ACCESSION: MSBNK-Osaka_Univ-OUF00107
RECORD_TITLE: Albiflorin; GC-EI-TOF; MS; n TMS; RT:1251.828 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$NAME: Albiflorin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₃H₂₈O₁₁
CH$EXACT_MASS: 480.16316
CH$SMILES: C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
CH$IUPAC: InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
CH$LINK: CAS 39011-90-0
CH$LINK: CHEMSPIDER 24608535
CH$LINK: INCHIKEY QQUHMASGPODSIW-ICECTASOSA-N
CH$LINK: PUBCHEM CID:24868421

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$CHROMATOGRAPHY: RETENTION_INDEX 3570.890
AC$CHROMATOGRAPHY: RETENTION_TIME 1251.828 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gb9-0793400000-5d44a4f65f765630a70a
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  95 209 209
  104 251 251
  106 117 117
  107 369 369
  108 377 377
  109 218 218
  111 528 528
  116 251 251
  118 999 999
  119 218 218
  120 83 83
  131 495 495
  134 411 411
  136 243 243
  141 117 117
  143 486 486
  147 8 8
  151 159 159
  152 260 260
  155 8 8
  156 201 201
  157 67 67
  158 176 176
  160 75 75
  165 268 268
  172 125 125
  180 226 226
  181 75 75
  189 377 377
  192 125 125
  193 453 453
  197 251 251
  200 184 184
  202 159 159
  203 218 218
  204 604 604
  206 545 545
  213 503 503
  218 738 738
  220 352 352
  222 285 285
  223 747 747
  226 92 92
  231 226 226
  232 125 125
  235 67 67
  237 25 25
  241 33 33
  242 159 159
  243 495 495
  244 478 478
  246 201 201
  247 134 134
  249 193 193
  250 75 75
  252 688 688
  253 461 461
  254 75 75
  258 16 16
  259 50 50
  260 16 16
  265 92 92
  268 654 654
  270 50 50
  272 33 33
  273 260 260
  274 83 83
  275 352 352
  280 125 125
  282 58 58
  284 25 25
  288 58 58
  290 151 151
  294 109 109
  301 193 193
  304 16 16
  308 58 58
  312 8 8
  313 83 83
  327 151 151
  329 201 201
  331 167 167
  332 226 226
  335 75 75
  338 33 33
  343 41 41
  348 100 100
  351 226 226
  362 495 495
  364 50 50
  367 310 310
  372 58 58
  376 260 260
  377 260 260
  378 58 58
  382 235 235
  384 243 243
  385 25 25
  388 58 58
  391 327 327
  392 125 125
  393 83 83
  394 50 50
  398 25 25
  402 33 33
  406 579 579
  407 327 327
  408 50 50
  412 302 302
  413 117 117
  415 83 83
  416 142 142
  417 310 310
  421 67 67
  425 184 184
  427 41 41
  429 16 16
  446 134 134
  450 33 33
  452 25 25
  453 58 58
  455 109 109
  456 50 50
  457 134 134
  458 134 134
  459 67 67
  461 134 134
  467 184 184
  472 50 50
  473 83 83
  475 41 41
  476 92 92
  477 209 209
  482 201 201
  487 201 201
  488 58 58
  491 973 973
  492 151 151
  500 109 109
//