ACCESSION: MSBNK-RIKEN-PR010069
RECORD_TITLE: L-Threonine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Threonine
CH$NAME: 2-Amino-3-hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: C[C@H](O)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
CH$LINK: CAS 72-19-5
CH$LINK: CHEBI 16857
CH$LINK: CHEMPDB THR
CH$LINK: KEGG C00188
CH$LINK: NIKKAJI J21.883I
CH$LINK: PUBCHEM 3488
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N
CH$LINK: COMPTOX DTXSID10183151

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$CHROMATOGRAPHY: RETENTION_INDEX 1375.4
AC$CHROMATOGRAPHY: RETENTION_TIME 337.759 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 335.17682
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00xr-8940000000-61137c228f750ff5411e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  60 15 15
  61 16 16
  62 1 1
  63 1 1
  66 6 6
  67 1 1
  69 2 2
  70 8 8
  71 6 6
  72 25 25
  73 999 999
  74 95 95
  75 100 100
  76 9 9
  77 18 18
  78 1 1
  79 2 2
  82 1 1
  83 1 1
  84 14 14
  85 8 8
  86 23 23
  87 19 19
  88 3 3
  89 2 2
  93 1 1
  96 1 1
  97 1 1
  98 5 5
  99 4 4
  100 106 106
  101 238 238
  102 35 35
  103 21 21
  104 2 2
  105 3 3
  112 4 4
  113 2 2
  114 24 24
  115 19 19
  116 9 9
  117 300 300
  118 33 33
  119 17 17
  120 1 1
  126 1 1
  127 1 1
  128 70 70
  129 79 79
  130 40 40
  131 42 42
  132 37 37
  133 45 45
  134 8 8
  135 4 4
  142 1 1
  143 1 1
  144 5 5
  145 2 2
  146 7 7
  147 134 134
  148 22 22
  149 15 15
  150 1 1
  156 2 2
  157 1 1
  158 5 5
  159 10 10
  160 8 8
  161 2 2
  162 1 1
  163 3 3
  172 4 4
  173 1 1
  174 5 5
  175 1 1
  176 3 3
  177 3 3
  186 4 4
  187 1 1
  188 3 3
  189 1 1
  190 2 2
  191 6 6
  192 1 1
  202 22 22
  203 25 25
  204 9 9
  205 3 3
  206 1 1
  216 1 1
  217 2 2
  218 196 196
  219 206 206
  220 47 47
  221 20 20
  222 3 3
  230 5 5
  231 2 2
  232 1 1
  248 1 1
  276 1 1
  291 56 56
  292 36 36
  293 14 14
  294 4 4
  295 1 1
  320 9 9
  321 2 2
  322 1 1
//