Spectrum VF-NPL-LTQ007730 for ALLANTOIN

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

Mass Spectral Metadata

NameValue
35
NP_UC_2738_p10_B04_POS_iTree_07.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5247444138736396
0.7570461636296856
196.98204210069446
M-H
202786.64807564009 ppm
39.94532804869445 Da