MassBank Record: OUF00491



 Xanthurenic acid; GC-EI-TOF; MS; n TMS; RT:866.388 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00491
RECORD_TITLE: Xanthurenic acid; GC-EI-TOF; MS; n TMS; RT:866.388 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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 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 //

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