ACCESSION: MSBNK-Metabolon-MT000053
RECORD_TITLE: Ketovaline; LC-ESI-IT; MS2; m/z: 115.1; [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$NAME: Ketovaline
CH$NAME: 3-methyl-2-oxobutyrate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Methyl branched fatty acids
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.04734
CH$SMILES: CC(C)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
CH$LINK: CAS 759-05-7
CH$LINK: HMDB HMDB00019
CH$LINK: KEGG C00141
CH$LINK: LIPIDMAPS LMFA01020274
CH$LINK: INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061078

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$FOCUSED_ION: PRECURSOR_M/Z 115.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-9100000000-19511890852fce513a02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.2 0.7 7
  60.1 0.4 4
  70.2 0.5 5
  71.0 100.0 999
  72.3 0.7 7
  73.2 0.4 4
  84.2 0.4 4
  85.1 4.0 40
  86.0 0.9 9
  87.1 30.3 303
  88.2 0.9 9
  96.2 0.8 8
  97.1 3.0 30
  98.1 0.5 5
  114.3 0.6 6
  115.1 26.3 263
  116.1 3.7 37
//