08
Related Molecule
  • 3,7-dimethylpurine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01412 drugbank
    CHEBI:28946 chebi
    37T rcsb_pdb
    CHEMBL1114 chembl
    27344668 surechembl
    3184 surechembl
    5429 pubchem
    OBD445WZ5P fdasrs
    PD001655 probes_and_drugs
    SEDNAQ CCDC
    2761 brenda
    8001 brenda
    37T - Ideal conformer pdbe
    HMDB0002825 hmdb
    Molport-000-514-708 molport
    2618 drugcentral
    50014260 bindingdb
    The data in this table is sourced from UniChem at EBI.