ACCESSION: MSBNK-Osaka_Univ-OUF00223
RECORD_TITLE: (-)-Epicatechin; GC-EI-TOF; MS; n TMS; RT:1045.275 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$NAME: (-)-Epicatechin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.07904
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
CH$LINK: CAS 17334-50-8
CH$LINK: CHEBI 90
CH$LINK: CHEMSPIDER 65230
CH$LINK: KEGG C09727
CH$LINK: PUBCHEM CID:72276
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
CH$LINK: COMPTOX DTXSID4045133

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$CHROMATOGRAPHY: RETENTION_INDEX 2840.944
AC$CHROMATOGRAPHY: RETENTION_TIME 1045.275 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0649000000-e7a2620a4d8b1c243de3
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
  85 13 13
  86 3 3
  87 9 9
  88 7 7
  89 23 23
  90 5 5
  91 33 33
  92 5 5
  93 7 7
  94 2 2
  95 7 7
  96 3 3
  97 6 6
  98 2 2
  99 20 20
  100 2 2
  101 8 8
  102 6 6
  103 56 56
  104 15 15
  105 32 32
  106 4 4
  107 7 7
  109 8 8
  110 2 2
  111 4 4
  112 3 3
  113 3 3
  114 1 1
  115 34 34
  116 7 7
  117 37 37
  118 7 7
  119 32 32
  120 5 5
  121 11 11
  122 2 2
  123 5 5
  125 7 7
  126 2 2
  127 5 5
  128 11 11
  129 21 21
  130 3 3
  131 50 50
  132 9 9
  133 121 121
  134 20 20
  135 36 36
  136 6 6
  137 8 8
  138 2 2
  139 3 3
  141 5 5
  142 1 1
  143 10 10
  144 2 2
  145 13 13
  146 3 3
  147 210 210
  148 38 38
  149 61 61
  150 15 15
  151 13 13
  152 3 3
  153 4 4
  155 2 2
  157 5 5
  158 1 1
  159 6 6
  160 7 7
  161 16 16
  162 5 5
  163 22 22
  164 7 7
  165 20 20
  166 7 7
  167 6 6
  168 1 1
  169 2 2
  170 1 1
  171 3 3
  173 6 6
  174 4 4
  175 12 12
  176 6 6
  177 26 26
  178 24 24
  179 425 425
  180 78 78
  181 30 30
  182 5 5
  183 16 16
  184 3 3
  185 3 3
  186 1 1
  187 3 3
  188 2 2
  189 14 14
  190 6 6
  191 88 88
  192 24 24
  193 50 50
  194 11 11
  195 14 14
  196 4 4
  197 3 3
  198 1 1
  199 2 2
  201 3 3
  202 2 2
  203 23 23
  204 10 10
  205 21 21
  206 26 26
  207 29 29
  208 9 9
  209 16 16
  210 4 4
  211 4 4
  212 1 1
  213 1 1
  214 1 1
  215 2 2
  216 2 2
  217 7 7
  218 2 2
  219 11 11
  220 7 7
  221 12 12
  222 4 4
  223 17 17
  224 6 6
  225 5 5
  226 2 2
  227 1 1
  229 2 2
  230 1 1
  231 2 2
  232 1 1
  233 9 9
  234 4 4
  235 17 17
  236 7 7
  237 19 19
  238 7 7
  239 23 23
  240 9 9
  241 5 5
  242 2 2
  243 2 2
  244 1 1
  245 1 1
  247 8 8
  248 4 4
  249 89 89
  250 36 36
  251 32 32
  252 13 13
  253 23 23
  254 18 18
  255 8 8
  256 4 4
  257 2 2
  258 1 1
  259 2 2
  260 1 1
  261 3 3
  262 1 1
  263 9 9
  264 5 5
  265 61 61
  266 22 22
  267 169 169
  268 46 46
  269 21 21
  270 4 4
  273 1 1
  274 1 1
  275 1 1
  276 1 1
  277 5 5
  278 2 2
  279 12 12
  280 112 112
  281 66 66
  282 31 31
  283 45 45
  284 13 13
  285 4 4
  286 1 1
  289 2 2
  291 6 6
  292 3 3
  293 12 12
  294 15 15
  295 13 13
  296 5 5
  297 3 3
  298 1 1
  302 1 1
  304 1 1
  305 3 3
  306 2 2
  307 11 11
  308 5 5
  309 5 5
  310 3 3
  311 4 4
  312 2 2
  313 1 1
  314 1 1
  317 1 1
  318 4 4
  319 1 1
  320 1 1
  321 2 2
  322 1 1
  323 4 4
  324 3 3
  325 6 6
  326 3 3
  327 3 3
  328 1 1
  329 1 1
  330 1 1
  331 2 2
  332 1 1
  333 1 1
  335 2 2
  336 1 1
  337 6 6
  338 6 6
  339 13 13
  340 10 10
  341 8 8
  342 3 3
  343 2 2
  344 1 1
  349 1 1
  351 2 2
  352 8 8
  353 23 23
  354 37 37
  355 438 438
  356 216 216
  357 97 97
  358 31 31
  359 10 10
  360 2 2
  365 3 3
  366 8 8
  367 68 68
  368 999 999
  369 391 391
  370 179 179
  371 50 50
  372 15 15
  373 4 4
  374 1 1
  375 1 1
  380 1 1
  381 4 4
  382 11 11
  383 63 63
  384 29 29
  385 14 14
  386 4 4
  387 1 1
  395 2 2
  396 1 1
  397 1 1
  398 1 1
  399 1 1
  400 1 1
  401 1 1
  431 2 2
  432 1 1
  445 1 1
  455 1 1
  456 1 1
  457 2 2
  458 1 1
  459 2 2
  460 2 2
  461 2 2
  462 1 1
  471 4 4
  472 4 4
  473 2 2
  486 3 3
  487 15 15
  488 9 9
  489 5 5
  490 2 2
//