Spectrum PS021202 for DL-2,3-Diaminopropionic acid monohydrochloride

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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
Alanine
104.058
C3H8N2O2
104.058577496
O=C(O)C(N)CN
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
PECYZEOJVXMISF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS021202
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
20
Q
CENTROID
[M+H]+
MS2
positive
1.9141662716809364
0.7982693378627345
105.08
[M+H]+
128.0215454891509 ppm
0.013452503999999976 Da