ACCESSION: MSBNK-Osaka_Univ-OUF00426
RECORD_TITLE: Podophyllotoxin; GC-EI-TOF; MS; n TMS; RT:1203.001 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$NAME: Podophyllotoxin
CH$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
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  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
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  273 2 2
  274 24 24
  275 20 20
  276 8 8
  277 14 14
  278 19 19
  279 13 13
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  281 5 5
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  283 30 30
  284 6 6
  285 4 4
  286 7 7
  287 11 11
  288 7 7
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  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
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  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
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  346 1 1
  347 4 4
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  351 41 41
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  355 1 1
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  358 1 1
  364 11 11
  365 25 25
  366 10 10
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  369 5 5
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  371 3 3
  372 6 6
  375 3 3
  376 3 3
  378 1 1
  379 5 5
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  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
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  414 1 1
  415 1 1
  416 2 2
  421 2 2
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  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
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  455 1 1
  456 8 8
  457 1 1
  459 1 1
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  467 2 2
  468 1 1
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  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
//