ACCESSION: MSBNK-RIKEN-PR010129
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$CHROMATOGRAPHY: RETENTION_INDEX 2051
AC$CHROMATOGRAPHY: RETENTION_TIME 486.654 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$SPLASH: splash10-00di-9535000000-dc1aa60962d61ce2d9bb
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
  60 19 19
  61 42 42
  62 11 11
  63 31 31
  64 15 15
  65 16 16
  66 9 9
  67 7 7
  69 6 6
  70 8 8
  71 8 8
  72 24 24
  73 999 999
  74 100 100
  75 281 281
  76 54 54
  77 88 88
  78 15 15
  79 27 27
  80 4 4
  81 7 7
  82 2 2
  83 22 22
  84 5 5
  85 9 9
  86 2 2
  87 6 6
  88 11 11
  89 104 104
  90 16 16
  91 49 49
  92 24 24
  93 13 13
  94 2 2
  95 9 9
  96 9 9
  97 3 3
  98 2 2
  99 15 15
  100 2 2
  101 8 8
  102 16 16
  103 36 36
  104 18 18
  105 26 26
  106 6 6
  107 11 11
  108 3 3
  109 7 7
  110 3 3
  111 5 5
  112 1 1
  113 2 2
  114 1 1
  115 31 31
  116 13 13
  117 33 33
  118 12 12
  119 46 46
  120 23 23
  121 14 14
  122 4 4
  123 3 3
  124 2 2
  125 2 2
  126 2 2
  127 3 3
  128 7 7
  129 13 13
  130 14 14
  131 21 21
  132 25 25
  133 38 38
  134 9 9
  135 42 42
  136 8 8
  137 10 10
  138 1 1
  139 2 2
  140 6 6
  141 2 2
  142 3 3
  143 7 7
  144 4 4
  145 18 18
  146 7 7
  147 60 60
  148 16 16
  149 19 19
  150 9 9
  151 8 8
  152 2 2
  153 3 3
  154 12 12
  155 2 2
  156 1 1
  157 2 2
  158 3 3
  159 9 9
  160 17 17
  161 31 31
  162 27 27
  163 27 27
  164 5 5
  165 7 7
  166 5 5
  167 3 3
  168 1 1
  169 32 32
  170 4 4
  171 2 2
  172 1 1
  173 11 11
  174 8 8
  175 47 47
  176 22 22
  177 63 63
  178 21 21
  179 14 14
  180 4 4
  181 3 3
  182 1 1
  185 2 2
  186 1 1
  187 6 6
  188 6 6
  189 14 14
  190 25 25
  191 34 34
  192 14 14
  193 14 14
  194 5 5
  195 4 4
  196 4 4
  197 2 2
  199 1 1
  201 2 2
  202 2 2
  203 20 20
  204 17 17
  205 43 43
  206 35 35
  207 12 12
  208 3 3
  209 39 39
  210 8 8
  211 3 3
  212 1 1
  213 1 1
  215 1 1
  216 2 2
  217 6 6
  218 46 46
  219 43 43
  220 44 44
  221 27 27
  222 25 25
  223 7 7
  224 2 2
  225 1 1
  227 1 1
  230 1 1
  231 3 3
  232 5 5
  233 17 17
  234 21 21
  235 12 12
  236 6 6
  237 5 5
  238 2 2
  239 7 7
  240 1 1
  245 1 1
  246 1 1
  247 11 11
  248 26 26
  249 81 81
  250 20 20
  251 11 11
  252 3 3
  253 1 1
  254 1 1
  259 1 1
  261 2 2
  262 3 3
  263 16 16
  264 12 12
  265 7 7
  266 3 3
  267 2 2
  268 1 1
  277 5 5
  278 4 4
  279 79 79
  280 29 29
  281 11 11
  282 2 2
  283 1 1
  287 1 1
  292 2 2
  293 8 8
  294 6 6
  295 9 9
  296 3 3
  297 1 1
  303 1 1
  304 1 1
  305 1 1
  306 1 1
  307 3 3
  308 4 4
  309 16 16
  310 7 7
  311 4 4
  312 1 1
  321 1 1
  322 6 6
  323 117 117
  324 53 53
  325 19 19
  326 4 4
  327 1 1
  328 1 1
  329 2 2
  330 3 3
  331 2 2
  332 2 2
  333 3 3
  334 2 2
  335 2 2
  336 1 1
  337 17 17
  338 298 298
  339 119 119
  340 45 45
  341 12 12
  342 2 2
  343 1 1
  344 1 1
  345 2 2
  346 2 2
  347 2 2
  348 2 2
  349 1 1
  350 1 1
  352 8 8
  353 139 139
  354 52 52
  355 20 20
  356 5 5
  357 1 1
  359 1 1
  360 1 1
  361 2 2
  362 1 1
  363 2 2
  364 2 2
  365 1 1
  367 15 15
  368 207 207
  369 65 65
  370 25 25
  371 6 6
//