Spectrum KO002530 for Citrulline

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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/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
RHGKLRLOHDJJDR-BYPYZUCNSA-N
C6H13N3O3
175.09569127599997
O=C(O)C(N)CCCNC(=N)O

Mass Spectral Metadata

NameValue
KO002530
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID C013
175.09569
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
0.5852906599979274
0.1756466802114596
176
[M+H]+
588.9845227270933 ppm
-0.10366127599996844 Da