ACCESSION: MSBNK-Osaka_Univ-OUF00224
RECORD_TITLE: (-)-Epigallo catechin; GC-EI-TOF; MS; n TMS; RT:1063.329 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$NAME: Epigallocatechin
CH$NAME: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CH$NAME: (-)-epigallocatechin
CH$NAME: (-)-Epigallo catechin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.07395
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
CH$LINK: CAS 970-74-1
CH$LINK: CHEBI 42255
CH$LINK: CHEMSPIDER 65231
CH$LINK: COMPTOX DTXSID40891550
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N
CH$LINK: KEGG C12136
CH$LINK: LIPIDMAPS LMPK12020004
CH$LINK: PUBCHEM CID:72277

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$CHROMATOGRAPHY: RETENTION_INDEX 2906.682
AC$CHROMATOGRAPHY: RETENTION_TIME 1063.329 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0978700000-567c7251027c80e91a01
PK$NUM_PEAK: 338
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 4 4
  87 18 18
  88 7 7
  89 30 30
  90 9 9
  91 67 67
  92 7 7
  93 15 15
  94 2 2
  95 8 8
  96 8 8
  97 12 12
  98 3 3
  99 28 28
  100 1 1
  101 10 10
  102 10 10
  103 137 137
  104 22 22
  105 51 51
  106 8 8
  107 11 11
  108 1 1
  109 10 10
  110 4 4
  111 13 13
  112 6 6
  113 4 4
  114 1 1
  115 52 52
  116 11 11
  117 41 41
  118 13 13
  119 57 57
  120 9 9
  121 15 15
  122 1 1
  123 6 6
  124 1 1
  125 4 4
  126 12 12
  127 11 11
  128 20 20
  129 31 31
  130 5 5
  131 98 98
  132 19 19
  133 230 230
  134 36 36
  135 54 54
  136 9 9
  137 9 9
  138 2 2
  139 3 3
  140 1 1
  141 10 10
  142 3 3
  143 24 24
  144 3 3
  145 32 32
  146 6 6
  147 558 558
  148 94 94
  149 87 87
  150 14 14
  151 18 18
  152 5 5
  153 5 5
  154 2 2
  155 5 5
  157 11 11
  158 1 1
  159 11 11
  160 3 3
  161 20 20
  162 4 4
  163 22 22
  164 7 7
  165 28 28
  166 8 8
  167 10 10
  168 1 1
  169 3 3
  170 1 1
  171 3 3
  172 1 1
  173 5 5
  174 3 3
  175 13 13
  176 5 5
  177 41 41
  178 14 14
  179 41 41
  180 26 26
  181 16 16
  182 4 4
  183 14 14
  184 2 2
  185 4 4
  186 1 1
  187 4 4
  188 1 1
  189 17 17
  190 6 6
  191 49 49
  192 24 24
  193 127 127
  194 27 27
  195 52 52
  196 11 11
  197 7 7
  198 1 1
  199 2 2
  200 1 1
  201 4 4
  202 3 3
  203 18 18
  204 9 9
  205 39 39
  206 12 12
  207 93 93
  208 25 25
  209 42 42
  210 11 11
  211 11 11
  212 3 3
  213 3 3
  215 4 4
  216 3 3
  217 14 14
  218 4 4
  219 21 21
  220 7 7
  221 24 24
  222 7 7
  223 20 20
  224 10 10
  225 8 8
  226 2 2
  227 2 2
  228 1 1
  229 3 3
  230 1 1
  231 5 5
  232 2 2
  233 13 13
  234 4 4
  235 22 22
  236 10 10
  237 39 39
  238 15 15
  239 53 53
  240 17 17
  241 9 9
  242 2 2
  243 2 2
  244 1 1
  245 2 2
  246 1 1
  247 6 6
  248 4 4
  249 30 30
  250 13 13
  251 52 52
  252 22 22
  253 39 39
  254 35 35
  255 16 16
  256 5 5
  257 1 1
  258 1 1
  259 1 1
  260 1 1
  261 7 7
  262 3 3
  263 32 32
  264 15 15
  265 89 89
  266 36 36
  267 371 371
  268 98 98
  269 46 46
  270 10 10
  271 3 3
  272 1 1
  273 3 3
  274 1 1
  275 3 3
  276 2 2
  277 14 14
  278 8 8
  279 55 55
  280 28 28
  281 81 81
  282 40 40
  283 112 112
  284 33 33
  285 12 12
  286 3 3
  288 1 1
  289 7 7
  290 3 3
  291 23 23
  292 11 11
  293 25 25
  294 20 20
  295 33 33
  296 12 12
  297 9 9
  298 3 3
  299 1 1
  301 1 1
  302 1 1
  303 2 2
  304 1 1
  305 9 9
  306 5 5
  307 29 29
  308 12 12
  309 12 12
  310 13 13
  311 11 11
  312 5 5
  313 3 3
  314 1 1
  315 1 1
  317 2 2
  318 5 5
  319 3 3
  320 1 1
  321 7 7
  322 4 4
  323 9 9
  324 10 10
  325 61 61
  326 34 34
  327 19 19
  328 7 7
  329 2 2
  330 1 1
  331 1 1
  332 1 1
  334 1 1
  335 3 3
  336 4 4
  337 17 17
  338 12 12
  339 33 33
  340 21 21
  341 16 16
  342 7 7
  343 6 6
  344 2 2
  345 2 2
  346 1 1
  349 2 2
  350 2 2
  351 7 7
  352 9 9
  353 56 56
  354 70 70
  355 757 757
  356 356 356
  357 163 163
  358 52 52
  359 17 17
  360 3 3
  361 2 2
  362 9 9
  363 2 2
  365 3 3
  366 6 6
  367 19 19
  368 137 137
  369 68 68
  370 37 37
  371 15 15
  372 5 5
  373 2 2
  374 1 1
  377 2 2
  378 1 1
  379 4 4
  380 6 6
  381 22 22
  382 29 29
  383 82 82
  384 44 44
  385 21 21
  386 5 5
  387 1 1
  394 1 1
  395 7 7
  396 6 6
  397 8 8
  398 3 3
  399 3 3
  400 1 1
  401 1 1
  411 1 1
  412 1 1
  413 1 1
  414 2 2
  415 2 2
  416 1 1
  427 1 1
  428 2 2
  429 2 2
  430 2 2
  431 2 2
  440 3 3
  441 5 5
  442 5 5
  443 9 9
  444 4 4
  445 2 2
  446 1 1
  452 1 1
  453 4 4
  454 20 20
  455 159 159
  456 999 999
  457 544 544
  458 283 283
  459 104 104
  460 34 34
  461 8 8
  462 2 2
  463 1 1
  469 2 2
  470 2 2
  471 4 4
  472 2 2
  485 1 1
  487 4 4
  488 1 1
  489 1 1
//