ACCESSION: MSBNK-Osaka_Univ-OUF00313
RECORD_TITLE: L-Kynurenine; GC-EI-TOF; MS; n TMS; RT:841.093 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$NAME: L-Kynurenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₂O₃
CH$EXACT_MASS: 208.08479
CH$SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)ccc1
CH$IUPAC: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
CH$LINK: CAS 2922-83-0
CH$LINK: CHEBI 16946
CH$LINK: CHEMSPIDER 141580
CH$LINK: KEGG C00328
CH$LINK: PUBCHEM CID:161166
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2187.101
AC$CHROMATOGRAPHY: RETENTION_TIME 841.093 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014l-0931000000-29fa7c323b035cb399d3
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  85 19 19
  86 57 57
  87 21 21
  88 16 16
  89 53 53
  90 41 41
  91 109 109
  92 68 68
  93 28 28
  94 13 13
  95 9 9
  96 6 6
  97 3 3
  98 12 12
  99 10 10
  100 319 319
  101 61 61
  102 51 51
  103 58 58
  104 18 18
  105 37 37
  106 19 19
  107 9 9
  108 4 4
  109 3 3
  110 4 4
  112 2 2
  113 4 4
  114 69 69
  115 60 60
  116 38 38
  117 111 111
  118 416 416
  119 82 82
  120 140 140
  121 27 27
  122 9 9
  123 6 6
  124 2 2
  125 1 1
  126 2 2
  127 2 2
  128 23 23
  129 20 20
  130 235 235
  131 94 94
  132 125 125
  133 113 113
  134 171 171
  135 56 56
  136 23 23
  137 5 5
  138 1 1
  140 1 1
  141 2 2
  142 17 17
  143 20 20
  144 40 40
  145 130 130
  146 122 122
  147 338 338
  148 172 172
  149 78 78
  150 178 178
  151 28 28
  152 27 27
  153 4 4
  154 4 4
  155 4 4
  156 14 14
  157 7 7
  158 28 28
  159 18 18
  160 35 35
  161 21 21
  162 39 39
  163 27 27
  164 19 19
  165 20 20
  166 5 5
  167 2 2
  168 1 1
  169 2 2
  170 6 6
  171 9 9
  172 30 30
  173 13 13
  174 326 326
  175 96 96
  176 91 91
  177 21 21
  178 24 24
  179 7 7
  180 3 3
  181 2 2
  182 3 3
  183 2 2
  184 10 10
  185 9 9
  186 12 12
  187 9 9
  188 28 28
  189 10 10
  190 28 28
  191 57 57
  192 999 999
  193 182 182
  194 60 60
  195 8 8
  196 2 2
  197 1 1
  198 2 2
  199 4 4
  200 7 7
  201 36 36
  202 114 114
  203 38 38
  204 23 23
  205 11 11
  206 17 17
  207 18 18
  208 136 136
  209 26 26
  210 9 9
  211 1 1
  212 1 1
  213 1 1
  214 3 3
  215 25 25
  216 67 67
  217 156 156
  218 832 832
  219 261 261
  220 78 78
  221 16 16
  222 4 4
  225 1 1
  227 1 1
  228 1 1
  229 8 8
  230 9 9
  231 7 7
  232 40 40
  233 30 30
  234 12 12
  235 11 11
  236 3 3
  237 1 1
  241 1 1
  242 1 1
  243 2 2
  244 3 3
  245 14 14
  246 17 17
  247 9 9
  248 6 6
  249 2 2
  250 2 2
  251 1 1
  252 1 1
  253 1 1
  255 1 1
  256 1 1
  257 1 1
  258 2 2
  259 3 3
  260 3 3
  261 4 4
  262 11 11
  263 5 5
  264 38 38
  265 13 13
  266 7 7
  267 2 2
  268 1 1
  269 1 1
  271 1 1
  272 1 1
  273 1 1
  274 3 3
  275 3 3
  276 4 4
  277 4 4
  278 5 5
  279 7 7
  280 5 5
  281 2 2
  282 1 1
  283 1 1
  284 1 1
  285 1 1
  288 2 2
  289 9 9
  290 16 16
  291 34 34
  292 15 15
  293 8 8
  294 2 2
  301 2 2
  302 3 3
  303 4 4
  304 9 9
  305 21 21
  306 23 23
  307 413 413
  308 134 134
  309 49 49
  310 11 11
  311 2 2
  317 2 2
  318 4 4
  319 30 30
  320 27 27
  321 10 10
  322 4 4
  323 1 1
  332 1 1
  333 3 3
  334 41 41
  335 20 20
  336 9 9
  337 2 2
  352 1 1
  365 1 1
  381 2 2
  382 2 2
  383 1 1
  391 1 1
  392 2 2
  393 1 1
  395 1 1
  408 1 1
  409 2 2
  410 1 1
  423 15 15
  424 102 102
  425 55 55
  426 23 23
  427 8 8
  428 2 2
//