Spectrum MoNA035890 for 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
AYFVYJQAPQTCCC-GBXIJSLDSA-N
C4H9NO3
119.058243148
O=C(O)C(N)C(O)C
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C4H9NO3
positive
40 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
0.0
NaN
120.0655192
[M+H]+
5.779744298191999 ppm
-6.939480000056619E-4 Da