ACCESSION: MSBNK-Kazusa-KZ000176
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_P000026

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 1294.2
AC$CHROMATOGRAPHY: RETENTION_TIME 562.928 sec

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

PK$SPLASH: splash10-000i-9610000000-d2ffd4c2796688c555ee
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  82 217 217
  83 64 64
  84 164 164
  85 179 179
  86 52 52
  87 11 11
  88 10 10
  89 999 999
  90 92 92
  91 52 52
  92 4 4
  93 5 5
  94 8 8
  95 4 4
  96 4 4
  97 9 9
  98 36 36
  99 53 53
  100 54 54
  101 9 9
  102 4 4
  103 12 12
  104 3 3
  105 12 12
  106 1 1
  107 1 1
  108 1 1
  109 1 1
  110 136 136
  111 13 13
  112 19 19
  113 222 222
  114 179 179
  115 32 32
  116 60 60
  117 36 36
  118 8 8
  119 2 2
  124 1 1
  125 1 1
  126 22 22
  127 13 13
  128 26 26
  129 18 18
  130 6 6
  131 2 2
  133 1 1
  140 22 22
  141 9 9
  142 8 8
  143 7 7
  144 6 6
  145 3 3
  146 1 1
  147 2 2
  154 7 7
  155 2 2
  156 34 34
  157 6 6
  158 12 12
  159 2 2
  160 2 2
  166 1 1
  170 1 1
  171 1 1
  172 113 113
  173 18 18
  174 7 7
  175 1 1
  182 1 1
  183 1 1
  184 5 5
  185 1 1
  186 1 1
  187 1 1
  189 194 194
  190 25 25
  191 9 9
  192 1 1
  200 172 172
  201 28 28
  202 9 9
  203 88 88
  204 13 13
  205 4 4
  216 23 23
  217 3 3
  218 1 1
//