Spectrum MoNA038570 for ORNITHINE

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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
AHLPHDHHMVZTML-BYPYZUCNSA-N
C5H12N2O2
132.089877624
O=C(O)C(N)CCCN
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C5H12N2O2
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.1731894101764668
0.44454866402902404
133.0971536
[M+H]+
5.214416546196736 ppm
-6.940239999835285E-4 Da