Spectrum VF-NPL-QEHF026478 for Citrulline

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C6H13N3O3
175.095691276
O=C(O)C(N)CCCNC(=N)O
RHGKLRLOHDJJDR-BYPYZUCNSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2351_p5_G05_8.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.9823103564482807
0.5557815294178381
193.1295166015625
[M+NH4]+
24.619097697540656 ppm
-0.0047546744374926675 Da