Dataset

caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+

This MassBank record with Accession MSBNK-KWR-KW107903 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 Cn1cnc2N(C)C(=O)N(C)C(=O)c12
InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula C8H10N4O2
Exact Mass 194.080 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-KWR-KW107903
Version
Author
Maintainer
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MetadataPublished 2017-03-12
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
    No additional information available for this Dataset.