Spectrum PM000905 for beta-Alanine

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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
89.05
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
UCMIRNVEIXFBKS-UHFFFAOYSA-N
C3H7NO2
89.047678464
O=C(O)CCN

Mass Spectral Metadata

NameValue
PM000905
Piraud M, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH/H2O
QqQ
API 2000
12
ESI
positive
authentic sample
[M+H]+
MS2
0.28630516241243864
0.2606061896135692
90
[M+H]+
618.3162666666755 ppm
-0.055648464000000786 Da