MassBank Record: MT000061



 Ketoleucine; LC-ESI-IT; MS2; m/z: 129.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000061
RECORD_TITLE: Ketoleucine; LC-ESI-IT; MS2; m/z: 129.2; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Ketoleucine CH$NAME: 4-methyl-2-oxopentanoate CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Methyl branched fatty acids CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.06299 CH$SMILES: CC(C)CC(=O)C(O)=O CH$IUPAC: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CAS 816-66-0 CH$LINK: HMDB HMDB00695 CH$LINK: KEGG C00233 CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 129.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-004r-5900000000-20f6923c8ed45e9fa088 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 73.0 0.1 1 82.2 0.5 5 83.2 0.8 8 85.0 72.1 720 86.1 4.2 42 97.1 0.2 2 99.1 2.8 28 100.1 7.5 75 101.1 24.2 242 111.2 0.3 3 128.3 1.5 15 129.1 100.0 999 130.3 0.2 2 //