ACCESSION: MSBNK-Keio_Univ-KO001320
RECORD_TITLE: Ketoleucine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M007

CH$NAME: 4-Methyl-2-oxopentanoate
CH$NAME: 2-Oxoisocaproate
CH$NAME: Ketoleucine
CH$COMPOUND_CLASS: N/A
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$LINK: CHEBI 17865
CH$LINK: KEGG C00233
CH$LINK: PUBCHEM SID:3532
CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061157

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004r-9700000000-8d38d24fce78b1ff13e6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.200 183168.5 37
  57.100 341584.5 69
  58.200 237624.0 48
  59.100 405941.0 82
  69.400 19802.0 4
  71.300 34653.5 7
  80.900 29703.0 6
  83.200 173267.5 35
  84.500 49505.0 10
  85.300 4628717.5 939
  96.700 9901.0 2
  100.800 158416.0 32
  110.400 34653.5 7
  111.200 143564.5 29
  129.200 4925747.5 999
//