ACCESSION: MSBNK-Kazusa-KZ000180
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_P000067

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 1338.4
AC$CHROMATOGRAPHY: RETENTION_TIME 592.813 sec

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

PK$SPLASH: splash10-029j-8930000000-c6c54bf6ee2995a2195b
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  82 495 495
  83 67 67
  84 223 223
  85 34 34
  86 56 56
  87 15 15
  88 13 13
  89 999 999
  90 95 95
  91 70 70
  92 7 7
  93 10 10
  94 5 5
  95 6 6
  96 6 6
  97 13 13
  98 182 182
  99 744 744
  100 176 176
  101 34 34
  102 12 12
  103 51 51
  104 7 7
  105 7 7
  106 1 1
  108 2 2
  109 7 7
  110 579 579
  111 47 47
  112 18 18
  113 47 47
  114 253 253
  115 575 575
  116 123 123
  117 58 58
  118 14 14
  119 44 44
  120 4 4
  121 2 2
  124 4 4
  125 2 2
  126 78 78
  127 8 8
  128 22 22
  129 13 13
  130 14 14
  131 7 7
  132 1 1
  133 2 2
  138 2 2
  139 1 1
  140 68 68
  141 30 30
  142 29 29
  143 54 54
  144 55 55
  145 8 8
  146 4 4
  147 3 3
  148 1 1
  149 1 1
  150 1 1
  151 1 1
  152 1 1
  153 1 1
  154 30 30
  155 10 10
  156 26 26
  157 8 8
  158 96 96
  159 19 19
  160 32 32
  161 4 4
  162 2 2
  163 1 1
  164 1 1
  165 1 1
  166 4 4
  167 2 2
  168 2 2
  169 1 1
  170 5 5
  171 2 2
  172 9 9
  173 8 8
  174 62 62
  175 8 8
  176 4 4
  182 22 22
  183 17 17
  184 9 9
  185 3 3
  186 1 1
  188 1 1
  189 464 464
  190 61 61
  191 22 22
  192 2 2
  198 2 2
  199 1 1
  200 532 532
  201 89 89
  202 27 27
  203 3 3
  216 546 546
  217 86 86
  218 27 27
  219 2 2
//