MassBank Record: OUF00426



 Podophyllotoxin; GC-EI-TOF; MS; n TMS; RT:1203.001 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00426
RECORD_TITLE: Podophyllotoxin; GC-EI-TOF; MS; n TMS; RT:1203.001 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$NAME: Podophyllotoxin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C22H22O8 CH$EXACT_MASS: 414.13147 CH$SMILES: COc(c(OC)5)cc(cc(OC)5)C(c21)C([H])(C(=O)4)C([H])(CO4)C(O)c(cc(O3)c(OC3)c2)1 CH$IUPAC: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 CH$LINK: CAS 518-28-5 CH$LINK: CHEMSPIDER 4699 CH$LINK: PUBCHEM 4865 CH$LINK: INCHIKEY YJGVMLPVUAXIQN-XVVDYKMHSA-N CH$LINK: COMPTOX DTXSID3045645
AC$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 3428.056 AC$CHROMATOGRAPHY: RETENTION_TIME 1203.001 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-014i-0932100000-95e1178f6bbdd050862b PK$NUM_PEAK: 349 PK$PEAK: m/z int. rel.int. 85 36 36 86 16 16 87 27 27 88 26 26 89 55 55 90 8 8 91 23 23 92 13 13 93 44 44 94 13 13 95 44 44 96 17 17 97 16 16 98 13 13 99 8 8 100 11 11 101 15 15 102 25 25 103 36 36 104 35 35 105 2 2 106 15 15 107 23 23 108 16 16 109 29 29 110 40 40 111 16 16 112 7 7 113 33 33 114 19 19 115 44 44 116 13 13 117 28 28 118 28 28 119 28 28 120 15 15 121 8 8 122 14 14 123 17 17 124 17 17 125 42 42 126 35 35 127 61 61 128 42 42 129 44 44 130 8 8 131 26 26 132 21 21 133 28 28 134 19 19 135 17 17 136 15 15 137 15 15 138 27 27 139 65 65 140 20 20 141 63 63 142 14 14 143 28 28 144 8 8 145 8 8 146 8 8 147 1 1 148 19 19 149 23 23 150 20 20 151 44 44 152 45 45 153 230 230 154 59 59 155 32 32 156 7 7 157 4 4 158 2 2 159 22 22 160 8 8 161 19 19 162 6 6 163 19 19 164 13 13 165 74 74 166 9 9 167 19 19 168 999 999 169 130 130 170 27 27 171 31 31 172 29 29 173 15 15 174 8 8 175 10 10 176 27 27 177 15 15 178 18 18 179 16 16 180 22 22 181 59 59 182 7 7 183 8 8 184 9 9 185 112 112 186 19 19 187 33 33 188 20 20 189 27 27 190 17 17 191 8 8 192 15 15 193 6 6 194 17 17 195 20 20 196 7 7 197 4 4 198 13 13 199 21 21 200 56 56 201 21 21 202 13 13 203 11 11 204 15 15 205 17 17 206 12 12 207 13 13 208 11 11 209 18 18 210 17 17 211 15 15 212 8 8 213 7 7 214 1 1 215 10 10 216 19 19 217 19 19 218 3 3 219 24 24 220 17 17 221 24 24 222 13 13 223 16 16 224 19 19 225 17 17 226 5 5 227 11 11 228 50 50 229 33 33 230 4 4 231 10 10 232 8 8 233 16 16 234 13 13 235 14 14 236 17 17 237 29 29 238 6 6 239 18 18 240 12 12 241 19 19 242 14 14 243 21 21 245 14 14 246 14 14 247 18 18 248 13 13 249 16 16 250 17 17 251 10 10 252 11 11 253 9 9 254 25 25 255 21 21 256 9 9 258 5 5 259 23 23 260 12 12 261 33 33 262 33 33 263 13 13 264 17 17 265 17 17 266 6 6 267 13 13 268 5 5 269 15 15 270 6 6 271 18 18 273 2 2 274 24 24 275 20 20 276 8 8 277 14 14 278 19 19 279 13 13 280 17 17 281 5 5 282 29 29 283 30 30 284 6 6 285 4 4 286 7 7 287 11 11 288 7 7 289 13 13 290 31 31 291 22 22 292 10 10 293 4 4 294 1 1 295 10 10 296 9 9 297 16 16 298 31 31 299 18 18 300 19 19 301 5 5 302 12 12 303 6 6 304 21 21 305 38 38 306 21 21 307 20 20 308 19 19 309 6 6 310 14 14 311 3 3 312 10 10 313 18 18 314 9 9 315 2 2 316 3 3 318 19 19 319 21 21 320 40 40 321 50 50 322 14 14 323 8 8 324 8 8 325 14 14 326 7 7 327 3 3 328 1 1 329 9 9 330 1 1 332 2 2 333 3 3 334 11 11 335 11 11 336 15 15 337 15 15 338 23 23 339 19 19 340 14 14 341 9 9 342 4 4 344 3 3 345 5 5 346 1 1 347 4 4 348 5 5 349 10 10 350 8 8 351 41 41 352 18 18 353 11 11 354 13 13 355 1 1 356 4 4 357 4 4 358 1 1 364 11 11 365 25 25 366 10 10 367 11 11 369 5 5 370 8 8 371 3 3 372 6 6 375 3 3 376 3 3 378 1 1 379 5 5 380 10 10 381 13 13 382 8 8 383 9 9 384 6 6 385 4 4 386 1 1 392 1 1 394 3 3 395 6 6 396 17 17 397 14 14 398 5 5 400 5 5 401 3 3 402 6 6 404 2 2 405 1 1 408 4 4 409 3 3 410 4 4 411 1 1 412 11 11 413 2 2 414 1 1 415 1 1 416 2 2 421 2 2 424 4 4 425 7 7 426 1 1 427 12 12 428 8 8 429 9 9 433 1 1 438 4 4 439 1 1 440 8 8 441 3 3 445 2 2 446 1 1 447 1 1 448 5 5 450 4 4 452 3 3 455 1 1 456 8 8 457 1 1 459 1 1 460 1 1 467 2 2 468 1 1 469 4 4 470 5 5 471 4 4 472 6 6 474 3 3 482 2 2 483 5 5 485 38 38 486 177 177 487 68 68 488 21 21 489 11 11 490 6 6 491 1 1 492 2 2 495 3 3 500 1 1 //

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