Spectrum CCMSLIB00005463559 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
1188-21-2
na
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
C8H15NO3
173.10519334
O=C(O)C(N=C(O)C)CC(C)C
WXNXCEHXYPACJF-ZETCQYMHSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
Orbitrap
173.105
1
MSV000084072/peak/positive/GNPS00001_C1_p.mzXML
GNPS-MSMLS
mpanitchpakdi, Dorrestein, Fernando Vargas
positive
2.596942296484783
0.6510284990288537
174.112
[M+H]+
6.681561293908888 ppm
-0.0011633400000050642 Da