Spectrum CCMSLIB00005720598 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
72-19-5
6288
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
C4H9NO3
119.05824314799999
O=C(O)C(N)C(O)C
AYFVYJQAPQTCCC-GBXIJSLDSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
119.058
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
1.6560415270067068
0.6456429723219361
120.066
[M+H]+
1.7752569418991475 ppm
-2.1314799998606304E-4 Da