ACCESSION: MSBNK-Kazusa-KZ000231
RECORD_TITLE: L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP:158
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_01566_P000095

CH$NAME: L-Isoleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS 73-32-5
CH$LINK: KEGG C00407
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID1047441

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 1313.7
AC$CHROMATOGRAPHY: RETENTION_TIME 580.209 sec

MS$FOCUSED_ION: BASE_PEAK 158
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0a4i-0930000000-e78f845bb2a8d4736476
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  82 13 13
  83 1 1
  84 28 28
  85 14 14
  86 21 21
  87 7 7
  88 5 5
  89 7 7
  90 16 16
  91 1 1
  93 2 2
  94 3 3
  95 5 5
  96 10 10
  97 8 8
  98 29 29
  99 16 16
  100 291 291
  101 35 35
  102 57 57
  103 29 29
  105 8 8
  106 2 2
  108 2 2
  109 2 2
  110 1 1
  111 2 2
  112 9 9
  113 1 1
  114 34 34
  115 8 8
  116 9 9
  117 27 27
  118 2 2
  119 17 17
  120 3 3
  123 1 1
  124 2 2
  126 5 5
  127 6 6
  128 43 43
  129 24 24
  130 34 34
  131 26 26
  132 56 56
  133 60 60
  134 8 8
  138 1 1
  140 1 1
  141 2 2
  142 36 36
  143 17 17
  144 9 9
  145 2 2
  146 11 11
  147 316 316
  148 26 26
  149 2 2
  150 1 1
  151 1 1
  154 1 1
  157 2 2
  158 999 999
  159 73 73
  161 2 2
  163 11 11
  164 2 2
  170 24 24
  171 4 4
  172 4 4
  174 11 11
  175 5 5
  176 3 3
  183 1 1
  186 1 1
  187 1 1
  188 2 2
  190 2 2
  191 1 1
  199 1 1
  200 2 2
  202 3 3
  203 10 10
  216 2 2
  217 2 2
  218 476 476
  219 54 54
  220 18 18
  232 133 133
  233 37 37
  234 10 10
  235 2 2
  242 1 1
  245 1 1
  246 6 6
  247 2 2
  260 27 27
  261 8 8
  262 1 1
//