Spectrum CCMSLIB00004681492 for caffeine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
58-08-2
2519
RYYVLZVUVIJVGH-UHFFFAOYSA-N
C8H10N4O2
194.08037556
O=C1C2=C(N=CN2C)N(C(=O)N1C)C
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
194.08
1
f.joshkellogg/greentea-goldenseal/caffeine_001.mzXML;
MS2
GNPS-LIBRARY
Cech, Kellogg, joshkellogg
positive
0.6284025468207051
0.19287413355845803
195.09
[M+H]+
8.48039366451395 ppm
0.0016544400000100268 Da