Spectrum PT206180 for L-beta-homothreonine

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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
133.15
C5H11NO3
133.073893212
O=C(O)CC(N)C(O)C
InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1
NIVRJEWVLMOZNV-QWWZWVQMSA-N

Mass Spectral Metadata

NameValue
PT206180
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
0.9965519033253092
0.7188602444579406
132.06609
[M-H]-
3.9920315654730394 ppm
-5.272120000086034E-4 Da