Dataset

Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+

This MassBank record with Accession MSBNK-Metabolon-MT000087 contains the MS2 mass spectrum of Caffeine with the InChIkey RYYVLZVUVIJVGH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula C8H10N4O2
Exact Mass 194.080 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Metabolon-MT000087
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 1,3,7-trimethylpurine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00201 drugbank
    CHEBI:27732 chebi
    CFF rcsb_pdb
    CHEMBL113 chembl
    5671 surechembl
    2519 pubchem
    3G6A5W338E fdasrs
    407 gtopdb
    PD002448 probes_and_drugs
    NIWFEE CCDC
    207634 brenda
    207635 brenda
    51266 brenda
    7965 brenda
    882 brenda
    CFF pdbe
    HMDB0001847 hmdb
    463 drugcentral
    10849 bindingdb
    The data in this table is sourced from UniChem at EBI.