MassBank Record: KZ000073



 Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP:338 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000073
RECORD_TITLE: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP:338
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)