Spectrum MoNA002242 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
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
119.058243148
O=C(O)C(N)C(O)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
20
C4H9NO3
119.05824
119.05824
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.2135125380271328
0.42831668168334536
120.066501617432
[M+H]+
2.4025804708816434 ppm
2.8846943199312136E-4 Da