Spectrum UA005001 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
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
UA005001
2014.06.24
C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
CC BY
Copyright (C) Eawag, 2014
Multi-criteria approach for tentative identification of polyaromatic river mutagens
194.0804
LTQ Orbitrap XL Thermo Scientific
ESI-ITFT
MS2
ESI
CID
35 % (nominal)
30000
N/A
Direct infusion experiment
5 uL/min
N/A min
methanol
N/A
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.5.2.3
positive
0.6087740739065554
0.29275844581558624
195.0877
[M+H]+
3.309075866807903 ppm
-6.455599999810602E-4 Da