Spectrum MT000117 for Leucine

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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
Natural Product; Amino acids
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
ROHFNLRQFUQHCH-UHFFFAOYSA-N
C6H13NO2
131.094628656
O=C(O)C(N)CC(C)C

Mass Spectral Metadata

NameValue
MT000117
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
131.09463
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
positive
0.30463609734923813
0.43949698692151334
132.2
[M+H]+
736.7726475037125 ppm
0.09740134399999079 Da