ACCESSION: MSBNK-Metabolon-MT000121
RECORD_TITLE: 3-methyl-2-oxovalerate; 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$NAME: 3-methyl-2-oxovalerate
CH$NAME: Ketoisoleucine
CH$COMPOUND_CLASS: Natural Product; Oxo carboxylic acids
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
CH$SMILES: CCC(C)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
CH$LINK: CAS 1460-34-0
CH$LINK: HMDB HMDB03736
CH$LINK: KEGG C00671
CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50862670

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$SPLASH: splash10-004r-5900000000-a3f740a5c859439255be
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.2 0.5 5
  58.2 0.3 3
  59.2 0.6 6
  69.3 0.3 3
  71.2 0.3 3
  73.2 0.3 3
  82.3 0.4 4
  83.3 0.7 7
  84.3 0.8 8
  85.2 81.6 815
  86.1 0.7 7
  87.2 0.2 2
  97.2 0.3 3
  98.2 0.4 4
  99.3 0.7 7
  100.2 0.6 6
  101.2 37.6 376
  102.2 0.2 2
  110.1 0.4 4
  111.2 2.0 20
  113.1 0.4 4
  128.1 1.1 11
  129.2 100.0 999
  130.2 8.4 84
//