ACCESSION: MSBNK-RIKEN-PR010061
RECORD_TITLE: L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Isoleucine
CH$NAME: 2-Amino-3-methylvaleric acid
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$LINK: CHEBI 17191
CH$LINK: CHEMPDB ILE
CH$LINK: KEGG C00407
CH$LINK: NIKKAJI J2.818E
CH$LINK: PUBCHEM 3697
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1286.7
AC$CHROMATOGRAPHY: RETENTION_TIME 311.392 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H29NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 275.17368
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-05fr-8910000000-dbb33e0f02ac2ca5fedd
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  60 22 22
  61 17 17
  62 1 1
  63 1 1
  65 1 1
  66 7 7
  67 2 2
  69 24 24
  70 13 13
  71 7 7
  73 999 999
  74 111 111
  75 81 81
  76 7 7
  77 7 7
  80 1 1
  81 1 1
  82 3 3
  83 3 3
  84 13 13
  85 8 8
  86 43 43
  87 7 7
  88 3 3
  89 2 2
  90 9 9
  91 1 1
  96 6 6
  97 5 5
  98 9 9
  99 7 7
  100 139 139
  101 26 26
  102 44 44
  103 22 22
  104 3 3
  105 4 4
  110 1 1
  111 1 1
  112 4 4
  113 2 2
  114 21 21
  115 11 11
  116 9 9
  117 13 13
  118 4 4
  119 6 6
  126 2 2
  127 1 1
  128 17 17
  129 8 8
  130 15 15
  131 15 15
  132 22 22
  133 28 28
  134 6 6
  135 2 2
  142 14 14
  143 9 9
  144 4 4
  145 1 1
  146 6 6
  147 107 107
  148 18 18
  149 9 9
  150 1 1
  156 4 4
  157 1 1
  158 710 710
  159 121 121
  160 41 41
  161 4 4
  163 3 3
  170 12 12
  171 2 2
  172 1 1
  174 3 3
  175 1 1
  188 1 1
  203 6 6
  204 1 1
  216 1 1
  218 166 166
  219 36 36
  220 16 16
  221 2 2
  232 35 35
  233 12 12
  234 5 5
  235 1 1
  246 1 1
  260 9 9
  261 2 2
//