Spectrum FiehnHILIC000005 for 1,3,7-Trimethyluric acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • 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
positive
HCD (NCE 20-30-40%)
255
1.827733
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.9236711502685464
0.30338786103978665
211.0826
[M+H]+
3.127590810205957 ppm
-6.6017999995438E-4 Da