ACCESSION: MSBNK-Metabolon-MT000061
RECORD_TITLE: Ketoleucine; LC-ESI-IT; MS2; m/z: 129.2; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061157

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
//