MassBank Record: MSBNK-Osaka_Univ-OUF00223
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
//
system version 2.2.8-SNAPSHOT