ACCESSION: MSBNK-Osaka_Univ-OUF00459
RECORD_TITLE: Sinapic acid; GC-EI-TOF; MS; n TMS; RT:861.943 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$NAME: Sinapic acid
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₂O₅
CH$EXACT_MASS: 224.06847
CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
CH$LINK: CAS 530-59-6
CH$LINK: CHEBI 15714
CH$LINK: CHEMSPIDER 553361
CH$LINK: COMPTOX DTXSID40862129
CH$LINK: INCHIKEY PCMORTLOPMLEFB-ONEGZZNKSA-N
CH$LINK: KAPPAVIEW KPC00975
CH$LINK: KEGG C00482
CH$LINK: KNAPSACK C00002776
CH$LINK: NIKKAJI J11.713G
CH$LINK: PUBCHEM CID:637775

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$CHROMATOGRAPHY: RETENTION_INDEX 2246.957
AC$CHROMATOGRAPHY: RETENTION_TIME 861.943 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kr-1869000000-618d42ab9681ecb06228
PK$NUM_PEAK: 260
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 10 10
  87 19 19
  88 41 41
  89 348 348
  90 57 57
  91 169 169
  92 80 80
  93 47 47
  94 8 8
  95 29 29
  96 33 33
  97 10 10
  99 51 51
  100 6 6
  101 28 28
  102 51 51
  103 129 129
  104 71 71
  105 80 80
  106 21 21
  107 34 34
  108 7 7
  109 20 20
  110 9 9
  111 18 18
  112 2 2
  113 6 6
  114 3 3
  115 107 107
  116 51 51
  117 75 75
  118 36 36
  119 167 167
  120 88 88
  121 55 55
  122 14 14
  123 14 14
  124 9 9
  125 12 12
  126 9 9
  127 13 13
  128 21 21
  129 28 28
  130 55 55
  131 61 61
  132 78 78
  133 138 138
  134 40 40
  135 147 147
  136 28 28
  137 37 37
  138 2 2
  139 16 16
  140 28 28
  141 9 9
  142 11 11
  143 26 26
  144 10 10
  145 43 43
  146 25 25
  147 230 230
  148 62 62
  149 79 79
  150 39 39
  151 31 31
  152 7 7
  153 11 11
  154 62 62
  155 10 10
  156 1 1
  157 4 4
  158 13 13
  159 32 32
  160 67 67
  161 129 129
  162 134 134
  163 101 101
  164 25 25
  165 32 32
  166 15 15
  167 16 16
  168 2 2
  169 126 126
  170 17 17
  171 8 8
  172 6 6
  173 41 41
  174 36 36
  175 192 192
  176 87 87
  177 243 243
  178 87 87
  179 60 60
  180 18 18
  181 10 10
  182 2 2
  183 1 1
  185 4 4
  187 24 24
  188 27 27
  189 58 58
  190 104 104
  191 130 130
  192 59 59
  193 53 53
  194 22 22
  195 17 17
  196 12 12
  197 6 6
  198 1 1
  199 3 3
  200 1 1
  201 4 4
  202 9 9
  203 75 75
  204 70 70
  205 168 168
  206 134 134
  207 55 55
  208 17 17
  209 140 140
  210 32 32
  211 11 11
  212 1 1
  216 5 5
  217 26 26
  218 174 174
  219 168 168
  220 167 167
  221 103 103
  222 100 100
  223 28 28
  224 13 13
  225 1 1
  226 2 2
  229 2 2
  231 16 16
  232 21 21
  233 75 75
  234 80 80
  235 54 54
  236 22 22
  237 24 24
  238 4 4
  239 25 25
  240 5 5
  243 1 1
  244 1 1
  245 5 5
  246 5 5
  247 43 43
  248 90 90
  249 309 309
  250 87 87
  251 50 50
  252 14 14
  253 6 6
  254 2 2
  255 1 1
  259 3 3
  261 10 10
  262 11 11
  263 65 65
  264 43 43
  265 28 28
  266 24 24
  267 9 9
  268 2 2
  273 1 1
  275 1 1
  277 9 9
  278 17 17
  279 294 294
  280 108 108
  281 46 46
  282 11 11
  285 2 2
  287 1 1
  291 1 1
  292 5 5
  293 34 34
  294 26 26
  295 45 45
  296 14 14
  297 4 4
  300 3 3
  301 2 2
  303 1 1
  304 2 2
  305 1 1
  306 3 3
  307 12 12
  308 18 18
  309 65 65
  310 30 30
  311 12 12
  312 7 7
  316 2 2
  321 2 2
  322 19 19
  323 371 371
  324 184 184
  325 78 78
  326 23 23
  327 4 4
  328 4 4
  329 4 4
  330 9 9
  331 8 8
  332 9 9
  333 9 9
  334 9 9
  335 4 4
  336 7 7
  337 69 69
  338 999 999
  339 432 432
  340 167 167
  341 38 38
  342 9 9
  343 2 2
  344 3 3
  345 7 7
  346 5 5
  347 4 4
  348 8 8
  349 6 6
  350 4 4
  351 4 4
  352 34 34
  353 483 483
  354 207 207
  355 94 94
  356 21 21
  357 4 4
  358 1 1
  359 3 3
  360 5 5
  361 2 2
  362 8 8
  363 5 5
  364 5 5
  365 4 4
  366 4 4
  367 67 67
  368 741 741
  369 270 270
  370 110 110
  371 26 26
  372 3 3
  383 2 2
  384 1 1
  386 2 2
  398 1 1
  402 1 1
  431 1 1
  445 1 1
  448 2 2
  465 1 1
//