ACCESSION: MSBNK-Osaka_Univ-OUF00112
RECORD_TITLE: DL-Allothreonine; GC-EI-TOF; MS; n TMS; RT:489.344 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$NAME: DL-Allothreonine
CH$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$LINK: CAS 144-98-9
CH$LINK: CHEBI 32826
CH$LINK: CHEMSPIDER 81824
CH$LINK: KEGG C12317
CH$LINK: PUBCHEM 6971050 90624
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-PWNYCUMCSA-N
CH$LINK: COMPTOX DTXSID40179542

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$CHROMATOGRAPHY: RETENTION_INDEX 1379.445
AC$CHROMATOGRAPHY: RETENTION_TIME 489.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gb9-0930000000-cdda47eca274147bb7fc
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 95 95
  87 79 79
  88 19 19
  89 12 12
  90 3 3
  91 1 1
  92 2 2
  93 2 2
  94 2 2
  95 1 1
  96 4 4
  97 6 6
  98 26 26
  99 36 36
  100 383 383
  101 790 790
  102 134 134
  103 86 86
  104 11 11
  105 15 15
  107 1 1
  111 4 4
  112 15 15
  113 9 9
  114 83 83
  115 72 72
  116 37 37
  117 999 999
  118 124 124
  119 69 69
  120 7 7
  121 4 4
  125 1 1
  126 3 3
  127 4 4
  128 140 140
  129 261 261
  130 151 151
  131 167 167
  132 164 164
  133 185 185
  134 39 39
  135 21 21
  136 2 2
  139 1 1
  140 1 1
  141 1 1
  142 5 5
  143 9 9
  144 26 26
  145 10 10
  146 25 25
  147 488 488
  148 89 89
  149 59 59
  150 9 9
  151 2 2
  154 1 1
  155 5 5
  156 7 7
  157 5 5
  158 28 28
  159 42 42
  160 38 38
  161 10 10
  162 1 1
  163 11 11
  164 1 1
  165 2 2
  167 1 1
  169 2 2
  170 1 1
  172 17 17
  173 4 4
  174 23 23
  175 5 5
  176 10 10
  177 15 15
  178 3 3
  186 13 13
  187 4 4
  188 12 12
  189 6 6
  190 8 8
  191 20 20
  192 3 3
  193 1 1
  200 1 1
  202 72 72
  203 97 97
  204 37 37
  205 12 12
  206 4 4
  207 2 2
  214 2 2
  216 5 5
  217 8 8
  218 384 384
  219 596 596
  220 140 140
  221 70 70
  222 11 11
  223 3 3
  230 16 16
  231 8 8
  232 7 7
  233 4 4
  246 1 1
  248 5 5
  276 2 2
  277 1 1
  290 2 2
  291 153 153
  292 94 94
  293 42 42
  294 13 13
  295 1 1
  296 2 2
  320 24 24
  321 7 7
  322 1 1
  418 1 1
  446 1 1
//