MassBank Record: MSBNK-Osaka_Univ-OUF00135
ACCESSION: MSBNK-Osaka_Univ-OUF00135
RECORD_TITLE: Chlorogenic acid; GC-EI-TOF; MS; n TMS; RT:1111.990 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$NAME: Chlorogenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H18O9
CH$EXACT_MASS: 354.09508
CH$SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
CH$LINK: CAS
327-97-9
CH$LINK: CHEBI
16112
CH$LINK: CHEMBL CHEMBL284616
CH$LINK: CHEMSPIDER
1405788
CH$LINK: INCHIKEY
CWVRJTMFETXNAD-JUHZACGLSA-N
CH$LINK: KEGG
C00852 C12209
CH$LINK: PUBCHEM
CID:1794427
AC$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 3092.214
AC$CHROMATOGRAPHY: RETENTION_TIME 1111.990 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-052b-0975000000-7ff0681e9983191145ac
PK$NUM_PEAK: 320
PK$PEAK: m/z int. rel.int.
85 20 20
86 5 5
87 17 17
88 19 19
89 36 36
90 8 8
91 70 70
92 18 18
93 55 55
94 12 12
95 21 21
96 4 4
97 13 13
98 4 4
99 25 25
100 5 5
101 44 44
102 20 20
103 165 165
104 23 23
105 46 46
106 7 7
107 9 9
108 4 4
109 17 17
110 4 4
111 22 22
112 9 9
113 19 19
114 5 5
115 80 80
116 28 28
117 90 90
118 14 14
119 35 35
120 7 7
121 27 27
122 4 4
123 14 14
124 3 3
125 13 13
126 6 6
127 23 23
128 17 17
129 148 148
130 24 24
131 100 100
132 20 20
133 233 233
134 36 36
135 57 57
136 11 11
137 17 17
138 6 6
139 19 19
140 7 7
141 41 41
142 20 20
143 112 112
144 18 18
145 32 32
146 9 9
147 999 999
148 166 166
149 136 136
150 20 20
151 87 87
152 16 16
153 17 17
154 10 10
155 36 36
156 27 27
157 28 28
158 6 6
159 12 12
160 12 12
161 29 29
162 8 8
163 40 40
164 11 11
165 20 20
166 34 34
167 111 111
168 22 22
169 20 20
170 5 5
171 8 8
172 3 3
173 13 13
174 5 5
175 29 29
176 7 7
177 19 19
178 4 4
179 21 21
180 8 8
181 32 32
182 29 29
183 89 89
184 19 19
185 13 13
186 5 5
187 7 7
188 3 3
189 32 32
190 25 25
191 435 435
192 96 96
193 96 96
194 19 19
195 28 28
196 5 5
197 6 6
198 1 1
199 5 5
200 2 2
201 18 18
202 7 7
203 27 27
204 54 54
205 31 31
206 11 11
207 23 23
208 7 7
209 18 18
210 10 10
211 13 13
212 3 3
213 5 5
214 2 2
215 28 28
216 26 26
217 64 64
218 25 25
219 546 546
220 103 103
221 56 56
222 11 11
223 35 35
224 12 12
225 18 18
226 6 6
227 4 4
228 3 3
229 11 11
230 57 57
231 25 25
232 12 12
233 32 32
234 8 8
235 9 9
236 17 17
237 10 10
238 7 7
239 261 261
240 85 85
241 42 42
242 19 19
243 32 32
244 20 20
245 17 17
246 8 8
247 10 10
248 6 6
249 40 40
250 14 14
251 11 11
252 4 4
253 5 5
254 18 18
255 818 818
256 220 220
257 131 131
258 29 29
259 14 14
260 5 5
261 7 7
262 2 2
263 7 7
264 3 3
265 7 7
266 3 3
267 37 37
268 13 13
269 9 9
270 3 3
271 9 9
272 4 4
273 9 9
274 3 3
275 4 4
276 2 2
277 14 14
278 6 6
279 29 29
280 33 33
281 17 17
282 13 13
283 58 58
284 21 21
285 23 23
286 7 7
287 7 7
288 2 2
289 12 12
290 10 10
291 34 34
292 65 65
293 39 39
294 17 17
295 6 6
296 3 3
297 6 6
298 4 4
299 15 15
300 6 6
301 3 3
302 3 3
303 4 4
304 5 5
305 38 38
306 29 29
307 430 430
308 138 138
309 58 58
310 15 15
311 6 6
312 3 3
313 25 25
314 9 9
315 7 7
316 2 2
317 3 3
318 2 2
319 2 2
320 2 2
321 2 2
322 4 4
323 11 11
324 211 211
325 72 72
326 30 30
327 20 20
328 7 7
329 19 19
330 10 10
331 21 21
332 10 10
333 36 36
334 36 36
335 14 14
336 5 5
337 3 3
338 1 1
339 1 1
340 1 1
341 3 3
342 2 2
343 7 7
344 38 38
345 711 711
346 282 282
347 134 134
348 41 41
349 12 12
350 3 3
351 2 2
352 1 1
355 2 2
356 2 2
357 10 10
358 4 4
359 3 3
360 1 1
361 1 1
363 1 1
365 1 1
370 1 1
371 8 8
372 76 76
373 38 38
374 19 19
375 10 10
376 3 3
377 2 2
379 1 1
380 5 5
381 50 50
382 22 22
383 12 12
384 2 2
385 1 1
388 1 1
389 5 5
390 2 2
395 6 6
396 28 28
397 85 85
398 39 39
399 20 20
400 6 6
401 1 1
406 2 2
407 1 1
418 2 2
419 20 20
420 11 11
421 4 4
422 1 1
434 1 1
447 2 2
448 2 2
449 1 1
461 1 1
462 7 7
463 7 7
464 2 2
469 2 2
470 2 2
471 2 2
//
system version 2.2.8-SNAPSHOT