Spectrum PM000954 for L-Homocitrulline

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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
189.11
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
XIGSAGMEBXLVJJ-YFKPBYRVSA-N
C7H15N3O3
189.11134133999997
O=C(O)C(N)CCCCNC(=N)O

Mass Spectral Metadata

NameValue
authentic sample
[M+H]+
MS2
1.4405551407884538
0.8950672341313064
190
[M+H]+
PM000954
Piraud M, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH/H2O
QqQ
API 2000
16
ESI
positive
627.9544210524602 ppm
-0.11931133999996746 Da