Spectrum MoNA023841 for N-ACETYLLEUCINE

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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/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
WXNXCEHXYPACJF-ZETCQYMHSA-N
C8H15NO3
173.10519333999997
O=C(O)C(N=C(O)C)CC(C)C

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C8H15NO3
173.0
173.10519
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.3383563036768757
0.5171308352507954
174.11248999999998
[M+H]+
3.8672699470993734 ppm
-6.733399999916401E-4 Da