ACCESSION: MSBNK-RIKEN-PR010130
RECORD_TITLE: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$CHROMATOGRAPHY: RETENTION_INDEX 2239.2
AC$CHROMATOGRAPHY: RETENTION_TIME 521.172 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C17H28O5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 368.14753
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9636000000-15691f6a00fd74dadf7a
PK$NUM_PEAK: 299
PK$PEAK: m/z int. rel.int.
  60 18 18
  61 40 40
  62 12 12
  63 30 30
  64 14 14
  65 16 16
  66 9 9
  67 9 9
  68 1 1
  69 7 7
  70 9 9
  71 9 9
  72 28 28
  73 999 999
  74 101 101
  75 289 289
  76 58 58
  77 81 81
  78 15 15
  79 30 30
  80 4 4
  81 8 8
  82 4 4
  83 22 22
  84 6 6
  85 10 10
  86 3 3
  87 7 7
  88 13 13
  89 108 108
  90 17 17
  91 52 52
  92 24 24
  93 14 14
  94 3 3
  95 10 10
  96 9 9
  97 5 5
  98 3 3
  99 16 16
  100 3 3
  101 9 9
  102 17 17
  103 40 40
  104 22 22
  105 26 26
  106 6 6
  107 12 12
  108 3 3
  109 8 8
  110 3 3
  111 6 6
  112 2 2
  113 3 3
  114 2 2
  115 34 34
  116 17 17
  117 55 55
  118 16 16
  119 52 52
  120 26 26
  121 14 14
  122 5 5
  123 4 4
  124 2 2
  125 4 4
  126 3 3
  127 4 4
  128 7 7
  129 20 20
  130 18 18
  131 26 26
  132 36 36
  133 44 44
  134 12 12
  135 43 43
  136 8 8
  137 9 9
  138 2 2
  139 3 3
  140 8 8
  141 3 3
  142 4 4
  143 8 8
  144 5 5
  145 22 22
  146 9 9
  147 65 65
  148 17 17
  149 22 22
  150 10 10
  151 9 9
  152 3 3
  153 3 3
  154 19 19
  155 4 4
  156 1 1
  157 2 2
  158 4 4
  159 10 10
  160 19 19
  161 36 36
  162 39 39
  163 25 25
  164 6 6
  165 7 7
  166 5 5
  167 4 4
  168 2 2
  169 39 39
  170 5 5
  171 3 3
  172 2 2
  173 11 11
  174 9 9
  175 54 54
  176 26 26
  177 74 74
  178 23 23
  179 15 15
  180 4 4
  181 3 3
  182 1 1
  183 1 1
  184 1 1
  185 2 2
  186 2 2
  187 5 5
  188 8 8
  189 16 16
  190 28 28
  191 35 35
  192 15 15
  193 14 14
  194 5 5
  195 4 4
  196 5 5
  197 2 2
  198 1 1
  199 1 1
  200 1 1
  201 4 4
  202 3 3
  203 22 22
  204 17 17
  205 49 49
  206 37 37
  207 13 13
  208 4 4
  209 39 39
  210 8 8
  211 3 3
  212 1 1
  213 1 1
  214 1 1
  215 1 1
  216 2 2
  217 6 6
  218 49 49
  219 45 45
  220 45 45
  221 27 27
  222 27 27
  223 8 8
  224 3 3
  225 1 1
  226 1 1
  227 1 1
  229 1 1
  230 1 1
  231 4 4
  232 6 6
  233 21 21
  234 22 22
  235 13 13
  236 6 6
  237 6 6
  238 2 2
  239 7 7
  240 2 2
  241 1 1
  242 1 1
  243 1 1
  245 1 1
  246 1 1
  247 12 12
  248 23 23
  249 89 89
  250 22 22
  251 12 12
  252 5 5
  253 1 1
  254 1 1
  259 1 1
  260 1 1
  261 3 3
  262 2 2
  263 15 15
  264 12 12
  265 7 7
  266 5 5
  267 1 1
  268 1 1
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  276 1 1
  277 4 4
  278 5 5
  279 90 90
  280 31 31
  281 12 12
  282 2 2
  283 1 1
  289 1 1
  290 1 1
  291 1 1
  292 2 2
  293 10 10
  294 7 7
  295 10 10
  296 4 4
  297 2 2
  298 1 1
  299 1 1
  302 1 1
  303 1 1
  304 1 1
  305 1 1
  306 1 1
  307 4 4
  308 4 4
  309 17 17
  310 8 8
  311 4 4
  312 2 2
  313 1 1
  321 1 1
  322 5 5
  323 115 115
  324 56 56
  325 21 21
  326 5 5
  327 2 2
  328 2 2
  329 2 2
  330 3 3
  331 3 3
  332 3 3
  333 3 3
  334 3 3
  335 2 2
  336 3 3
  337 16 16
  338 321 321
  339 130 130
  340 49 49
  341 15 15
  342 3 3
  343 1 1
  344 1 1
  345 2 2
  346 2 2
  347 2 2
  348 2 2
  349 2 2
  350 2 2
  351 1 1
  352 9 9
  353 160 160
  354 61 61
  355 23 23
  356 5 5
  357 2 2
  358 1 1
  359 1 1
  360 2 2
  361 2 2
  362 2 2
  363 2 2
  364 2 2
  365 2 2
  366 2 2
  367 16 16
  368 240 240
  369 76 76
  370 31 31
  371 6 6
  372 1 1
  393 1 1
  435 1 1
  474 1 1
  508 1 1
  525 1 1
  644 1 1
  663 1 1
  692 1 1
  767 1 1
//