Spectrum PR100448 for L-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
Amino acids
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

Mass Spectral Metadata

NameValue
175.09569
PR100448
2016.01.19 (Created 2009.09.10, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
C8H13N3O3
175.19
positive
1.5293369896771618
0.785923743919838
176.10349
[M+H]+
0.9725871986024673 ppm
-1.7127600000321763E-4 Da