ACCESSION: MSBNK-Kazusa-KZ000049
RECORD_TITLE: L-Leucine; 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_01568_P000090

CH$NAME: L-Leucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)C[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 61-90-5
CH$LINK: KEGG C00123
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023203

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 1291.2
AC$CHROMATOGRAPHY: RETENTION_TIME 564.162 sec

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

PK$SPLASH: splash10-0pb9-0900000000-c0176b3cef05fc597576
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  82 10 10
  83 8 8
  84 35 35
  85 15 15
  86 67 67
  87 17 17
  88 8 8
  89 5 5
  90 1 1
  91 1 1
  94 2 2
  95 2 2
  96 8 8
  97 6 6
  98 12 12
  99 20 20
  100 222 222
  101 47 47
  102 443 443
  103 104 104
  104 22 22
  105 14 14
  106 1 1
  107 1 1
  110 4 4
  111 2 2
  112 7 7
  113 7 7
  114 14 14
  115 68 68
  116 88 88
  117 42 42
  118 11 11
  119 12 12
  120 2 2
  121 1 1
  122 1 1
  123 1 1
  124 1 1
  125 1 1
  126 5 5
  127 2 2
  128 48 48
  129 21 21
  130 80 80
  131 42 42
  132 43 43
  133 80 80
  134 15 15
  135 7 7
  136 1 1
  137 1 1
  138 1 1
  139 1 1
  140 2 2
  141 1 1
  142 36 36
  143 10 10
  144 9 9
  145 3 3
  146 9 9
  147 268 268
  148 43 43
  149 20 20
  150 2 2
  156 5 5
  157 3 3
  158 999 999
  159 210 210
  160 75 75
  161 9 9
  162 1 1
  163 3 3
  170 26 26
  171 9 9
  172 6 6
  173 2 2
  174 13 13
  175 4 4
  176 8 8
  177 8 8
  178 2 2
  184 1 1
  186 3 3
  187 1 1
  188 4 4
  189 1 1
  190 1 1
  202 3 3
  203 6 6
  204 4 4
  205 1 1
  216 2 2
  217 1 1
  218 78 78
  219 19 19
  220 7 7
  221 1 1
  230 1 1
  231 5 5
  232 105 105
  233 35 35
  234 15 15
  235 3 3
  260 36 36
  261 8 8
  262 3 3
//