ACCESSION: MSBNK-Osaka_Univ-OUF00491
RECORD_TITLE: Xanthurenic acid; GC-EI-TOF; MS; n TMS; RT:866.388 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$NAME: Xanthurenate
CH$NAME: Xanthurenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₇NO₄
CH$EXACT_MASS: 205.03751
CH$SMILES: OC(=O)c(c1)nc(c(O)2)c(ccc2)c(O)1
CH$IUPAC: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
CH$LINK: CAS 59-00-7
CH$LINK: CHEBI 217069
CH$LINK: CHEMSPIDER 5497
CH$LINK: KEGG C02470
CH$LINK: PUBCHEM CID:5699
CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90207728

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$CHROMATOGRAPHY: RETENTION_INDEX 2259.841
AC$CHROMATOGRAPHY: RETENTION_TIME 866.388 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0563900000-9a574c7d3effa0b19274
PK$NUM_PEAK: 310
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 10 10
  87 12 12
  88 9 9
  89 15 15
  90 5 5
  91 14 14
  92 9 9
  93 10 10
  94 5 5
  95 6 6
  96 3 3
  97 3 3
  98 4 4
  99 9 9
  100 12 12
  101 14 14
  102 15 15
  103 32 32
  104 9 9
  105 17 17
  106 6 6
  107 8 8
  108 6 6
  109 4 4
  110 3 3
  111 3 3
  112 2 2
  113 10 10
  114 21 21
  115 40 40
  116 14 14
  117 15 15
  118 7 7
  119 18 18
  120 8 8
  121 10 10
  122 8 8
  123 4 4
  124 2 2
  125 1 1
  126 7 7
  127 14 14
  128 23 23
  129 21 21
  130 30 30
  131 26 26
  132 10 10
  133 43 43
  134 10 10
  135 18 18
  136 6 6
  137 7 7
  138 6 6
  139 4 4
  140 20 20
  141 12 12
  142 12 12
  143 13 13
  144 15 15
  145 15 15
  146 9 9
  147 42 42
  148 12 12
  149 13 13
  150 5 5
  151 5 5
  152 5 5
  153 4 4
  154 14 14
  155 8 8
  156 14 14
  157 9 9
  158 18 18
  159 28 28
  160 29 29
  161 20 20
  162 9 9
  163 5 5
  164 3 3
  165 2 2
  166 3 3
  167 4 4
  168 5 5
  169 6 6
  170 21 21
  171 13 13
  172 34 34
  173 21 21
  174 14 14
  175 10 10
  176 8 8
  177 4 4
  178 3 3
  179 5 5
  180 3 3
  181 4 4
  182 4 4
  183 5 5
  184 14 14
  185 22 22
  186 30 30
  187 18 18
  188 33 33
  189 13 13
  190 8 8
  191 5 5
  192 3 3
  193 4 4
  194 3 3
  195 5 5
  196 10 10
  197 4 4
  198 14 14
  199 15 15
  200 57 57
  201 25 25
  202 47 47
  203 18 18
  204 16 16
  205 9 9
  206 8 8
  207 4 4
  208 5 5
  209 3 3
  210 4 4
  211 3 3
  212 9 9
  213 7 7
  214 27 27
  215 15 15
  216 35 35
  217 22 22
  218 27 27
  219 10 10
  220 9 9
  221 3 3
  222 3 3
  223 1 1
  224 2 2
  225 2 2
  226 7 7
  227 6 6
  228 27 27
  229 36 36
  230 53 53
  231 24 24
  232 48 48
  233 15 15
  234 19 19
  235 6 6
  236 3 3
  237 1 1
  238 1 1
  239 2 2
  240 3 3
  241 3 3
  242 11 11
  243 11 11
  244 37 37
  245 22 22
  246 28 28
  247 10 10
  248 7 7
  249 3 3
  250 3 3
  251 1 1
  252 1 1
  253 1 1
  254 4 4
  255 3 3
  256 9 9
  257 12 12
  258 36 36
  259 20 20
  260 30 30
  261 13 13
  262 12 12
  263 5 5
  264 3 3
  265 2 2
  266 1 1
  268 2 2
  269 1 1
  270 5 5
  271 4 4
  272 21 21
  273 18 18
  274 85 85
  275 36 36
  276 25 25
  277 10 10
  278 5 5
  279 2 2
  280 1 1
  281 1 1
  282 1 1
  283 1 1
  284 1 1
  285 2 2
  286 10 10
  287 11 11
  288 40 40
  289 61 61
  290 85 85
  291 36 36
  292 16 16
  293 5 5
  294 2 2
  298 1 1
  299 1 1
  300 5 5
  301 7 7
  302 54 54
  303 34 34
  304 63 63
  305 25 25
  306 23 23
  307 9 9
  308 4 4
  310 1 1
  313 1 1
  314 2 2
  315 2 2
  316 13 13
  317 13 13
  318 111 111
  319 56 56
  320 23 23
  321 7 7
  322 2 2
  323 1 1
  328 1 1
  329 1 1
  330 3 3
  331 4 4
  332 15 15
  333 17 17
  334 21 21
  335 9 9
  336 4 4
  337 3 3
  338 1 1
  344 2 2
  345 2 2
  346 6 6
  347 9 9
  348 14 14
  349 9 9
  350 4 4
  351 2 2
  352 2 2
  356 1 1
  357 1 1
  358 2 2
  359 1 1
  360 5 5
  361 5 5
  362 17 17
  363 12 12
  364 8 8
  365 4 4
  366 1 1
  367 2 2
  368 1 1
  369 1 1
  371 1 1
  373 1 1
  374 2 2
  375 3 3
  376 7 7
  377 6 6
  378 10 10
  379 8 8
  380 5 5
  381 2 2
  382 1 1
  383 1 1
  389 2 2
  390 8 8
  391 9 9
  392 6 6
  393 3 3
  394 1 1
  395 1 1
  398 1 1
  399 1 1
  402 1 1
  403 4 4
  404 20 20
  405 119 119
  406 999 999
  407 484 484
  408 215 215
  409 66 66
  410 18 18
  411 5 5
  412 1 1
  413 1 1
  414 1 1
  418 1 1
  419 7 7
  420 39 39
  421 32 32
  422 18 18
  423 7 7
  424 3 3
  425 1 1
  461 1 1
  466 1 1
//