ACCESSION: MSBNK-Kazusa-KZ000159
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_04870_P000023

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 723.269 sec

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

PK$SPLASH: splash10-0a4i-0900000000-7033b5fdcd4216168462
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 3 3
  84 14 14
  85 6 6
  86 31 31
  87 6 6
  88 3 3
  89 2 2
  91 1 1
  93 1 1
  94 1 1
  95 1 1
  96 4 4
  97 2 2
  98 5 5
  99 9 9
  100 83 83
  101 14 14
  102 189 189
  103 35 35
  104 7 7
  105 4 4
  110 1 1
  111 1 1
  112 3 3
  113 2 2
  114 5 5
  115 28 28
  116 38 38
  117 15 15
  118 3 3
  119 4 4
  126 2 2
  127 1 1
  128 18 18
  129 6 6
  130 29 29
  131 15 15
  132 15 15
  133 29 29
  134 5 5
  135 2 2
  142 16 16
  143 4 4
  144 3 3
  145 1 1
  146 3 3
  147 92 92
  148 15 15
  149 7 7
  156 5 5
  157 3 3
  158 999 999
  159 119 119
  160 34 34
  161 3 3
  163 1 1
  170 8 8
  171 2 2
  172 1 1
  174 3 3
  175 1 1
  176 2 2
  177 2 2
  188 1 1
  202 1 1
  203 2 2
  204 1 1
  218 22 22
  219 4 4
  220 1 1
  231 1 1
  232 29 29
  233 7 7
  234 2 2
  260 6 6
  261 1 1
//