ACCESSION: MSBNK-Osaka_Univ-OUF00155
RECORD_TITLE: Daidzein; GC-EI-TOF; MS; n TMS; RT:1078.841 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$NAME: Daidzein
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: CAS 486-66-8
CH$LINK: CHEBI 28197
CH$LINK: CHEMSPIDER 4445025
CH$LINK: KEGG C10208
CH$LINK: PUBCHEM CID:5281708
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022310

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$CHROMATOGRAPHY: RETENTION_INDEX 2964.779
AC$CHROMATOGRAPHY: RETENTION_TIME 1078.841 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001j-1928000000-f956e5fd0e616ef96161
PK$NUM_PEAK: 315
PK$PEAK: m/z int. rel.int.
  85 39 39
  86 13 13
  87 26 26
  88 28 28
  89 102 102
  90 23 23
  91 85 85
  92 16 16
  93 59 59
  94 14 14
  95 49 49
  96 15 15
  97 17 17
  98 12 12
  99 58 58
  100 14 14
  101 61 61
  102 22 22
  103 34 34
  104 22 22
  105 58 58
  106 30 30
  107 43 43
  108 23 23
  109 40 40
  110 13 13
  111 21 21
  112 9 9
  113 24 24
  114 16 16
  115 144 144
  116 27 27
  117 31 31
  118 13 13
  119 110 110
  120 23 23
  121 80 80
  122 18 18
  123 20 20
  124 8 8
  125 16 16
  126 27 27
  127 23 23
  128 18 18
  129 20 20
  130 5 5
  131 30 30
  132 36 36
  133 64 64
  134 24 24
  135 78 78
  136 21 21
  137 60 60
  138 17 17
  139 39 39
  140 24 24
  141 33 33
  142 16 16
  143 15 15
  144 8 8
  145 63 63
  146 20 20
  147 81 81
  148 35 35
  149 77 77
  150 50 50
  151 66 66
  152 90 90
  153 37 37
  154 35 35
  155 41 41
  156 23 23
  157 13 13
  158 3 3
  159 44 44
  160 15 15
  161 46 46
  162 38 38
  163 90 90
  164 45 45
  165 74 74
  166 24 24
  167 17 17
  168 13 13
  169 80 80
  170 59 59
  171 22 22
  172 3 3
  173 22 22
  174 18 18
  175 288 288
  176 120 120
  177 84 84
  178 52 52
  179 41 41
  180 29 29
  181 37 37
  182 12 12
  183 24 24
  184 590 590
  185 105 105
  186 12 12
  187 9 9
  188 9 9
  189 27 27
  190 119 119
  191 62 62
  192 40 40
  193 49 49
  194 14 14
  195 22 22
  196 7 7
  197 11 11
  198 4 4
  199 5 5
  200 1 1
  201 3 3
  202 7 7
  203 9 9
  204 5 5
  205 19 19
  206 9 9
  207 24 24
  208 38 38
  209 35 35
  210 10 10
  211 23 23
  212 2 2
  213 6 6
  214 3 3
  215 4 4
  216 2 2
  217 7 7
  218 5 5
  219 23 23
  220 13 13
  221 29 29
  222 15 15
  223 33 33
  224 19 19
  225 25 25
  226 10 10
  227 7 7
  228 2 2
  229 1 1
  230 1 1
  231 3 3
  232 1 1
  233 10 10
  234 9 9
  235 23 23
  236 18 18
  237 51 51
  238 17 17
  239 24 24
  240 12 12
  241 8 8
  242 1 1
  243 8 8
  244 2 2
  245 2 2
  247 5 5
  248 2 2
  249 10 10
  250 12 12
  251 26 26
  252 15 15
  253 58 58
  254 37 37
  255 21 21
  256 7 7
  257 4 4
  259 1 1
  260 2 2
  261 5 5
  263 8 8
  264 6 6
  265 23 23
  266 22 22
  267 32 32
  268 13 13
  269 16 16
  270 7 7
  271 2 2
  272 1 1
  275 3 3
  276 4 4
  277 7 7
  278 4 4
  279 14 14
  280 11 11
  281 34 34
  282 37 37
  283 100 100
  284 27 27
  285 10 10
  286 1 1
  287 2 2
  288 1 1
  289 2 2
  291 4 4
  292 2 2
  293 22 22
  294 20 20
  295 28 28
  296 14 14
  297 27 27
  298 7 7
  299 5 5
  300 2 2
  301 2 2
  302 1 1
  305 3 3
  306 3 3
  307 6 6
  308 10 10
  309 35 35
  310 33 33
  311 68 68
  312 24 24
  313 14 14
  314 4 4
  315 1 1
  316 1 1
  317 2 2
  320 2 2
  321 4 4
  322 2 2
  323 13 13
  324 13 13
  325 79 79
  326 31 31
  327 27 27
  328 14 14
  329 7 7
  330 4 4
  331 1 1
  334 1 1
  335 3 3
  336 3 3
  337 6 6
  338 5 5
  339 15 15
  340 10 10
  341 14 14
  342 6 6
  343 4 4
  344 2 2
  345 1 1
  347 1 1
  349 1 1
  350 3 3
  351 4 4
  352 6 6
  353 19 19
  354 37 37
  355 141 141
  356 110 110
  357 56 56
  358 23 23
  359 7 7
  360 1 1
  361 1 1
  364 1 1
  365 4 4
  366 6 6
  367 24 24
  368 20 20
  369 14 14
  370 11 11
  371 4 4
  372 4 4
  373 4 4
  374 2 2
  375 3 3
  376 1 1
  377 3 3
  379 2 2
  380 5 5
  381 21 21
  382 96 96
  383 781 781
  384 425 425
  385 163 163
  386 49 49
  387 12 12
  388 6 6
  389 6 6
  390 3 3
  391 7 7
  392 4 4
  393 8 8
  394 5 5
  395 9 9
  396 38 38
  397 244 244
  398 999 999
  399 433 433
  400 162 162
  401 49 49
  402 12 12
  403 5 5
  404 1 1
  405 1 1
  413 1 1
  416 1 1
  418 1 1
  429 1 1
  450 1 1
  453 1 1
  464 1 1
  467 2 2
  468 1 1
  485 1 1
  493 1 1
//