MassBank Record: MSBNK-RIKEN-PR010129
ACCESSION: MSBNK-RIKEN-PR010129
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$CHROMATOGRAPHY: RETENTION_INDEX 2051
AC$CHROMATOGRAPHY: RETENTION_TIME 486.654 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-9535000000-dc1aa60962d61ce2d9bb
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
60 19 19
61 42 42
62 11 11
63 31 31
64 15 15
65 16 16
66 9 9
67 7 7
69 6 6
70 8 8
71 8 8
72 24 24
73 999 999
74 100 100
75 281 281
76 54 54
77 88 88
78 15 15
79 27 27
80 4 4
81 7 7
82 2 2
83 22 22
84 5 5
85 9 9
86 2 2
87 6 6
88 11 11
89 104 104
90 16 16
91 49 49
92 24 24
93 13 13
94 2 2
95 9 9
96 9 9
97 3 3
98 2 2
99 15 15
100 2 2
101 8 8
102 16 16
103 36 36
104 18 18
105 26 26
106 6 6
107 11 11
108 3 3
109 7 7
110 3 3
111 5 5
112 1 1
113 2 2
114 1 1
115 31 31
116 13 13
117 33 33
118 12 12
119 46 46
120 23 23
121 14 14
122 4 4
123 3 3
124 2 2
125 2 2
126 2 2
127 3 3
128 7 7
129 13 13
130 14 14
131 21 21
132 25 25
133 38 38
134 9 9
135 42 42
136 8 8
137 10 10
138 1 1
139 2 2
140 6 6
141 2 2
142 3 3
143 7 7
144 4 4
145 18 18
146 7 7
147 60 60
148 16 16
149 19 19
150 9 9
151 8 8
152 2 2
153 3 3
154 12 12
155 2 2
156 1 1
157 2 2
158 3 3
159 9 9
160 17 17
161 31 31
162 27 27
163 27 27
164 5 5
165 7 7
166 5 5
167 3 3
168 1 1
169 32 32
170 4 4
171 2 2
172 1 1
173 11 11
174 8 8
175 47 47
176 22 22
177 63 63
178 21 21
179 14 14
180 4 4
181 3 3
182 1 1
185 2 2
186 1 1
187 6 6
188 6 6
189 14 14
190 25 25
191 34 34
192 14 14
193 14 14
194 5 5
195 4 4
196 4 4
197 2 2
199 1 1
201 2 2
202 2 2
203 20 20
204 17 17
205 43 43
206 35 35
207 12 12
208 3 3
209 39 39
210 8 8
211 3 3
212 1 1
213 1 1
215 1 1
216 2 2
217 6 6
218 46 46
219 43 43
220 44 44
221 27 27
222 25 25
223 7 7
224 2 2
225 1 1
227 1 1
230 1 1
231 3 3
232 5 5
233 17 17
234 21 21
235 12 12
236 6 6
237 5 5
238 2 2
239 7 7
240 1 1
245 1 1
246 1 1
247 11 11
248 26 26
249 81 81
250 20 20
251 11 11
252 3 3
253 1 1
254 1 1
259 1 1
261 2 2
262 3 3
263 16 16
264 12 12
265 7 7
266 3 3
267 2 2
268 1 1
277 5 5
278 4 4
279 79 79
280 29 29
281 11 11
282 2 2
283 1 1
287 1 1
292 2 2
293 8 8
294 6 6
295 9 9
296 3 3
297 1 1
303 1 1
304 1 1
305 1 1
306 1 1
307 3 3
308 4 4
309 16 16
310 7 7
311 4 4
312 1 1
321 1 1
322 6 6
323 117 117
324 53 53
325 19 19
326 4 4
327 1 1
328 1 1
329 2 2
330 3 3
331 2 2
332 2 2
333 3 3
334 2 2
335 2 2
336 1 1
337 17 17
338 298 298
339 119 119
340 45 45
341 12 12
342 2 2
343 1 1
344 1 1
345 2 2
346 2 2
347 2 2
348 2 2
349 1 1
350 1 1
352 8 8
353 139 139
354 52 52
355 20 20
356 5 5
357 1 1
359 1 1
360 1 1
361 2 2
362 1 1
363 2 2
364 2 2
365 1 1
367 15 15
368 207 207
369 65 65
370 25 25
371 6 6
//
