ACCESSION: MSBNK-Kazusa-KZ000158
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_05061_P000028

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 562.863 sec

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

PK$SPLASH: splash10-0a4i-0900000000-eb7cee37b9d78694010c
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 3 3
  84 17 17
  85 7 7
  86 52 52
  87 9 9
  88 3 3
  89 2 2
  90 1 1
  94 1 1
  96 4 4
  97 2 2
  98 5 5
  99 9 9
  100 102 102
  101 18 18
  102 223 223
  103 44 44
  104 11 11
  105 6 6
  110 2 2
  111 1 1
  112 3 3
  113 3 3
  114 6 6
  115 34 34
  116 46 46
  117 17 17
  118 5 5
  119 5 5
  120 1 1
  124 1 1
  126 2 2
  127 1 1
  128 20 20
  129 8 8
  130 32 32
  131 19 19
  132 18 18
  133 35 35
  134 7 7
  135 3 3
  136 1 1
  140 1 1
  141 1 1
  142 22 22
  143 5 5
  144 5 5
  145 1 1
  146 4 4
  147 125 125
  148 21 21
  149 11 11
  150 1 1
  156 6 6
  157 3 3
  158 999 999
  159 150 150
  160 46 46
  161 4 4
  163 1 1
  170 10 10
  171 3 3
  172 2 2
  173 1 1
  174 4 4
  175 1 1
  176 3 3
  177 2 2
  188 1 1
  202 1 1
  203 2 2
  204 1 1
  216 1 1
  218 26 26
  219 6 6
  220 2 2
  231 2 2
  232 32 32
  233 8 8
  234 3 3
  260 8 8
  261 1 1
//