Spectrum MoNA017636 for Allantoin; LC-tDDA; CE30

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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/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
POJWUDADGALRAB-UHFFFAOYSA-N
C4H6N4O3
158.043990052
N=C(O)NC1N=C(O)N=C1O

Mass Spectral Metadata

NameValue
CC-BY
4.98
30
C4H6N4O3
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
MS2
ESI
DDA
Merck SeQuant ZIC pHILIC Guard column (2.1 mm x 20 mm, 5 µm particle size) with Merck SeQuant ZIC pHILIC (2.1 x 100 mm, 5 µm particle size, 100 Å)
12/88 at 0 min, 40/60 at 8.5 min, 75/25 at 8.7-11.2 min; 12/88 at 11.5-22 min
0.28ml/min
5 mM ammonium acetate in water with 0.04% NH4OH (pH 9.3)
acetonitrile
NEG_2020-11-24_V01B_RCH_LC06_tDDA_ChemSTD_219_CPD_Meister2020_OPEN.msp
negative
1.329189714160972
0.6392051363402178
157.036712646484
[M-H]-
0.008950238314112308 ppm
-1.4055160022508062E-6 Da