MassBank Record: MSBNK-RIKEN-PR010130
ACCESSION: MSBNK-RIKEN-PR010130
RECORD_TITLE: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Sinapic acid
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H12O5
CH$EXACT_MASS: 224.06847
CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
CH$LINK: CAS
530-59-6
CH$LINK: CHEBI
15714
CH$LINK: CHEMSPIDER
553361
CH$LINK: COMPTOX
DTXSID40862129
CH$LINK: INCHIKEY
PCMORTLOPMLEFB-ONEGZZNKSA-N
CH$LINK: KAPPAVIEW
KPC00975
CH$LINK: KEGG
C00482
CH$LINK: KNAPSACK
C00002776
CH$LINK: NIKKAJI
J11.713G
CH$LINK: PUBCHEM
CID:637775
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$CHROMATOGRAPHY: RETENTION_INDEX 2239.2
AC$CHROMATOGRAPHY: RETENTION_TIME 521.172 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C17H28O5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 368.14753
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9636000000-15691f6a00fd74dadf7a
PK$NUM_PEAK: 299
PK$PEAK: m/z int. rel.int.
60 18 18
61 40 40
62 12 12
63 30 30
64 14 14
65 16 16
66 9 9
67 9 9
68 1 1
69 7 7
70 9 9
71 9 9
72 28 28
73 999 999
74 101 101
75 289 289
76 58 58
77 81 81
78 15 15
79 30 30
80 4 4
81 8 8
82 4 4
83 22 22
84 6 6
85 10 10
86 3 3
87 7 7
88 13 13
89 108 108
90 17 17
91 52 52
92 24 24
93 14 14
94 3 3
95 10 10
96 9 9
97 5 5
98 3 3
99 16 16
100 3 3
101 9 9
102 17 17
103 40 40
104 22 22
105 26 26
106 6 6
107 12 12
108 3 3
109 8 8
110 3 3
111 6 6
112 2 2
113 3 3
114 2 2
115 34 34
116 17 17
117 55 55
118 16 16
119 52 52
120 26 26
121 14 14
122 5 5
123 4 4
124 2 2
125 4 4
126 3 3
127 4 4
128 7 7
129 20 20
130 18 18
131 26 26
132 36 36
133 44 44
134 12 12
135 43 43
136 8 8
137 9 9
138 2 2
139 3 3
140 8 8
141 3 3
142 4 4
143 8 8
144 5 5
145 22 22
146 9 9
147 65 65
148 17 17
149 22 22
150 10 10
151 9 9
152 3 3
153 3 3
154 19 19
155 4 4
156 1 1
157 2 2
158 4 4
159 10 10
160 19 19
161 36 36
162 39 39
163 25 25
164 6 6
165 7 7
166 5 5
167 4 4
168 2 2
169 39 39
170 5 5
171 3 3
172 2 2
173 11 11
174 9 9
175 54 54
176 26 26
177 74 74
178 23 23
179 15 15
180 4 4
181 3 3
182 1 1
183 1 1
184 1 1
185 2 2
186 2 2
187 5 5
188 8 8
189 16 16
190 28 28
191 35 35
192 15 15
193 14 14
194 5 5
195 4 4
196 5 5
197 2 2
198 1 1
199 1 1
200 1 1
201 4 4
202 3 3
203 22 22
204 17 17
205 49 49
206 37 37
207 13 13
208 4 4
209 39 39
210 8 8
211 3 3
212 1 1
213 1 1
214 1 1
215 1 1
216 2 2
217 6 6
218 49 49
219 45 45
220 45 45
221 27 27
222 27 27
223 8 8
224 3 3
225 1 1
226 1 1
227 1 1
229 1 1
230 1 1
231 4 4
232 6 6
233 21 21
234 22 22
235 13 13
236 6 6
237 6 6
238 2 2
239 7 7
240 2 2
241 1 1
242 1 1
243 1 1
245 1 1
246 1 1
247 12 12
248 23 23
249 89 89
250 22 22
251 12 12
252 5 5
253 1 1
254 1 1
259 1 1
260 1 1
261 3 3
262 2 2
263 15 15
264 12 12
265 7 7
266 5 5
267 1 1
268 1 1
272 1 1
273 1 1
274 1 1
275 1 1
276 1 1
277 4 4
278 5 5
279 90 90
280 31 31
281 12 12
282 2 2
283 1 1
289 1 1
290 1 1
291 1 1
292 2 2
293 10 10
294 7 7
295 10 10
296 4 4
297 2 2
298 1 1
299 1 1
302 1 1
303 1 1
304 1 1
305 1 1
306 1 1
307 4 4
308 4 4
309 17 17
310 8 8
311 4 4
312 2 2
313 1 1
321 1 1
322 5 5
323 115 115
324 56 56
325 21 21
326 5 5
327 2 2
328 2 2
329 2 2
330 3 3
331 3 3
332 3 3
333 3 3
334 3 3
335 2 2
336 3 3
337 16 16
338 321 321
339 130 130
340 49 49
341 15 15
342 3 3
343 1 1
344 1 1
345 2 2
346 2 2
347 2 2
348 2 2
349 2 2
350 2 2
351 1 1
352 9 9
353 160 160
354 61 61
355 23 23
356 5 5
357 2 2
358 1 1
359 1 1
360 2 2
361 2 2
362 2 2
363 2 2
364 2 2
365 2 2
366 2 2
367 16 16
368 240 240
369 76 76
370 31 31
371 6 6
372 1 1
393 1 1
435 1 1
474 1 1
508 1 1
525 1 1
644 1 1
663 1 1
692 1 1
767 1 1
//
