Spectrum FiehnHILIC001591 for 1,3,7-Trimethyluric acid

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  • Originally submitted to the Fiehn Lab HILIC 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
BYXCFUMGEBZDDI-UHFFFAOYSA-N
C8H10N4O3
210.07529017999997
O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C
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)

Mass Spectral Metadata

NameValue
M + 0
160
15 eV
positive
1.965167
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.2080440206307457
0.5870583730489927
211.083
[M+H]+
1.2325957086526302 ppm
-2.601799999695231E-4 Da