ACCESSION: MSBNK-Kazusa-KZ000073
RECORD_TITLE: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP:338
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01665_P000152

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2485.8
AC$CHROMATOGRAPHY: RETENTION_TIME 1099.36 sec

MS$FOCUSED_ION: BASE_PEAK 338
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00kr-2759000000-404687968a18ced29cd9
PK$NUM_PEAK: 282
PK$PEAK: m/z int. rel.int.
  82 10 10
  83 76 76
  84 17 17
  85 31 31
  86 10 10
  87 24 24
  88 45 45
  89 355 355
  90 55 55
  91 174 174
  92 82 82
  93 47 47
  94 10 10
  95 31 31
  96 28 28
  97 12 12
  98 7 7
  99 49 49
  100 8 8
  101 26 26
  102 56 56
  103 123 123
  104 66 66
  105 81 81
  106 19 19
  107 34 34
  108 8 8
  109 23 23
  110 9 9
  111 18 18
  112 4 4
  113 7 7
  114 6 6
  115 103 103
  116 46 46
  117 122 122
  118 41 41
  119 155 155
  120 77 77
  121 43 43
  122 12 12
  123 11 11
  124 9 9
  125 10 10
  126 7 7
  127 11 11
  128 20 20
  129 41 41
  130 50 50
  131 69 69
  132 91 91
  133 125 125
  134 33 33
  135 131 131
  136 23 23
  137 27 27
  138 5 5
  139 8 8
  140 22 22
  141 9 9
  142 9 9
  143 20 20
  144 11 11
  145 55 55
  146 24 24
  147 185 185
  148 50 50
  149 65 65
  150 28 28
  151 25 25
  152 7 7
  153 9 9
  154 46 46
  155 8 8
  156 1 1
  157 5 5
  158 10 10
  159 29 29
  160 57 57
  161 128 128
  162 105 105
  163 75 75
  164 16 16
  165 21 21
  166 14 14
  167 10 10
  168 4 4
  169 89 89
  170 13 13
  171 6 6
  172 5 5
  173 32 32
  174 26 26
  175 150 150
  176 70 70
  177 209 209
  178 68 68
  179 44 44
  180 13 13
  181 9 9
  182 3 3
  183 2 2
  184 1 1
  185 5 5
  186 4 4
  187 16 16
  188 20 20
  189 45 45
  190 83 83
  191 102 102
  192 44 44
  193 41 41
  194 15 15
  195 12 12
  196 14 14
  197 6 6
  198 2 2
  199 2 2
  200 1 1
  201 8 8
  202 9 9
  203 66 66
  204 53 53
  205 144 144
  206 112 112
  207 41 41
  208 15 15
  209 120 120
  210 24 24
  211 9 9
  212 2 2
  213 2 2
  214 1 1
  215 3 3
  216 5 5
  217 18 18
  218 142 142
  219 142 142
  220 137 137
  221 85 85
  222 81 81
  223 25 25
  224 9 9
  225 3 3
  226 1 1
  227 1 1
  228 1 1
  229 2 2
  230 2 2
  231 11 11
  232 17 17
  233 59 59
  234 63 63
  235 40 40
  236 19 19
  237 18 18
  238 6 6
  239 20 20
  240 5 5
  241 2 2
  242 1 1
  243 1 1
  244 1 1
  245 3 3
  246 4 4
  247 36 36
  248 76 76
  249 246 246
  250 69 69
  251 36 36
  252 14 14
  253 6 6
  254 3 3
  255 1 1
  256 1 1
  259 1 1
  260 1 1
  261 8 8
  262 9 9
  263 47 47
  264 35 35
  265 22 22
  266 16 16
  267 6 6
  268 2 2
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  274 1 1
  275 2 2
  276 2 2
  277 11 11
  278 28 28
  279 256 256
  280 91 91
  281 53 53
  282 14 14
  283 4 4
  284 1 1
  285 1 1
  289 1 1
  290 1 1
  291 2 2
  292 6 6
  293 24 24
  294 23 23
  295 30 30
  296 12 12
  297 5 5
  298 3 3
  299 2 2
  300 2 2
  301 2 2
  302 2 2
  303 2 2
  304 2 2
  305 3 3
  306 4 4
  307 10 10
  308 15 15
  309 49 49
  310 28 28
  311 14 14
  312 5 5
  313 2 2
  314 1 1
  320 1 1
  321 5 5
  322 36 36
  323 341 341
  324 193 193
  325 67 67
  326 19 19
  327 5 5
  328 4 4
  329 7 7
  330 8 8
  331 9 9
  332 9 9
  333 9 9
  334 9 9
  335 6 6
  336 8 8
  337 92 92
  338 999 999
  339 399 399
  340 147 147
  341 35 35
  342 8 8
  343 3 3
  344 5 5
  345 7 7
  346 7 7
  347 7 7
  348 7 7
  349 6 6
  350 3 3
  351 4 4
  352 48 48
  353 534 534
  354 186 186
  355 72 72
  356 16 16
  357 4 4
  358 3 3
  359 5 5
  360 6 6
  361 7 7
  362 7 7
  363 6 6
  364 6 6
  365 2 2
  366 3 3
  367 90 90
  368 676 676
  369 202 202
  370 77 77
  371 16 16
  372 3 3
  373 1 1
//