Spectrum CCMSLIB00005720604 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
372-75-8
9750
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
C6H13N3O3
175.095691276
O=C(O)C(N)CCCNC(=N)O
RHGKLRLOHDJJDR-BYPYZUCNSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
175.096
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.264483388016229
0.584956291764646
176.103
[M+H]+
3.7550524408341714 ppm
-6.612759999882201E-4 Da