MassBank Record: MSBNK-Osaka_Univ-OUF00153
ACCESSION: MSBNK-Osaka_Univ-OUF00153
RECORD_TITLE: D-(+)-Raffinose; GC-EI-TOF; MS; n TMS; RT:1179.948 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$NAME: D-(+)-Raffinose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C18H32O16
CH$EXACT_MASS: 504.16903
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
CH$LINK: CAS
512-69-6
CH$LINK: CHEBI
397485
CH$LINK: CHEMSPIDER
10102
CH$LINK: PUBCHEM 10542
CH$LINK: INCHIKEY
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
CH$LINK: COMPTOX
DTXSID8041111
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$CHROMATOGRAPHY: RETENTION_INDEX 3350.883
AC$CHROMATOGRAPHY: RETENTION_TIME 1179.948 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0i00-0952000000-2e1f6e2667f38f91425f
PK$NUM_PEAK: 294
PK$PEAK: m/z int. rel.int.
85 42 42
86 6 6
87 21 21
88 17 17
89 46 46
90 4 4
91 5 5
92 1 1
93 3 3
94 2 2
95 9 9
96 2 2
97 23 23
98 5 5
99 25 25
100 4 4
101 74 74
102 22 22
103 786 786
104 77 77
105 37 37
106 2 2
107 3 3
108 1 1
109 57 57
110 5 5
111 22 22
112 4 4
113 36 36
114 11 11
115 33 33
116 38 38
117 178 178
118 23 23
119 24 24
120 3 3
121 3 3
122 1 1
123 3 3
125 9 9
126 3 3
127 27 27
128 8 8
129 862 862
130 115 115
131 121 121
132 19 19
133 161 161
134 25 25
135 20 20
136 2 2
137 2 2
138 1 1
139 21 21
140 6 6
141 33 33
142 33 33
143 128 128
144 20 20
145 37 37
146 8 8
147 792 792
148 133 133
149 118 118
150 16 16
151 14 14
152 3 3
153 21 21
154 10 10
155 107 107
156 22 22
157 129 129
158 20 20
159 23 23
160 4 4
161 28 28
162 4 4
163 21 21
164 4 4
165 2 2
166 2 2
167 13 13
168 3 3
169 525 525
170 85 85
171 68 68
172 12 12
173 24 24
174 7 7
175 22 22
176 4 4
177 27 27
178 6 6
179 4 4
180 1 1
181 12 12
182 4 4
183 34 34
184 5 5
185 11 11
186 2 2
187 11 11
188 2 2
189 108 108
190 36 36
191 200 200
192 38 38
193 21 21
194 4 4
195 5 5
196 3 3
197 6 6
198 1 1
199 25 25
200 4 4
201 15 15
202 6 6
203 54 54
204 644 644
205 173 173
206 72 72
207 28 28
208 6 6
209 2 2
211 3 3
212 1 1
213 4 4
214 1 1
215 38 38
216 15 15
217 999 999
218 240 240
219 115 115
220 21 21
221 46 46
222 10 10
223 8 8
224 1 1
225 3 3
227 15 15
228 5 5
229 46 46
230 66 66
231 63 63
232 22 22
233 19 19
234 6 6
235 3 3
236 1 1
237 1 1
239 3 3
240 1 1
241 16 16
242 8 8
243 180 180
244 58 58
245 59 59
246 16 16
247 18 18
248 4 4
249 3 3
250 1 1
251 1 1
252 1 1
253 1 1
254 1 1
255 9 9
256 5 5
257 61 61
258 17 17
259 24 24
260 8 8
261 4 4
262 2 2
263 4 4
264 1 1
265 10 10
266 2 2
267 2 2
268 1 1
269 2 2
270 3 3
271 179 179
272 50 50
273 41 41
274 11 11
275 7 7
276 2 2
277 4 4
278 4 4
279 3 3
280 2 2
281 1 1
282 1 1
283 2 2
284 1 1
285 3 3
286 1 1
287 1 1
288 3 3
289 16 16
290 5 5
291 28 28
292 11 11
293 11 11
294 3 3
295 1 1
296 2 2
297 1 1
301 1 1
302 1 1
303 6 6
304 8 8
305 29 29
306 15 15
307 11 11
308 3 3
311 1 1
312 1 1
313 1 1
316 1 1
317 20 20
318 13 13
319 58 58
320 33 33
321 16 16
322 6 6
323 1 1
325 1 1
329 1 1
330 1 1
331 24 24
332 20 20
333 15 15
334 7 7
335 3 3
336 1 1
339 1 1
345 8 8
346 4 4
347 7 7
348 3 3
349 2 2
359 2 2
360 14 14
361 778 778
362 275 275
363 142 142
364 41 41
365 14 14
366 4 4
367 1 1
375 1 1
378 1 1
379 1 1
381 1 1
391 2 2
393 1 1
395 1 1
396 1 1
400 1 1
402 1 1
403 1 1
405 1 1
406 2 2
407 1 1
408 1 1
410 1 1
413 1 1
414 1 1
415 1 1
419 1 1
420 1 1
421 1 1
431 1 1
435 4 4
436 14 14
437 142 142
438 84 84
439 44 44
440 14 14
441 3 3
449 1 1
450 22 22
451 105 105
452 61 61
453 29 29
454 11 11
455 2 2
464 1 1
466 1 1
467 3 3
468 1 1
481 1 1
//
system version 2.2.8-SNAPSHOT