Spectrum PM018509 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
194.08
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
RYYVLZVUVIJVGH-UHFFFAOYSA-N
C8H10N4O2
194.08037556
O=C1C2=C(N=CN2C)N(C(=O)N1C)C

Mass Spectral Metadata

NameValue
PM018509
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
QqQ
Micromass Quattromicro
15eV
ESI
positive
Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
[M+H]+
MS2
0.9170175885417291
0.8347053805974308
194.9
[M+H]+
966.3702411492442 ppm
-0.1883455599999877 Da