ACCESSION: MSBNK-Osaka_Univ-OUF01005
RECORD_TITLE: L-Threonine; GC-EI-QQ; MS; 2 TBDMS; RT:664.86 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$NAME: L-Threonine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: CC(O)C(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
CH$LINK: CAS 72-19-5
CH$LINK: CHEBI 16857
CH$LINK: KEGG C00188
CH$LINK: KNAPSACK C00001394
CH$LINK: NIKKAJI J21.883I
CH$LINK: PUBCHEM 3488
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: COMPTOX DTXSID2046412

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7895A series GC system, Agilent Technologies
AC$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 1723.034
AC$CHROMATOGRAPHY: RETENTION_TIME 664.86 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C16H37NO3Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 347.23119
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0ffa-3921000000-05359581d7eb97866c8f
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  54 1 1
  55 3 3
  56 31 31
  57 23 23
  58 12 12
  59 39 39
  60 6 6
  61 9 9
  66 1 1
  68 1 1
  69 5 5
  70 5 5
  71 2 2
  73 785 785
  74 89 89
  75 194 194
  76 14 14
  77 9 9
  79 3 3
  81 6 6
  82 2 2
  83 3 3
  84 13 13
  85 15 15
  86 15 15
  87 30 30
  88 45 45
  89 7 7
  90 2 2
  93 1 1
  94 1 1
  96 1 1
  97 3 3
  98 14 14
  99 20 20
  100 15 15
  101 8 8
  102 14 14
  103 49 49
  104 7 7
  105 4 4
  107 2 2
  112 8 8
  113 6 6
  114 93 93
  115 127 127
  116 59 59
  117 26 26
  118 9 9
  119 15 15
  120 2 2
  121 2 2
  126 3 3
  127 2 2
  128 14 14
  130 999 999
  131 177 177
  132 121 121
  133 118 118
  134 26 26
  135 19 19
  136 3 3
  137 1 1
  140 4 4
  141 3 3
  142 33 33
  143 11 11
  144 16 16
  145 11 11
  147 371 371
  148 119 119
  149 73 73
  150 13 13
  151 5 5
  154 1 1
  155 2 2
  156 14 14
  158 182 182
  159 57 57
  160 43 43
  161 9 9
  162 6 6
  163 1 1
  170 17 17
  171 29 29
  172 182 182
  173 41 41
  174 22 22
  175 6 6
  176 4 4
  177 3 3
  184 1 1
  186 11 11
  188 503 503
  189 116 116
  190 34 34
  191 7 7
  198 2 2
  200 17 17
  201 4 4
  202 19 19
  203 5 5
  204 3 3
  207 2 2
  214 2 2
  216 14 14
  218 35 35
  219 8 8
  220 4 4
  228 2 2
  230 3 3
  231 2 2
  232 4 4
  233 2 2
  244 13 13
  246 226 226
  247 49 49
  248 21 21
  249 3 3
  259 1 1
  260 2 2
  262 61 61
  263 14 14
  264 6 6
  272 11 11
  273 4 4
  274 5 5
  275 1 1
  287 17 17
  288 45 45
  290 458 458
  291 107 107
  292 44 44
  293 7 7
  294 1 1
  302 342 342
  303 215 215
  304 71 71
  305 20 20
  306 4 4
  314 1 1
  316 2 2
  332 12 12
  333 3 3
  334 1 1
//