MassBank Record: MSBNK-Osaka_Univ-OUF00224
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
//
system version 2.2.8-SNAPSHOT