MassBank Record: MSBNK-Osaka_Univ-OUF00136
ACCESSION: MSBNK-Osaka_Univ-OUF00136
RECORD_TITLE: Chlorogenic acid; GC-EI-TOF; MS; n TMS; RT:1078.990 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 2965.337
AC$CHROMATOGRAPHY: RETENTION_TIME 1078.990 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-052b-0975000000-25fbc0fd86e2102b1846
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
85 16 16
87 18 18
88 17 17
89 36 36
91 72 72
92 14 14
93 72 72
94 5 5
95 26 26
96 7 7
97 10 10
98 10 10
99 12 12
100 2 2
101 47 47
102 13 13
103 164 164
104 19 19
105 61 61
106 4 4
109 6 6
110 6 6
111 11 11
113 8 8
114 3 3
115 85 85
116 27 27
117 85 85
118 6 6
119 56 56
120 10 10
121 22 22
122 3 3
123 15 15
126 10 10
127 28 28
128 19 19
129 163 163
130 29 29
131 109 109
132 24 24
133 237 237
134 34 34
135 61 61
137 22 22
139 24 24
140 6 6
141 40 40
142 30 30
143 121 121
144 3 3
145 31 31
146 2 2
147 999 999
148 163 163
149 145 145
150 18 18
151 84 84
152 6 6
153 14 14
154 6 6
155 33 33
156 21 21
157 24 24
159 10 10
160 13 13
161 27 27
162 5 5
163 39 39
164 11 11
165 14 14
166 35 35
167 149 149
168 24 24
169 22 22
171 5 5
172 5 5
173 2 2
174 11 11
175 24 24
176 9 9
177 22 22
179 13 13
180 3 3
181 29 29
182 36 36
183 84 84
184 18 18
185 9 9
187 7 7
188 9 9
189 34 34
190 25 25
191 444 444
192 95 95
193 109 109
194 22 22
195 20 20
196 7 7
197 3 3
199 3 3
201 14 14
202 9 9
203 25 25
204 52 52
205 25 25
207 30 30
208 7 7
209 11 11
210 1 1
211 15 15
212 5 5
213 1 1
215 33 33
216 33 33
217 69 69
218 28 28
219 552 552
220 110 110
221 73 73
222 11 11
223 30 30
224 11 11
225 20 20
226 6 6
227 2 2
229 4 4
230 59 59
231 18 18
232 5 5
233 30 30
234 4 4
235 10 10
236 15 15
237 13 13
238 8 8
239 282 282
240 103 103
241 48 48
242 11 11
243 35 35
244 16 16
245 4 4
246 8 8
247 9 9
249 33 33
250 5 5
251 10 10
252 1 1
253 3 3
254 26 26
255 833 833
256 250 250
257 146 146
258 38 38
259 10 10
260 3 3
261 7 7
263 3 3
265 6 6
266 3 3
267 47 47
268 10 10
269 17 17
271 3 3
274 6 6
275 8 8
276 6 6
277 20 20
279 18 18
280 32 32
281 18 18
282 10 10
283 59 59
284 19 19
285 21 21
286 4 4
287 6 6
289 6 6
291 46 46
292 68 68
293 57 57
294 10 10
296 7 7
297 13 13
298 1 1
299 23 23
300 7 7
301 1 1
302 4 4
304 12 12
305 26 26
306 20 20
307 460 460
308 157 157
309 59 59
310 7 7
311 3 3
312 1 1
313 17 17
314 9 9
315 11 11
317 3 3
319 2 2
320 5 5
321 6 6
323 9 9
324 212 212
325 69 69
326 22 22
327 3 3
328 5 5
329 15 15
330 8 8
331 14 14
332 10 10
333 30 30
334 35 35
335 20 20
336 18 18
338 15 15
341 2 2
344 36 36
345 674 674
346 299 299
347 129 129
348 45 45
349 12 12
350 4 4
352 6 6
356 3 3
359 1 1
360 9 9
361 6 6
363 3 3
365 3 3
369 4 4
370 6 6
371 8 8
372 70 70
373 24 24
374 15 15
378 6 6
381 26 26
382 12 12
384 2 2
385 9 9
386 1 1
388 1 1
389 3 3
391 1 1
392 6 6
395 1 1
396 25 25
397 69 69
398 31 31
399 16 16
400 1 1
405 1 1
414 4 4
418 2 2
419 7 7
424 7 7
425 2 2
428 3 3
429 7 7
434 7 7
438 2 2
440 10 10
443 6 6
445 7 7
447 11 11
448 3 3
449 2 2
450 5 5
453 6 6
457 3 3
463 4 4
471 11 11
473 3 3
485 5 5
488 8 8
494 1 1
496 5 5
497 2 2
500 2 2
//
system version 2.2.8-SNAPSHOT