Dataset

Theobromine; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82245 contains the MS 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-Washington_State_Univ-BML82245
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3,7-dimethylpurine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-3914097400 Mcule
    20191230 NMRShiftDB
    8001 Brenda
    2761 Brenda
    HMDB0002825 Human Metabolome Database
    MTBLC28946 Metabolights
    CB7753381 ChemicalBook
    theobromine DailyMed
    28946 Rhea
    5429 PubChem
    PD001655 ProbesDrugs
    OBD445WZ5P FDA SRS
    LSM-5483 LINCS
    15120610 PubChem: Thomson Pharma
    Theobromine(3,7-Dimethylxanthine) Selleck
    PA451646 PharmGKB
    SCHEMBL3184 SureChEMBL
    532231 eMolecules
    CHEMBL1114 ChEMBL
    37T PDBe
    C07480 KEGG Ligand
    DB01412 DrugBank
    50014260 BindingDB
    THEOBROMINE DailyMed
    THEOBROMINE rxnorm
    THEOBROMINE clinicaltrials
    SEDNAQ CCDC
    DTXSID9026132 EPA CompTox Dashboard
    2618 DrugCentral
    ZINC000000002151 ZINC
    J3.874A Nikkaji
    HY-N0138 MedChemExpress
    28946 ChEBI
    The data in this table is sourced from UniChem at EBI.