ACCESSION: MSBNK-Kazusa-KZ000051
RECORD_TITLE: L-Norleucine; 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_01572_P000028

CH$NAME: L-Norleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 327-57-1
CH$LINK: KEGG C01933
CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID70883362

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 1341.3
AC$CHROMATOGRAPHY: RETENTION_TIME 595.244 sec

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

PK$SPLASH: splash10-0a4i-0900000000-b9e660e9ed085e0a2756
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  82 7 7
  83 4 4
  84 20 20
  85 12 12
  86 45 45
  87 10 10
  88 4 4
  89 3 3
  93 1 1
  94 1 1
  95 1 1
  96 5 5
  97 3 3
  98 13 13
  99 4 4
  100 93 93
  101 18 18
  102 39 39
  103 26 26
  104 4 4
  105 5 5
  106 1 1
  110 2 2
  111 1 1
  112 5 5
  113 3 3
  114 42 42
  115 27 27
  116 8 8
  117 14 14
  118 4 4
  119 5 5
  120 1 1
  126 2 2
  127 1 1
  128 22 22
  129 10 10
  130 20 20
  131 19 19
  132 19 19
  133 35 35
  134 7 7
  135 3 3
  142 8 8
  143 3 3
  144 4 4
  145 1 1
  146 4 4
  147 112 112
  148 19 19
  149 11 11
  150 1 1
  156 6 6
  157 3 3
  158 999 999
  159 149 149
  160 47 47
  161 5 5
  162 1 1
  163 1 1
  170 12 12
  171 3 3
  172 2 2
  174 4 4
  175 1 1
  176 1 1
  186 3 3
  187 1 1
  188 1 1
  202 2 2
  203 2 2
  216 1 1
  218 21 21
  219 4 4
  220 1 1
  232 28 28
  233 8 8
  234 3 3
  260 6 6
  261 1 1
//