ACCESSION: MSBNK-Osaka_Univ-OUF00333
RECORD_TITLE: L-Valine; GC-EI-TOF; MS; 2 TMS; n TMS; RT:389.793 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 16414 32851 32852
CH$LINK: CHEMSPIDER 6050
CH$LINK: KEGG C00183 D00039
CH$LINK: PUBCHEM CID:6287
CH$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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1207.987
AC$CHROMATOGRAPHY: RETENTION_TIME 389.793 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0006-0910000000-f2491152816b9c5dc7ed
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  85 10 10
  86 25 25
  87 10 10
  88 5 5
  89 2 2
  90 1 1
  91 1 1
  92 1 1
  93 1 1
  96 3 3
  97 2 2
  98 9 9
  99 6 6
  100 138 138
  101 24 24
  102 14 14
  103 30 30
  104 4 4
  105 3 3
  110 2 2
  111 1 1
  112 10 10
  113 5 5
  114 21 21
  115 12 12
  116 5 5
  117 17 17
  118 5 5
  119 7 7
  120 1 1
  126 2 2
  128 29 29
  129 16 16
  130 23 23
  131 21 21
  132 28 28
  133 35 35
  134 7 7
  135 3 3
  142 9 9
  143 8 8
  144 999 999
  145 138 138
  146 55 55
  147 169 169
  148 30 30
  149 18 18
  150 2 2
  156 25 25
  157 5 5
  158 6 6
  159 5 5
  160 6 6
  161 1 1
  163 4 4
  172 1 1
  174 8 8
  175 1 1
  202 1 1
  203 8 8
  204 1 1
  218 152 152
  219 38 38
  220 16 16
  221 3 3
  230 1 1
  246 9 9
  247 1 1
//