MassBank Record: MSBNK-Osaka_Univ-OUF00007
ACCESSION: MSBNK-Osaka_Univ-OUF00007
RECORD_TITLE: 1-Kestose; GC-EI-TOF; MS; n TMS; RT:1180.936 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$NAME: 1-Kestose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C19H34O16
CH$EXACT_MASS: 518.18469
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(COOC(CC)(O3)C(O)C(O)C(CO)3)(O2)C(O)C(O)C(CO)2
CH$IUPAC: InChI=1S/C19H34O16/c1-2-18(15(28)11(24)8(4-21)32-18)35-30-6-19(16(29)12(25)9(5-22)33-19)34-17-14(27)13(26)10(23)7(3-20)31-17/h7-17,20-29H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16+,17-,18+,19+/m1/s1
CH$LINK: CAS
470-69-9
CH$LINK: INCHIKEY
XMQMBYAYWCCFHQ-DPVQPYEZSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 3354.339
AC$CHROMATOGRAPHY: RETENTION_TIME 1180.936 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-014i-0952000000-f6b2b9a70f1b8a9a4827
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
85 23 23
86 4 4
87 16 16
88 11 11
89 31 31
90 4 4
91 5 5
92 1 1
93 2 2
94 3 3
95 7 7
96 2 2
97 14 14
98 4 4
99 21 21
100 4 4
101 43 43
102 31 31
103 566 566
104 57 57
105 29 29
106 2 2
107 3 3
108 1 1
109 37 37
110 3 3
111 21 21
112 4 4
113 27 27
114 6 6
115 26 26
116 18 18
117 113 113
118 13 13
119 17 17
120 2 2
121 2 2
123 1 1
125 6 6
126 3 3
127 24 24
128 7 7
129 464 464
130 70 70
131 73 73
132 12 12
133 109 109
134 15 15
135 13 13
136 1 1
137 1 1
139 13 13
140 7 7
141 23 23
142 36 36
143 88 88
144 14 14
145 32 32
146 6 6
147 506 506
148 81 81
149 75 75
150 10 10
151 9 9
152 2 2
153 16 16
154 11 11
155 59 59
156 13 13
157 87 87
158 13 13
159 14 14
160 2 2
161 9 9
162 2 2
163 14 14
164 3 3
165 2 2
166 1 1
167 11 11
168 3 3
169 386 386
170 59 59
171 37 37
172 5 5
173 28 28
174 5 5
175 11 11
176 2 2
177 17 17
178 4 4
179 4 4
180 1 1
181 10 10
182 5 5
183 35 35
184 6 6
185 16 16
186 3 3
187 6 6
188 2 2
189 66 66
190 18 18
191 113 113
192 22 22
193 12 12
194 1 1
195 4 4
196 1 1
197 4 4
198 1 1
199 18 18
200 3 3
201 9 9
202 5 5
203 23 23
204 69 69
205 40 40
206 12 12
207 10 10
208 2 2
209 2 2
211 3 3
213 2 2
214 1 1
215 36 36
216 13 13
217 999 999
218 219 219
219 108 108
220 18 18
221 25 25
222 6 6
223 4 4
224 1 1
225 1 1
226 1 1
227 7 7
228 2 2
229 31 31
230 92 92
231 51 51
232 17 17
233 19 19
234 6 6
235 4 4
236 1 1
237 1 1
239 3 3
240 1 1
241 8 8
242 4 4
243 100 100
244 31 31
245 31 31
246 8 8
247 10 10
248 2 2
249 2 2
251 3 3
252 1 1
253 1 1
254 1 1
255 8 8
256 4 4
257 44 44
258 11 11
259 20 20
260 5 5
261 3 3
262 1 1
263 7 7
264 2 2
265 4 4
266 1 1
267 1 1
269 2 2
270 2 2
271 119 119
272 36 36
273 28 28
274 7 7
275 5 5
276 1 1
277 2 2
278 1 1
279 1 1
281 1 1
283 2 2
284 1 1
285 4 4
286 1 1
287 5 5
288 3 3
289 5 5
290 2 2
291 10 10
292 4 4
293 4 4
294 1 1
295 1 1
297 1 1
299 1 1
301 2 2
302 1 1
303 2 2
304 2 2
305 15 15
306 6 6
307 4 4
308 1 1
309 1 1
315 1 1
317 5 5
318 4 4
319 26 26
320 20 20
321 9 9
322 3 3
323 1 1
325 1 1
331 18 18
332 10 10
333 6 6
334 2 2
335 1 1
345 5 5
346 3 3
347 5 5
348 2 2
349 2 2
357 1 1
359 2 2
360 13 13
361 445 445
362 170 170
363 87 87
364 25 25
365 7 7
366 1 1
373 1 1
379 1 1
407 1 1
435 1 1
436 8 8
437 73 73
438 39 39
439 20 20
440 7 7
441 2 2
450 7 7
451 59 59
452 32 32
453 16 16
454 6 6
455 2 2
//
system version 2.2.8-SNAPSHOT