MassBank Record: MSBNK-Osaka_Univ-OUF00416
ACCESSION: MSBNK-Osaka_Univ-OUF00416
RECORD_TITLE: 4-Coumaric acid; GC-EI-TOF; MS; n TMS; RT:750.360 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$NAME: p-Coumaric acid
CH$NAME: 4-Coumaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS
501-98-4
CH$LINK: CHEBI
32373 32374 36090
CH$LINK: CHEMSPIDER
553148
CH$LINK: KEGG
C00811
CH$LINK: PUBCHEM
CID:637542
CH$LINK: INCHIKEY
NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: COMPTOX
DTXSID30901076
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$CHROMATOGRAPHY: RETENTION_INDEX 1945.163
AC$CHROMATOGRAPHY: RETENTION_TIME 750.360 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-014m-1981000000-e7648e85764a445a919c
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
85 40 40
86 7 7
87 30 30
88 92 92
89 165 165
90 87 87
91 131 131
92 46 46
93 32 32
94 7 7
95 23 23
96 6 6
97 13 13
98 5 5
99 28 28
100 9 9
101 113 113
102 166 166
103 75 75
104 22 22
105 75 75
106 11 11
107 28 28
108 4 4
109 23 23
110 6 6
111 5 5
112 1 1
113 8 8
114 14 14
115 293 293
116 98 98
117 100 100
118 93 93
119 73 73
120 14 14
121 49 49
122 9 9
123 8 8
124 17 17
125 24 24
126 4 4
127 14 14
128 20 20
129 33 33
130 20 20
131 76 76
132 22 22
133 124 124
134 23 23
135 144 144
136 21 21
137 12 12
138 2 2
139 173 173
140 21 21
141 14 14
142 39 39
143 50 50
144 21 21
145 105 105
146 60 60
147 212 212
148 69 69
149 93 93
150 30 30
151 31 31
152 3 3
153 2 2
155 2 2
157 9 9
158 5 5
159 76 76
160 21 21
161 82 82
162 16 16
163 15 15
164 11 11
165 3 3
166 4 4
167 3 3
168 1 1
171 4 4
172 2 2
173 32 32
174 13 13
175 173 173
176 54 54
177 80 80
178 17 17
179 335 335
180 58 58
181 22 22
184 1 1
185 24 24
186 6 6
187 19 19
188 6 6
189 31 31
190 58 58
191 119 119
192 100 100
193 33 33
194 5 5
195 3 3
198 1 1
199 1 1
201 5 5
202 11 11
203 174 174
204 44 44
205 29 29
206 5 5
207 10 10
208 4 4
209 7 7
210 2 2
211 1 1
212 1 1
215 1 1
216 4 4
217 32 32
218 15 15
219 999 999
220 244 244
221 78 78
222 15 15
223 84 84
224 36 36
225 14 14
226 1 1
231 5 5
232 2 2
233 115 115
234 43 43
235 19 19
236 11 11
237 2 2
243 1 1
244 3 3
245 2 2
247 16 16
248 9 9
249 618 618
250 189 189
251 78 78
252 18 18
253 1 1
263 4 4
264 2 2
265 1 1
266 1 1
267 3 3
268 1 1
269 1 1
270 1 1
271 2 2
272 1 1
273 1 1
274 1 1
275 2 2
276 1 1
277 4 4
278 3 3
279 3 3
280 2 2
281 2 2
291 1 1
292 18 18
293 751 751
294 239 239
295 92 92
296 20 20
297 2 2
298 1 1
299 2 2
300 3 3
301 2 2
302 3 3
303 1 1
304 2 2
305 2 2
306 1 1
307 37 37
308 473 473
309 146 146
310 56 56
311 12 12
312 2 2
//
system version 2.2.8-SNAPSHOT