Spectrum PS126403 for L-Canavanine

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
176.09
C5H12N4O3
176.09094024399997
O=C(O)C(N)CCON=C(N)N
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
FSBIGDSBMBYOPN-VKHMYHEASA-N

Mass Spectral Metadata

NameValue
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
2.2140449713278705
0.7985479251099665
177.21
[M+H]+
626.8819818296993 ppm
0.111089756000041 Da
PS126403
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q