ACCESSION: MSBNK-Osaka_Univ-OUF00052
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; GC-EI-TOF; MS; n TMS; RT:919.235 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$NAME: 3-Hydroxy-DL-kynurenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₂O₄
CH$EXACT_MASS: 224.07971
CH$SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1
CH$IUPAC: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
CH$LINK: CAS 484-78-6
CH$LINK: CHEBI 1547
CH$LINK: CHEMSPIDER 87
CH$LINK: KEGG C02794
CH$LINK: PUBCHEM CID:89
CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2418.185
AC$CHROMATOGRAPHY: RETENTION_TIME 919.235 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0692000000-b9c2999ae2687722738c
PK$NUM_PEAK: 287
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 26 26
  87 12 12
  88 8 8
  89 20 20
  90 8 8
  91 11 11
  92 7 7
  93 7 7
  94 4 4
  95 6 6
  96 2 2
  97 2 2
  98 4 4
  99 6 6
  100 200 200
  101 35 35
  102 27 27
  103 45 45
  104 17 17
  105 15 15
  106 14 14
  107 5 5
  108 3 3
  109 9 9
  110 4 4
  111 2 2
  112 2 2
  113 3 3
  114 15 15
  115 25 25
  116 22 22
  117 24 24
  118 10 10
  119 13 13
  120 9 9
  121 7 7
  122 4 4
  123 3 3
  124 1 1
  125 6 6
  126 2 2
  127 2 2
  128 8 8
  129 9 9
  130 92 92
  131 44 44
  132 47 47
  133 60 60
  134 27 27
  135 23 23
  136 46 46
  137 18 18
  138 5 5
  139 1 1
  140 2 2
  141 3 3
  142 12 12
  143 6 6
  144 11 11
  145 7 7
  146 17 17
  147 206 206
  148 56 56
  149 35 35
  150 31 31
  151 10 10
  152 4 4
  153 2 2
  154 2 2
  155 1 1
  156 4 4
  157 4 4
  158 9 9
  159 26 26
  160 22 22
  161 12 12
  162 25 25
  163 20 20
  164 55 55
  165 22 22
  166 15 15
  167 3 3
  168 1 1
  169 2 2
  170 7 7
  171 4 4
  172 22 22
  173 12 12
  174 41 41
  175 20 20
  176 22 22
  177 9 9
  178 20 20
  179 13 13
  180 6 6
  181 4 4
  182 3 3
  183 1 1
  184 3 3
  185 4 4
  186 7 7
  187 7 7
  188 17 17
  189 35 35
  190 255 255
  191 78 78
  192 139 139
  193 32 32
  194 14 14
  195 4 4
  196 2 2
  197 1 1
  198 6 6
  199 2 2
  200 6 6
  201 8 8
  202 55 55
  203 25 25
  204 24 24
  205 12 12
  206 61 61
  207 26 26
  208 41 41
  209 11 11
  210 3 3
  211 1 1
  213 1 1
  214 8 8
  215 14 14
  216 24 24
  217 43 43
  218 999 999
  219 217 217
  220 110 110
  221 22 22
  222 24 24
  223 11 11
  224 5 5
  225 1 1
  227 2 2
  228 2 2
  229 1 1
  230 5 5
  231 6 6
  232 16 16
  233 29 29
  234 31 31
  235 12 12
  236 12 12
  237 4 4
  238 3 3
  239 1 1
  241 1 1
  242 1 1
  243 3 3
  244 4 4
  245 5 5
  246 25 25
  247 14 14
  248 15 15
  249 9 9
  250 7 7
  251 5 5
  252 3 3
  253 2 2
  254 1 1
  255 1 1
  256 1 1
  257 1 1
  258 2 2
  259 4 4
  260 6 6
  261 4 4
  262 10 10
  263 7 7
  264 26 26
  265 17 17
  266 9 9
  267 3 3
  268 1 1
  271 1 1
  272 1 1
  273 4 4
  274 9 9
  275 6 6
  276 6 6
  277 4 4
  278 10 10
  279 22 22
  280 463 463
  281 184 184
  282 67 67
  283 17 17
  284 3 3
  285 1 1
  286 1 1
  287 2 2
  288 6 6
  289 17 17
  290 86 86
  291 59 59
  292 26 26
  293 11 11
  294 9 9
  295 18 18
  296 20 20
  297 10 10
  298 3 3
  299 2 2
  300 1 1
  301 1 1
  302 3 3
  303 6 6
  304 11 11
  305 47 47
  306 139 139
  307 104 104
  308 45 45
  309 15 15
  310 3 3
  311 1 1
  315 1 1
  317 4 4
  318 6 6
  319 5 5
  320 3 3
  321 8 8
  322 8 8
  323 10 10
  324 5 5
  325 1 1
  332 2 2
  333 6 6
  334 8 8
  335 4 4
  336 2 2
  347 1 1
  349 2 2
  350 2 2
  351 3 3
  352 16 16
  353 10 10
  354 5 5
  355 2 2
  362 1 1
  363 1 1
  364 1 1
  365 1 1
  366 2 2
  367 2 2
  368 2 2
  370 1 1
  377 4 4
  378 14 14
  379 23 23
  380 47 47
  381 31 31
  382 14 14
  383 4 4
  384 1 1
  392 1 1
  393 5 5
  394 9 9
  395 37 37
  396 26 26
  397 12 12
  398 4 4
  399 1 1
  405 1 1
  406 5 5
  407 15 15
  408 15 15
  409 8 8
  410 3 3
  411 1 1
  421 8 8
  422 31 31
  423 32 32
  424 18 18
  425 8 8
  426 3 3
  427 1 1
  468 1 1
  497 3 3
  498 3 3
  499 1 1
//