Spectrum KO002338 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
KO002338
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A145
173.10519
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
positive
2.1382182253195112
0.6487633679247469
174
[M+H]+
650.3640229883414 ppm
-0.11316333999997141 Da