ACCESSION: MSBNK-Osaka_Univ-OUF00334
RECORD_TITLE: L-Valine; GC-EI-TOF; MS; 1 TMS; n TMS; RT:310.593 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$CHROMATOGRAPHY: RETENTION_INDEX 1085.618
AC$CHROMATOGRAPHY: RETENTION_TIME 310.593 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0znj-1900000000-7c976d7c11a402db399f
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  85 135 135
  86 203 203
  87 555 555
  88 145 145
  89 61 61
  90 18 18
  91 199 199
  92 19 19
  93 35 35
  95 5 5
  97 12 12
  98 8 8
  99 1 1
  100 89 89
  101 16 16
  102 291 291
  103 850 850
  104 95 95
  105 15 15
  112 14 14
  113 138 138
  114 44 44
  115 11 11
  117 54 54
  118 51 51
  125 1 1
  128 452 452
  129 142 142
  130 886 886
  131 253 253
  132 68 68
  133 5 5
  143 21 21
  144 22 22
  146 999 999
  147 169 169
  148 51 51
  156 743 743
  157 196 196
  158 84 84
  159 30 30
  160 8 8
  163 1 1
  168 5 5
  174 602 602
  175 74 74
  176 24 24
  186 7 7
  194 2 2
  205 1 1
  209 1 1
  210 4 4
  212 1 1
  225 3 3
  258 1 1
  295 1 1
  319 7 7
  338 4 4
  340 5 5
  350 6 6
  384 1 1
  390 8 8
  398 7 7
  402 5 5
  405 1 1
  406 8 8
  407 12 12
  408 10 10
  409 1 1
  426 8 8
  430 1 1
  431 5 5
  454 1 1
  473 5 5
  474 5 5
  482 3 3
//