ACCESSION: MSBNK-Kazusa-KZ000232
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_05059_P000028

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 578.878 sec

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

PK$SPLASH: splash10-0a4i-0910000000-de9162d149073d0e2a37
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  82 5 5
  83 3 3
  84 23 23
  85 13 13
  86 72 72
  87 12 12
  88 5 5
  89 2 2
  90 13 13
  91 2 2
  92 1 1
  94 1 1
  95 1 1
  96 6 6
  97 5 5
  98 10 10
  99 8 8
  100 166 166
  101 29 29
  102 55 55
  103 27 27
  104 4 4
  105 5 5
  110 2 2
  111 1 1
  112 6 6
  113 3 3
  114 24 24
  115 14 14
  116 12 12
  117 14 14
  118 4 4
  119 6 6
  120 1 1
  121 1 1
  124 1 1
  126 3 3
  127 2 2
  128 23 23
  129 18 18
  130 21 21
  131 20 20
  132 28 28
  133 34 34
  134 6 6
  135 2 2
  140 1 1
  142 22 22
  143 12 12
  144 6 6
  145 1 1
  146 10 10
  147 150 150
  148 26 26
  149 15 15
  150 2 2
  156 10 10
  157 4 4
  158 999 999
  159 154 154
  160 50 50
  161 6 6
  162 1 1
  163 5 5
  164 1 1
  170 15 15
  171 3 3
  172 2 2
  173 1 1
  174 4 4
  175 1 1
  176 1 1
  188 1 1
  192 1 1
  203 6 6
  204 1 1
  216 1 1
  217 1 1
  218 136 136
  219 27 27
  220 12 12
  221 1 1
  232 35 35
  233 11 11
  234 4 4
  235 1 1
  246 1 1
  260 6 6
  261 1 1
//