Spectrum VF-NPL-QEHF000456 for Caffeine

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
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
65HCD
120_58_POS_QEHF_216.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.1679306604931208
0.5878434764498838
195.08770751953122
[M+H]+
3.2705313773187275 ppm
-6.380404687718055E-4 Da