Spectrum MT000038 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
Natural Product; Fatty Acyls; Other Fatty Acyls
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)
RHGKLRLOHDJJDR-UHFFFAOYSA-N
C6H13N3O3
175.09569127599997
O=C(O)C(N)CCCNC(=N)O

Mass Spectral Metadata

NameValue
MT000038
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
175.09569
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
positive
0.4331509466183173
0.19713549133126984
176.1
[M+H]+
20.79089153875141 ppm
-0.003661275999974123 Da