Dataset

Caffeine

This MassBank record with Accession MSBNK-Waters-WA000949 contains the MS mass spectrum of Caffeine with the InChIkey RYYVLZVUVIJVGH-UHFFFAOYSA-N.

Chemical Info

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 https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000949
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:44:06.634353
MetadataModified 2025-02-09T20:27:43.946581
MetadataPublished 2016-01-19
Related Molecule