ACCESSION: MSBNK-Osaka_Univ-OUF00360
RECORD_TITLE: Myricetin; GC-EI-TOF; MS; n TMS; RT:1141.753 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$NAME: Myricetin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.03757
CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: CAS 529-44-2
CH$LINK: CHEBI 18152
CH$LINK: CHEMSPIDER 4444991
CH$LINK: KEGG C10107
CH$LINK: PUBCHEM CID:5281672
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022400

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$CHROMATOGRAPHY: RETENTION_INDEX 3209.935
AC$CHROMATOGRAPHY: RETENTION_TIME 1141.753 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000t-0943100000-fa00c6f71be0c6675599
PK$NUM_PEAK: 405
PK$PEAK: m/z int. rel.int.
  85 60 60
  86 21 21
  87 67 67
  88 38 38
  89 93 93
  90 25 25
  91 75 75
  92 25 25
  93 45 45
  94 1 1
  95 15 15
  96 17 17
  97 39 39
  98 21 21
  99 111 111
  100 16 16
  101 34 34
  102 29 29
  103 156 156
  104 33 33
  105 133 133
  106 9 9
  107 60 60
  108 12 12
  109 35 35
  110 3 3
  111 38 38
  112 3 3
  113 33 33
  114 3 3
  115 149 149
  116 23 23
  117 93 93
  118 22 22
  119 133 133
  120 28 28
  121 44 44
  122 10 10
  123 21 21
  124 5 5
  125 11 11
  126 12 12
  127 34 34
  128 44 44
  129 69 69
  130 21 21
  131 237 237
  132 42 42
  133 625 625
  134 95 95
  135 145 145
  136 24 24
  137 34 34
  138 19 19
  139 42 42
  140 11 11
  141 52 52
  142 16 16
  143 50 50
  144 9 9
  145 64 64
  146 11 11
  147 999 999
  148 184 184
  149 166 166
  150 46 46
  151 59 59
  152 46 46
  153 44 44
  154 17 17
  155 33 33
  156 13 13
  157 41 41
  158 12 12
  159 31 31
  160 11 11
  161 41 41
  162 17 17
  163 80 80
  164 34 34
  165 117 117
  166 41 41
  167 51 51
  168 16 16
  169 28 28
  170 12 12
  171 33 33
  172 10 10
  173 26 26
  174 15 15
  175 36 36
  176 42 42
  177 104 104
  178 64 64
  179 249 249
  180 58 58
  181 69 69
  182 17 17
  183 15 15
  185 27 27
  187 28 28
  188 10 10
  189 114 114
  190 52 52
  191 208 208
  192 69 69
  193 273 273
  194 66 66
  195 80 80
  196 16 16
  197 18 18
  198 13 13
  199 16 16
  200 21 21
  201 27 27
  202 58 58
  203 76 76
  204 20 20
  205 68 68
  206 23 23
  207 251 251
  208 71 71
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  210 26 26
  211 28 28
  212 4 4
  213 22 22
  214 12 12
  215 40 40
  216 15 15
  217 53 53
  218 18 18
  219 50 50
  220 22 22
  221 62 62
  222 24 24
  223 66 66
  224 26 26
  225 27 27
  226 17 17
  227 22 22
  228 12 12
  229 17 17
  230 9 9
  231 26 26
  232 3 3
  233 22 22
  234 21 21
  235 52 52
  236 25 25
  237 65 65
  238 25 25
  239 33 33
  240 19 19
  241 20 20
  242 14 14
  243 19 19
  244 9 9
  245 16 16
  246 7 7
  247 25 25
  248 15 15
  249 61 61
  250 27 27
  251 112 112
  252 29 29
  253 84 84
  254 35 35
  255 27 27
  256 11 11
  257 23 23
  258 7 7
  259 15 15
  260 4 4
  261 30 30
  262 11 11
  263 29 29
  264 21 21
  265 51 51
  266 29 29
  267 63 63
  268 23 23
  269 32 32
  270 5 5
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  272 10 10
  273 18 18
  274 8 8
  275 27 27
  276 3 3
  277 34 34
  278 26 26
  279 54 54
  280 19 19
  281 84 84
  282 27 27
  283 34 34
  284 7 7
  285 13 13
  286 13 13
  287 9 9
  288 4 4
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  290 14 14
  291 28 28
  292 16 16
  293 38 38
  294 16 16
  295 74 74
  296 26 26
  297 26 26
  298 13 13
  299 17 17
  301 17 17
  302 5 5
  303 23 23
  304 17 17
  305 23 23
  306 15 15
  307 33 33
  308 21 21
  309 34 34
  310 15 15
  311 24 24
  312 15 15
  313 14 14
  314 7 7
  315 28 28
  316 171 171
  317 101 101
  318 19 19
  319 15 15
  320 15 15
  321 29 29
  322 14 14
  323 46 46
  324 37 37
  325 38 38
  326 17 17
  327 44 44
  328 12 12
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  331 15 15
  332 6 6
  333 9 9
  334 3 3
  335 20 20
  336 15 15
  337 41 41
  338 14 14
  339 27 27
  340 17 17
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  342 10 10
  343 15 15
  344 7 7
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  363 6 6
  364 9 9
  365 19 19
  366 19 19
  367 48 48
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  374 5 5
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  376 33 33
  377 18 18
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  383 27 27
  384 12 12
  385 31 31
  386 16 16
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  406 3 3
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  413 33 33
  414 22 22
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  427 33 33
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  457 33 33
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  490 14 14
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  494 2 2
  495 7 7
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  497 13 13
  498 22 22
  499 25 25
  500 32 32
//