ACCESSION: MSBNK-Kazusa-KZ000241
RECORD_TITLE: L-Valine; GC-EI-TOF; MS; 2 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_01584_P000072

CH$NAME: L-Valine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 72-18-4
CH$LINK: KEGG C00183
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40883233

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 1239.3
AC$CHROMATOGRAPHY: RETENTION_TIME 523.063 sec

MS$FOCUSED_ION: BASE_PEAK 144
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0006-0920000000-7892bb9d4d9afcc23410
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  82 19 19
  83 15 15
  84 19 19
  85 20 20
  86 40 40
  87 12 12
  88 5 5
  89 1 1
  90 1 1
  91 1 1
  92 1 1
  93 2 2
  94 1 1
  95 1 1
  96 4 4
  97 2 2
  98 17 17
  99 8 8
  100 231 231
  101 39 39
  102 22 22
  103 65 65
  104 5 5
  105 7 7
  107 1 1
  108 1 1
  109 1 1
  110 5 5
  111 2 2
  112 13 13
  113 6 6
  114 33 33
  115 18 18
  116 6 6
  117 22 22
  118 6 6
  119 7 7
  120 1 1
  126 3 3
  128 38 38
  129 26 26
  130 27 27
  131 27 27
  132 36 36
  133 46 46
  134 6 6
  135 2 2
  142 3 3
  143 5 5
  144 999 999
  145 132 132
  146 53 53
  147 308 308
  148 37 37
  149 21 21
  150 4 4
  156 49 49
  157 8 8
  158 11 11
  159 9 9
  160 13 13
  161 3 3
  162 1 1
  163 10 10
  164 2 2
  172 3 3
  174 10 10
  175 2 2
  176 1 1
  186 1 1
  189 1 1
  190 1 1
  202 1 1
  203 10 10
  204 2 2
  218 374 374
  219 80 80
  220 37 37
  221 3 3
  222 1 1
  228 1 1
  231 1 1
  246 25 25
  247 4 4
  248 2 2
//