ACCESSION: MSBNK-Osaka_Univ-OUF00449
RECORD_TITLE: Sakuranetin; GC-EI-TOF; MS; n TMS; RT:1058.834 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$NAME: Sakuranetin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.08412
CH$SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)CC1c(c2)ccc(O)c2
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
CH$LINK: CAS 2957-21-3
CH$LINK: CHEBI 28927
CH$LINK: CHEMSPIDER 66249
CH$LINK: KEGG C09833
CH$LINK: PUBCHEM CID:73571
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-AWEZNQCLSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2890.160
AC$CHROMATOGRAPHY: RETENTION_TIME 1058.834 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gdr-1950300000-a48312953ffcce6caa36
PK$NUM_PEAK: 299
PK$PEAK: m/z int. rel.int.
  85 62 62
  86 4 4
  87 28 28
  88 33 33
  89 192 192
  90 52 52
  91 184 184
  92 34 34
  93 53 53
  94 20 20
  95 85 85
  96 23 23
  97 39 39
  98 26 26
  99 91 91
  100 4 4
  101 45 45
  102 64 64
  103 103 103
  104 28 28
  105 74 74
  106 45 45
  107 64 64
  108 54 54
  109 79 79
  110 20 20
  111 35 35
  112 6 6
  113 22 22
  114 7 7
  115 122 122
  116 27 27
  117 77 77
  118 19 19
  119 76 76
  120 19 19
  121 78 78
  122 28 28
  123 76 76
  124 19 19
  125 43 43
  126 22 22
  127 32 32
  128 22 22
  129 29 29
  130 13 13
  131 45 45
  132 15 15
  133 94 94
  134 32 32
  135 189 189
  136 41 41
  137 108 108
  138 33 33
  139 69 69
  140 27 27
  141 32 32
  142 12 12
  143 33 33
  144 7 7
  145 41 41
  146 17 17
  147 102 102
  148 34 34
  149 183 183
  150 80 80
  151 238 238
  152 102 102
  153 49 49
  154 20 20
  155 20 20
  156 19 19
  157 24 24
  158 10 10
  159 18 18
  160 12 12
  161 141 141
  162 46 46
  163 109 109
  164 57 57
  165 105 105
  166 72 72
  167 201 201
  168 47 47
  169 28 28
  170 16 16
  171 15 15
  172 13 13
  173 22 22
  175 51 51
  176 45 45
  177 501 501
  178 152 152
  179 775 775
  180 174 174
  181 206 206
  182 51 51
  183 30 30
  185 73 73
  186 19 19
  187 17 17
  188 7 7
  189 24 24
  190 16 16
  191 65 65
  192 552 552
  193 184 184
  194 65 65
  195 98 98
  196 45 45
  197 55 55
  198 19 19
  199 48 48
  200 658 658
  201 136 136
  202 14 14
  203 18 18
  204 8 8
  205 29 29
  206 74 74
  207 76 76
  208 90 90
  209 123 123
  210 226 226
  211 73 73
  212 25 25
  213 7 7
  214 2 2
  215 7 7
  216 6 6
  217 18 18
  218 12 12
  219 44 44
  220 5 5
  221 45 45
  222 17 17
  223 45 45
  224 22 22
  225 60 60
  226 14 14
  227 16 16
  230 2 2
  231 16 16
  232 5 5
  233 24 24
  234 31 31
  235 33 33
  236 37 37
  237 82 82
  238 876 876
  239 202 202
  240 82 82
  241 34 34
  242 6 6
  243 5 5
  244 4 4
  248 33 33
  249 232 232
  250 57 57
  251 38 38
  252 20 20
  253 39 39
  254 17 17
  255 16 16
  256 11 11
  257 4 4
  258 4 4
  259 4 4
  260 2 2
  262 3 3
  263 9 9
  264 26 26
  265 128 128
  266 39 39
  267 21 21
  268 2 2
  269 29 29
  270 14 14
  271 8 8
  273 5 5
  274 7 7
  277 3 3
  279 7 7
  280 3 3
  281 10 10
  282 4 4
  283 17 17
  284 7 7
  287 7 7
  289 2 2
  294 3 3
  295 7 7
  296 3 3
  297 24 24
  298 17 17
  299 9 9
  301 5 5
  303 1 1
  306 3 3
  307 6 6
  308 2 2
  309 2 2
  310 11 11
  311 73 73
  312 30 30
  313 38 38
  314 16 16
  315 13 13
  316 10 10
  317 2 2
  318 5 5
  319 3 3
  323 8 8
  324 28 28
  325 21 21
  326 16 16
  328 2 2
  330 3 3
  331 3 3
  336 1 1
  337 2 2
  338 8 8
  339 2 2
  340 10 10
  341 37 37
  342 55 55
  343 21 21
  344 7 7
  345 2 2
  353 9 9
  355 8 8
  356 4 4
  357 15 15
  358 14 14
  360 1 1
  362 1 1
  368 2 2
  369 6 6
  370 9 9
  371 8 8
  372 10 10
  373 3 3
  374 3 3
  380 7 7
  383 1 1
  384 1 1
  385 17 17
  386 4 4
  387 11 11
  388 9 9
  389 5 5
  395 7 7
  397 4 4
  398 8 8
  399 5 5
  400 10 10
  401 13 13
  402 23 23
  403 8 8
  404 4 4
  408 2 2
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  410 4 4
  411 2 2
  412 21 21
  413 99 99
  414 225 225
  415 999 999
  416 465 465
  417 189 189
  418 51 51
  419 9 9
  420 3 3
  421 3 3
  426 1 1
  428 17 17
  429 131 131
  430 109 109
  431 45 45
  432 12 12
  434 6 6
  437 2 2
  442 3 3
  444 4 4
  453 4 4
  455 2 2
  456 4 4
  458 2 2
  460 1 1
  463 1 1
  467 1 1
  468 1 1
  478 5 5
  480 3 3
  486 2 2
  489 5 5
  493 3 3
  494 3 3
  495 2 2
//