ACCESSION: MSBNK-Kazusa-KZ000177
RECORD_TITLE: Ketoisoleucine; 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_01406_P000027

CH$NAME: 3-Methyl-2-oxovaleric acid
CH$NAME: Ketoisoleucine
CH$COMPOUND_CLASS: Natural Product
CH$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 66872-74-0
CH$LINK: KEGG C03465
CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50862670

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 1324.7
AC$CHROMATOGRAPHY: RETENTION_TIME 583.828 sec

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

PK$SPLASH: splash10-000i-9720000000-9cbc934e100bedd87f17
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  82 364 364
  83 90 90
  84 320 320
  85 210 210
  86 138 138
  87 24 24
  88 12 12
  89 999 999
  90 90 90
  91 54 54
  92 5 5
  93 8 8
  94 5 5
  95 5 5
  96 7 7
  97 18 18
  98 48 48
  99 66 66
  100 66 66
  101 14 14
  102 7 7
  103 17 17
  104 3 3
  105 15 15
  106 2 2
  107 1 1
  108 1 1
  109 3 3
  110 175 175
  111 17 17
  112 33 33
  113 249 249
  114 192 192
  115 132 132
  116 21 21
  117 39 39
  118 8 8
  119 2 2
  124 2 2
  125 1 1
  126 32 32
  127 17 17
  128 53 53
  129 139 139
  130 21 21
  131 8 8
  132 1 1
  133 1 1
  138 1 1
  139 1 1
  140 53 53
  141 36 36
  142 24 24
  143 14 14
  144 8 8
  145 4 4
  146 1 1
  147 2 2
  148 1 1
  152 1 1
  153 1 1
  154 9 9
  155 4 4
  156 47 47
  157 17 17
  158 14 14
  159 3 3
  160 10 10
  161 2 2
  162 1 1
  166 2 2
  167 1 1
  168 1 1
  169 1 1
  170 2 2
  171 2 2
  172 117 117
  173 21 21
  174 11 11
  175 2 2
  176 1 1
  182 1 1
  183 1 1
  184 7 7
  185 2 2
  186 1 1
  187 7 7
  188 1 1
  189 206 206
  190 28 28
  191 10 10
  192 1 1
  200 227 227
  201 38 38
  202 12 12
  203 103 103
  204 15 15
  205 5 5
  215 1 1
  216 237 237
  217 36 36
  218 11 11
  219 1 1
//