Spectrum PM000976 for L-Threonine

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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
119.06
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
AYFVYJQAPQTCCC-GBXIJSLDSA-N
C4H9NO3
119.05824314799999
O=C(O)C(N)C(O)C

Mass Spectral Metadata

NameValue
PM000976
Piraud M, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH/H2O
QqQ
API 2000
-12
ESI
negative
authentic sample
[M-H]-
MS2
0.0
NaN
118
[M-H]-
431.92498305071024 ppm
-0.05096714799998381 Da