MassBank Record: MSBNK-Osaka_Univ-OUF00142
ACCESSION: MSBNK-Osaka_Univ-OUF00142
RECORD_TITLE: Coniferyl alcohol; GC-EI-TOF; MS; n TMS; RT:748.390 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$NAME: Coniferyl alcohol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H12O3
CH$EXACT_MASS: 180.07864
CH$SMILES: OCC=Cc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
CH$LINK: CAS
458-35-5
CH$LINK: CHEBI
17745
CH$LINK: CHEMSPIDER
1266063
CH$LINK: KEGG
C00590
CH$LINK: PUBCHEM
CID:1549095
CH$LINK: INCHIKEY
JMFRWRFFLBVWSI-NSCUHMNNSA-N
CH$LINK: COMPTOX
DTXSID50186489
AC$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 1940.170
AC$CHROMATOGRAPHY: RETENTION_TIME 748.390 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0udl-1971000000-58a2f40e1a35d994d8ce
PK$NUM_PEAK: 290
PK$PEAK: m/z int. rel.int.
85 29 29
86 12 12
87 35 35
88 45 45
89 315 315
90 57 57
91 235 235
92 30 30
93 18 18
94 56 56
95 92 92
96 11 11
97 14 14
98 11 11
99 22 22
100 4 4
101 49 49
102 165 165
103 537 537
104 78 78
105 87 87
106 15 15
107 22 22
108 8 8
109 17 17
110 13 13
111 21 21
112 9 9
113 70 70
114 28 28
115 333 333
116 114 114
117 100 100
118 34 34
119 228 228
120 27 27
121 31 31
122 7 7
123 11 11
124 12 12
125 17 17
126 11 11
127 59 59
128 137 137
129 207 207
130 77 77
131 714 714
132 165 165
133 179 179
134 56 56
135 71 71
136 43 43
137 26 26
138 6 6
139 12 12
140 18 18
141 18 18
142 8 8
143 26 26
144 24 24
145 96 96
146 21 21
147 337 337
148 60 60
149 107 107
150 24 24
151 69 69
152 14 14
153 8 8
154 3 3
155 15 15
156 4 4
157 6 6
158 5 5
159 35 35
160 34 34
161 111 111
162 97 97
163 72 72
164 18 18
165 32 32
166 62 62
167 17 17
168 6 6
169 7 7
170 5 5
171 11 11
172 7 7
173 99 99
174 118 118
175 95 95
176 29 29
177 107 107
178 32 32
179 113 113
180 30 30
181 24 24
183 1 1
185 25 25
186 13 13
187 57 57
188 31 31
189 198 198
190 71 71
191 102 102
192 186 186
193 117 117
194 42 42
195 18 18
196 5 5
197 5 5
198 3 3
199 7 7
200 3 3
201 21 21
202 20 20
203 484 484
204 999 999
205 547 547
206 250 250
207 79 79
208 21 21
209 44 44
210 13 13
211 4 4
212 3 3
214 2 2
215 3 3
216 8 8
217 37 37
218 25 25
219 247 247
220 121 121
221 82 82
222 26 26
223 54 54
224 16 16
225 8 8
226 3 3
227 1 1
228 2 2
229 1 1
230 2 2
231 3 3
233 59 59
234 131 131
235 422 422
236 127 127
237 38 38
238 12 12
239 5 5
240 3 3
242 2 2
243 2 2
244 2 2
245 5 5
246 4 4
247 6 6
248 3 3
249 18 18
250 12 12
251 20 20
252 7 7
253 20 20
254 7 7
255 4 4
256 3 3
257 1 1
259 1 1
260 2 2
261 3 3
262 2 2
263 19 19
264 10 10
265 25 25
266 13 13
267 37 37
268 19 19
269 10 10
270 4 4
271 5 5
272 2 2
273 1 1
274 1 1
275 2 2
276 3 3
277 11 11
278 11 11
279 28 28
280 17 17
281 36 36
282 14 14
283 4 4
284 2 2
285 2 2
286 2 2
287 1 1
288 3 3
289 1 1
290 2 2
291 11 11
292 18 18
293 623 623
294 524 524
295 224 224
296 72 72
297 100 100
298 38 38
299 12 12
300 4 4
301 1 1
302 2 2
304 5 5
305 4 4
306 2 2
307 4 4
308 4 4
309 166 166
310 73 73
311 29 29
312 7 7
313 3 3
314 1 1
315 2 2
316 3 3
317 4 4
319 2 2
320 1 1
322 9 9
323 123 123
324 668 668
325 233 233
326 83 83
327 21 21
328 4 4
329 2 2
332 2 2
333 1 1
335 2 2
336 2 2
351 2 2
363 1 1
364 1 1
373 1 1
374 1 1
375 1 1
378 2 2
384 1 1
386 1 1
392 1 1
394 1 1
395 2 2
397 1 1
399 1 1
400 2 2
402 2 2
406 2 2
416 1 1
417 1 1
419 1 1
421 1 1
426 1 1
427 1 1
431 2 2
433 1 1
435 1 1
437 2 2
441 1 1
442 1 1
443 1 1
446 1 1
448 1 1
453 1 1
454 2 2
456 1 1
465 1 1
466 1 1
469 2 2
470 1 1
471 2 2
472 2 2
478 1 1
483 1 1
487 1 1
488 2 2
489 1 1
491 2 2
496 1 1
497 1 1
500 1 1
//
system version 2.2.8-SNAPSHOT