Spectrum CCMSLIB00003142435 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
16856769
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
C8H10N4O2
194.08037556
O=C1C2=C(N=CN2C)N(C(=O)N1C)C
RYYVLZVUVIJVGH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
194.08
1
f.Najla_M/Espectros para biblioteca/Padroes_02 c amidas.mzXML;
MS2
GNPS-LIBRARY
Najla Moufarreg, Najla_M
positive
0.700026455626382
0.2524811740058148
195.087
[M+H]+
6.897230466429326 ppm
-0.0013455600000042978 Da