Spectrum OUF01005 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
Natural Product
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
OUF01005
2016.01.19 (Created 2013.05.09)
Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
CC BY-SA
Funkusaki Lab. in Osaka Univ.
The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
119.05824
Agilent 7000B QqQMS, Agilent; Agilent 7895A series GC system, Agilent Technologies
GC-EI-QQ
MS1
1 ml/min
200 C
50-600
CP-SIL 8 CB LOW BLEED/MS
HELIUM 1 ml/min
230 C
80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
1723.034
664.86 sec
250 C
C16H37NO3Si2
347.23119
2 TBDMS
MassHunter (Agilent)
positive
3.6046752926619714
0.7243054338906096