Spectrum MoNA001745 for PARAXANTHINE

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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/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
QUNWUDVFRNGTCO-UHFFFAOYSA-N
C7H8N4O2
180.064725496
O=C1C2=C(N=CN2C)N=C(O)N1C

Mass Spectral Metadata

NameValue
C7H8N4O2
MS2
LC-ESI-QTOF
Agilent QTOF 6550
40
180.06473
180.06473
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
2.225308495628633
0.6913309542531825
181.072422027588
[M+H]+
1.510270912201013 ppm
-2.734684119900521E-4 Da