ACCESSION: MSBNK-Kazusa-KZ000235
RECORD_TITLE: L-Norvaline; GC-EI-TOF; MS; x TMS; BP:144
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_01573_P000059

CH$NAME: L-Norvaline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 6600-40-4
CH$LINK: KEGG C01826
CH$LINK: INCHIKEY SNDPXSYFESPGGJ-BYPYZUCNSA-N

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 1266.7
AC$CHROMATOGRAPHY: RETENTION_TIME 540.963 sec

MS$FOCUSED_ION: BASE_PEAK 144
MS$FOCUSED_ION: DERIVATIVE_TYPE x TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0006-0900000000-a6657581da86b5e16b49
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  82 9 9
  83 6 6
  84 17 17
  85 14 14
  86 13 13
  87 10 10
  88 7 7
  89 4 4
  90 1 1
  91 2 2
  92 1 1
  93 2 2
  94 3 3
  95 1 1
  96 3 3
  97 3 3
  98 12 12
  99 9 9
  100 119 119
  101 24 24
  102 34 34
  103 45 45
  104 5 5
  105 9 9
  106 1 1
  107 3 3
  108 1 1
  110 16 16
  111 1 1
  112 6 6
  113 4 4
  114 34 34
  115 31 31
  116 10 10
  117 25 25
  118 6 6
  119 7 7
  120 1 1
  121 1 1
  126 2 2
  128 25 25
  129 10 10
  130 18 18
  131 21 21
  132 16 16
  133 36 36
  134 14 14
  135 2 2
  136 1 1
  141 1 1
  142 7 7
  143 4 4
  144 999 999
  145 140 140
  146 51 51
  147 196 196
  148 30 30
  149 16 16
  150 1 1
  156 22 22
  157 5 5
  158 8 8
  159 3 3
  160 2 2
  163 1 1
  172 3 3
  173 1 1
  174 5 5
  175 2 2
  176 1 1
  184 6 6
  202 6 6
  203 3 3
  204 1 1
  205 3 3
  216 1 1
  218 73 73
  219 19 19
  220 7 7
  221 1 1
  228 8 8
  246 10 10
  247 1 1
  248 1 1
//