ACCESSION: MSBNK-Osaka_Univ-OUF00331
RECORD_TITLE: L-(-)-Threonine; GC-EI-TOF; MS; n TMS; RT:485.894 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$NAME: L-(-)-Threonine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O
CH$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 32822 32820 16857
CH$LINK: CHEMSPIDER 6051
CH$LINK: KEGG C00188 D00041
CH$LINK: PUBCHEM CID:6288
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: COMPTOX DTXSID2046412

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$CHROMATOGRAPHY: RETENTION_INDEX 1373.251
AC$CHROMATOGRAPHY: RETENTION_TIME 485.894 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0gb9-0930000000-08f448150a2533471625
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  85 37 37
  86 100 100
  87 91 91
  88 21 21
  89 13 13
  90 3 3
  91 2 2
  92 3 3
  93 2 2
  94 2 2
  95 2 2
  96 3 3
  97 4 4
  98 26 26
  99 24 24
  100 405 405
  101 784 784
  102 143 143
  103 90 90
  104 12 12
  105 16 16
  107 1 1
  110 3 3
  111 1 1
  112 20 20
  113 12 12
  114 102 102
  115 87 87
  116 42 42
  117 999 999
  118 126 126
  119 69 69
  120 10 10
  121 3 3
  126 4 4
  127 6 6
  128 243 243
  129 280 280
  130 196 196
  131 183 183
  132 182 182
  133 212 212
  134 44 44
  135 24 24
  136 2 2
  140 2 2
  141 1 1
  142 7 7
  143 12 12
  144 27 27
  145 11 11
  146 38 38
  147 530 530
  148 97 97
  149 68 68
  150 9 9
  151 3 3
  156 10 10
  157 6 6
  158 31 31
  159 43 43
  160 39 39
  161 11 11
  162 5 5
  163 14 14
  164 2 2
  172 20 20
  173 3 3
  174 28 28
  175 8 8
  176 10 10
  177 18 18
  178 4 4
  179 1 1
  186 19 19
  187 5 5
  188 15 15
  189 8 8
  190 7 7
  191 24 24
  192 4 4
  193 1 1
  200 2 2
  201 1 1
  202 84 84
  203 105 105
  204 40 40
  205 16 16
  206 4 4
  207 2 2
  214 1 1
  215 1 1
  216 8 8
  217 12 12
  218 646 646
  219 678 678
  220 169 169
  221 76 76
  222 13 13
  223 4 4
  225 1 1
  230 22 22
  231 8 8
  232 8 8
  233 1 1
  244 1 1
  246 1 1
  248 6 6
  276 2 2
  290 1 1
  291 153 153
  292 108 108
  293 48 48
  294 16 16
  295 4 4
  320 28 28
  321 8 8
  322 2 2
//