ACCESSION: MSBNK-Kazusa-KZ000240
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_P000071

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 1238.9
AC$CHROMATOGRAPHY: RETENTION_TIME 522.763 sec

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

PK$SPLASH: splash10-0006-0910000000-23bfcf2795f71f458bda
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  82 12 12
  83 9 9
  84 16 16
  85 13 13
  86 31 31
  87 11 11
  88 6 6
  89 4 4
  90 1 1
  96 4 4
  97 3 3
  98 10 10
  99 8 8
  100 162 162
  101 33 33
  102 18 18
  103 31 31
  104 4 4
  105 5 5
  106 1 1
  108 1 1
  110 2 2
  111 1 1
  112 11 11
  113 5 5
  114 23 23
  115 12 12
  116 5 5
  117 15 15
  118 5 5
  119 6 6
  120 1 1
  121 1 1
  126 1 1
  128 26 26
  129 15 15
  130 15 15
  131 18 18
  132 25 25
  133 31 31
  134 6 6
  135 3 3
  142 11 11
  143 6 6
  144 999 999
  145 188 188
  146 80 80
  147 245 245
  148 48 48
  149 28 28
  150 2 2
  151 1 1
  156 28 28
  157 7 7
  158 5 5
  159 7 7
  160 7 7
  161 2 2
  163 5 5
  172 2 2
  174 6 6
  175 2 2
  202 1 1
  203 6 6
  204 1 1
  218 204 204
  219 56 56
  220 30 30
  221 6 6
  222 1 1
  230 1 1
  246 10 10
  247 3 3
  248 1 1
//