ACCESSION: MSBNK-Kazusa-KZ000179
RECORD_TITLE: Ketoleucine; GC-EI-TOF; MS; 3 TMS; BP:89
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01418_P000062

CH$NAME: 4-Methyl-2-oxovaleric acid
CH$NAME: Ketoleucine
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: KEGG C00233
CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061157

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1289.2
AC$CHROMATOGRAPHY: RETENTION_TIME 558.913 sec

MS$FOCUSED_ION: BASE_PEAK 89
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-000i-9400000000-49d055f04bfe1877ac5b
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  82 304 304
  83 38 38
  84 90 90
  85 12 12
  86 13 13
  87 6 6
  88 9 9
  89 999 999
  90 88 88
  91 52 52
  92 3 3
  93 2 2
  94 2 2
  95 2 2
  96 2 2
  97 3 3
  98 28 28
  99 338 338
  100 53 53
  101 8 8
  102 3 3
  103 22 22
  104 4 4
  105 5 5
  106 1 1
  109 1 1
  110 230 230
  111 19 19
  112 4 4
  113 11 11
  114 106 106
  115 63 63
  116 36 36
  117 14 14
  118 5 5
  119 1 1
  126 4 4
  128 5 5
  129 2 2
  130 4 4
  131 2 2
  133 1 1
  138 1 1
  140 9 9
  141 2 2
  142 3 3
  143 7 7
  144 11 11
  145 1 1
  146 1 1
  154 9 9
  155 2 2
  156 6 6
  157 2 2
  158 35 35
  159 7 7
  160 3 3
  161 3 3
  162 1 1
  166 1 1
  170 1 1
  172 3 3
  173 2 2
  174 1 1
  182 7 7
  183 6 6
  184 3 3
  189 190 190
  190 26 26
  191 9 9
  192 1 1
  200 128 128
  201 21 21
  202 6 6
  216 16 16
  217 4 4
  218 1 1
//