ACCESSION: MSBNK-Kazusa-KZ000239
RECORD_TITLE: L-(-)-Threonine; GC-EI-TOF; MS; 3 TMS; BP:117
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01581_P000098

CH$NAME: L-Threonine
CH$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$LINK: KEGG C00188
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1392.4
AC$CHROMATOGRAPHY: RETENTION_TIME 629.063 sec

MS$FOCUSED_ION: BASE_PEAK 117
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0gb9-0930000000-045341234639d940688b
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  82 5 5
  83 5 5
  84 51 51
  85 33 33
  86 105 105
  87 94 94
  88 21 21
  89 13 13
  90 3 3
  91 2 2
  92 1 1
  95 2 2
  96 5 5
  97 5 5
  98 27 27
  99 20 20
  100 462 462
  101 753 753
  102 157 157
  103 99 99
  104 13 13
  105 18 18
  106 2 2
  107 2 2
  110 3 3
  111 2 2
  112 23 23
  113 12 12
  114 112 112
  115 99 99
  116 37 37
  117 999 999
  118 134 134
  119 74 74
  120 9 9
  121 2 2
  122 1 1
  124 1 1
  125 1 1
  126 4 4
  128 291 291
  129 299 299
  130 194 194
  131 192 192
  132 186 186
  133 218 218
  134 42 42
  135 25 25
  136 3 3
  137 1 1
  140 3 3
  141 1 1
  142 7 7
  143 7 7
  144 29 29
  145 10 10
  146 31 31
  147 521 521
  148 109 109
  149 74 74
  150 10 10
  151 4 4
  152 1 1
  154 1 1
  155 1 1
  156 9 9
  157 4 4
  158 29 29
  159 50 50
  160 46 46
  161 13 13
  162 6 6
  163 16 16
  164 3 3
  165 1 1
  170 1 1
  171 1 1
  172 19 19
  173 5 5
  174 27 27
  175 7 7
  176 10 10
  177 18 18
  178 3 3
  179 4 4
  184 1 1
  185 1 1
  186 18 18
  187 6 6
  188 13 13
  189 7 7
  190 7 7
  191 20 20
  192 4 4
  193 2 2
  194 1 1
  200 1 1
  201 1 1
  202 78 78
  203 90 90
  204 37 37
  205 12 12
  206 4 4
  207 2 2
  214 2 2
  216 7 7
  217 7 7
  218 570 570
  219 550 550
  220 165 165
  221 74 74
  222 14 14
  223 4 4
  224 1 1
  230 20 20
  231 8 8
  232 7 7
  233 2 2
  234 1 1
  246 1 1
  248 6 6
  249 2 2
  250 1 1
  276 3 3
  277 1 1
  278 1 1
  290 2 2
  291 160 160
  292 115 115
  293 48 48
  294 16 16
  295 3 3
  319 1 1
  320 22 22
  321 6 6
  322 3 3
//