ACCESSION: MSBNK-Osaka_Univ-OUF01002
RECORD_TITLE: L-Valine; GC-EI-QQ; MS; 2 TBDMS; RT:621.9 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$SMILES: CC(C)C(N)C(O)=O
CH$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
CH$LINK: KEGG C00183
CH$LINK: KNAPSACK C00001398
CH$LINK: NIKKAJI J9.179K
CH$LINK: PUBCHEM 3483
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40883233

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7892A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1643.007
AC$CHROMATOGRAPHY: RETENTION_TIME 621.9 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C17H39NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 345.25193
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-000i-2920000000-1628d46d5520c5f20de8
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  52 1 1
  55 4 4
  56 4 4
  57 7 7
  58 5 5
  59 21 21
  60 3 3
  61 1 1
  66 1 1
  68 2 2
  69 3 3
  70 2 2
  73 280 280
  74 28 28
  75 37 37
  76 3 3
  77 4 4
  79 5 5
  81 2 2
  82 3 3
  83 2 2
  84 2 2
  85 6 6
  86 6 6
  87 3 3
  88 2 2
  93 1 1
  97 2 2
  98 3 3
  99 7 7
  100 6 6
  101 5 5
  102 4 4
  103 31 31
  104 3 3
  105 2 2
  108 2 2
  112 4 4
  113 2 2
  114 17 17
  115 26 26
  117 10 10
  118 3 3
  119 5 5
  120 1 1
  126 2 2
  128 28 28
  129 18 18
  130 17 17
  131 9 9
  132 25 25
  133 45 45
  134 9 9
  135 5 5
  142 13 13
  143 6 6
  144 3 3
  145 10 10
  147 230 230
  148 38 38
  149 24 24
  150 2 2
  151 1 1
  156 37 37
  157 7 7
  158 4 4
  159 4 4
  160 18 18
  161 4 4
  162 2 2
  170 8 8
  171 3 3
  172 2 2
  173 2 2
  174 7 7
  175 2 2
  176 1 1
  184 6 6
  186 999 999
  187 159 159
  188 47 47
  189 20 20
  190 4 4
  191 2 2
  198 3 3
  202 3 3
  203 1 1
  207 1 1
  214 2 2
  216 12 12
  217 3 3
  218 5 5
  219 1 1
  231 1 1
  244 1 1
  245 5 5
  246 2 2
  258 1 1
  260 228 228
  261 56 56
  262 22 22
  263 4 4
  272 2 2
  281 3 3
  288 215 215
  289 50 50
  290 21 21
  291 3 3
  302 84 84
  303 21 21
  304 9 9
  330 10 10
  331 2 2
  332 1 1
//