MassBank Record: OUF00223



 (-)-Epicatechin; GC-EI-TOF; MS; n TMS; RT:1045.275 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00223
RECORD_TITLE: (-)-Epicatechin; GC-EI-TOF; MS; n TMS; RT:1045.275 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$NAME: (-)-Epicatechin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.07904 CH$SMILES: Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 CH$LINK: CAS 490-46-0 CH$LINK: CHEBI 28466 CH$LINK: CHEMSPIDER 65230 CH$LINK: KEGG C09727 CH$LINK: PUBCHEM 72276 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N CH$LINK: COMPTOX DTXSID4045133
AC$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 2840.944 AC$CHROMATOGRAPHY: RETENTION_TIME 1045.275 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-014i-0649000000-e7a2620a4d8b1c243de3 PK$NUM_PEAK: 295 PK$PEAK: m/z int. rel.int. 85 13 13 86 3 3 87 9 9 88 7 7 89 23 23 90 5 5 91 33 33 92 5 5 93 7 7 94 2 2 95 7 7 96 3 3 97 6 6 98 2 2 99 20 20 100 2 2 101 8 8 102 6 6 103 56 56 104 15 15 105 32 32 106 4 4 107 7 7 109 8 8 110 2 2 111 4 4 112 3 3 113 3 3 114 1 1 115 34 34 116 7 7 117 37 37 118 7 7 119 32 32 120 5 5 121 11 11 122 2 2 123 5 5 125 7 7 126 2 2 127 5 5 128 11 11 129 21 21 130 3 3 131 50 50 132 9 9 133 121 121 134 20 20 135 36 36 136 6 6 137 8 8 138 2 2 139 3 3 141 5 5 142 1 1 143 10 10 144 2 2 145 13 13 146 3 3 147 210 210 148 38 38 149 61 61 150 15 15 151 13 13 152 3 3 153 4 4 155 2 2 157 5 5 158 1 1 159 6 6 160 7 7 161 16 16 162 5 5 163 22 22 164 7 7 165 20 20 166 7 7 167 6 6 168 1 1 169 2 2 170 1 1 171 3 3 173 6 6 174 4 4 175 12 12 176 6 6 177 26 26 178 24 24 179 425 425 180 78 78 181 30 30 182 5 5 183 16 16 184 3 3 185 3 3 186 1 1 187 3 3 188 2 2 189 14 14 190 6 6 191 88 88 192 24 24 193 50 50 194 11 11 195 14 14 196 4 4 197 3 3 198 1 1 199 2 2 201 3 3 202 2 2 203 23 23 204 10 10 205 21 21 206 26 26 207 29 29 208 9 9 209 16 16 210 4 4 211 4 4 212 1 1 213 1 1 214 1 1 215 2 2 216 2 2 217 7 7 218 2 2 219 11 11 220 7 7 221 12 12 222 4 4 223 17 17 224 6 6 225 5 5 226 2 2 227 1 1 229 2 2 230 1 1 231 2 2 232 1 1 233 9 9 234 4 4 235 17 17 236 7 7 237 19 19 238 7 7 239 23 23 240 9 9 241 5 5 242 2 2 243 2 2 244 1 1 245 1 1 247 8 8 248 4 4 249 89 89 250 36 36 251 32 32 252 13 13 253 23 23 254 18 18 255 8 8 256 4 4 257 2 2 258 1 1 259 2 2 260 1 1 261 3 3 262 1 1 263 9 9 264 5 5 265 61 61 266 22 22 267 169 169 268 46 46 269 21 21 270 4 4 273 1 1 274 1 1 275 1 1 276 1 1 277 5 5 278 2 2 279 12 12 280 112 112 281 66 66 282 31 31 283 45 45 284 13 13 285 4 4 286 1 1 289 2 2 291 6 6 292 3 3 293 12 12 294 15 15 295 13 13 296 5 5 297 3 3 298 1 1 302 1 1 304 1 1 305 3 3 306 2 2 307 11 11 308 5 5 309 5 5 310 3 3 311 4 4 312 2 2 313 1 1 314 1 1 317 1 1 318 4 4 319 1 1 320 1 1 321 2 2 322 1 1 323 4 4 324 3 3 325 6 6 326 3 3 327 3 3 328 1 1 329 1 1 330 1 1 331 2 2 332 1 1 333 1 1 335 2 2 336 1 1 337 6 6 338 6 6 339 13 13 340 10 10 341 8 8 342 3 3 343 2 2 344 1 1 349 1 1 351 2 2 352 8 8 353 23 23 354 37 37 355 438 438 356 216 216 357 97 97 358 31 31 359 10 10 360 2 2 365 3 3 366 8 8 367 68 68 368 999 999 369 391 391 370 179 179 371 50 50 372 15 15 373 4 4 374 1 1 375 1 1 380 1 1 381 4 4 382 11 11 383 63 63 384 29 29 385 14 14 386 4 4 387 1 1 395 2 2 396 1 1 397 1 1 398 1 1 399 1 1 400 1 1 401 1 1 431 2 2 432 1 1 445 1 1 455 1 1 456 1 1 457 2 2 458 1 1 459 2 2 460 2 2 461 2 2 462 1 1 471 4 4 472 4 4 473 2 2 486 3 3 487 15 15 488 9 9 489 5 5 490 2 2 //

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