ACCESSION: MSBNK-RIKEN-PR010034
RECORD_TITLE: L-Leucine; 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$NAME: L-Leucine
CH$NAME: 2-Amino-4-methylvaleric acid
CH$NAME: (2S)-alpha-Leucine
CH$NAME: (2S)-alpha-2-Amino-4-methylvaleric acid
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$LINK: CHEBI 15603
CH$LINK: CHEMPDB LEU
CH$LINK: KEGG C00123
CH$LINK: NIKKAJI J1.167C
CH$LINK: PUBCHEM 3423
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1265
AC$CHROMATOGRAPHY: RETENTION_TIME 304.329 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$SPLASH: splash10-05fr-7900000000-e3b993b282ec2115b484
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  60 21 21
  61 19 19
  62 1 1
  63 1 1
  66 7 7
  67 3 3
  69 3 3
  70 16 16
  71 7 7
  72 24 24
  73 999 999
  74 104 104
  75 86 86
  76 8 8
  77 13 13
  78 1 1
  79 1 1
  80 1 1
  81 1 1
  82 3 3
  83 2 2
  84 12 12
  85 5 5
  86 30 30
  87 6 6
  88 3 3
  89 2 2
  93 1 1
  94 1 1
  95 1 1
  96 4 4
  97 2 2
  98 4 4
  99 8 8
  100 94 94
  101 16 16
  102 208 208
  103 40 40
  104 9 9
  105 5 5
  110 1 1
  112 2 2
  113 2 2
  114 5 5
  115 29 29
  116 43 43
  117 18 18
  118 4 4
  119 5 5
  126 2 2
  128 19 19
  129 7 7
  130 30 30
  131 17 17
  132 17 17
  133 33 33
  134 7 7
  135 3 3
  142 15 15
  143 4 4
  144 3 3
  145 1 1
  146 3 3
  147 104 104
  148 16 16
  149 8 8
  156 2 2
  157 2 2
  158 824 824
  159 132 132
  160 41 41
  161 3 3
  163 1 1
  170 9 9
  171 2 2
  172 1 1
  174 4 4
  175 1 1
  176 2 2
  177 3 3
  186 1 1
  188 1 1
  203 2 2
  204 1 1
  216 1 1
  218 32 32
  219 8 8
  220 3 3
  231 2 2
  232 40 40
  233 11 11
  234 4 4
  260 14 14
  261 3 3
  262 1 1
//