Spectrum MoNA019902 for 1-Methyluric acid; LC-tDDA; CE20

Rating: (*)(*)(*)(*)(*)

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/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
QFDRTQONISXGJA-UHFFFAOYSA-N
C6H6N4O3
182.043990052
O=C1C=2N=C(O)NC2N=C(O)N1C

Mass Spectral Metadata

NameValue
LC-ESI-QTOF
CC-BY
5.13
20
C6H6N4O3
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
MS2
ESI
DDA
Merck SeQuant ZIC HILIC (2.1 x 100 mm, 3.5 µm particle size) with Merck SeQuant ZIC HILIC Guard column (2.1 mm x 2 mm, 3.5 µm particle size)
5/95 at 0-1.5 min, 60/40 at 12-14 min, 75/25 at 14.2-17 min; 5/95 at 18-25 min
0.3ml/min
water with 0.1% formic acid (pH2.7)
acetonitrile with 0.1% formic acid
POS_2020-06-11_V01_RCH_LC02_tDDA_ChemSTD_Meister2020_OPEN.msp
positive
2.3975708565091742
0.7756512220996163
183.05126953125
[M+H]+
3.7722805843770986 ppm
-6.905207499983135E-4 Da