ACCESSION: MSBNK-Kazusa-KZ000233
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_04867_P000030

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 761.118 sec

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

PK$SPLASH: splash10-0a4i-0920000000-599e61f8ccdb6525c7a9
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  82 5 5
  83 4 4
  84 14 14
  85 11 11
  86 29 29
  87 10 10
  88 4 4
  89 2 2
  90 9 9
  91 1 1
  92 1 1
  95 1 1
  96 8 8
  97 6 6
  98 12 12
  99 8 8
  100 149 149
  101 35 35
  102 85 85
  103 28 28
  104 6 6
  105 6 6
  110 1 1
  112 5 5
  113 3 3
  114 22 22
  115 13 13
  116 9 9
  117 12 12
  118 5 5
  119 5 5
  120 1 1
  126 3 3
  127 2 2
  128 24 24
  129 20 20
  130 23 23
  131 22 22
  132 33 33
  133 43 43
  134 10 10
  135 5 5
  140 1 1
  142 18 18
  143 15 15
  144 8 8
  145 2 2
  146 9 9
  147 153 153
  148 30 30
  149 19 19
  150 1 1
  152 1 1
  157 1 1
  158 999 999
  159 167 167
  160 86 86
  161 11 11
  162 1 1
  163 5 5
  164 2 2
  170 15 15
  171 5 5
  172 2 2
  173 1 1
  174 5 5
  175 1 1
  176 2 2
  177 1 1
  186 1 1
  192 1 1
  202 1 1
  203 7 7
  204 2 2
  205 1 1
  216 4 4
  217 2 2
  218 396 396
  219 79 79
  220 46 46
  221 7 7
  222 1 1
  232 27 27
  233 20 20
  234 9 9
  235 3 3
  261 1 1
  262 1 1
//