Spectrum PS011403 for Agmatine sulfate salt

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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
Agmatine
130.121
C5H14N4
130.12184644799999
N(=C(N)N)CCCCN
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
QYPPJABKJHAVHS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS011403
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
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
1.3366526492378021
0.6427940494821575
131.09
[M+H]+
303.73367915159105 ppm
-0.039816447999982074 Da