Spectrum KNA00807 for L-Citrulline

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/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
175.095691276
O=C(O)C(N)CCCNC(=N)O
Natural Product

Mass Spectral Metadata

NameValue
349.18
LTQ Orbitrap XL, Thermo Scientfic
KNA00807
2016.01.19 (Created 2009.11.19, modified 2011.08.03)
LC-ESI-ITFT
MS2
35eV
ESI
Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
CC BY-SA
175.09569
TOSOH TSKgel ODS-100V 5um Part no. 21456
0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
0.5 ml/min
4.841723 min
0.1%formate-water / 0.1%formate-acetonitrile
negative
0.40933892517543946
0.22845640400147865
[2M-H]-
11.760559023987915 ppm
-0.0041065519999961 Da