Spectrum VF-NPL-LTQ000407 for 1,3,7-Trimethyluric acid

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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/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
C8H10N4O3
210.07529017999997
O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C
BYXCFUMGEBZDDI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
3.50 kV
35
EXPO_A12_10ppm_POS_iTree_2.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
275 C
ESI Ion Max
1.1316179545352856
0.8162898055944845
230.1804228562575
M-H
91721.13081676696 ppm
21.11240867625753 Da