MassBank Record: MSBNK-Osaka_Univ-OUF00283
ACCESSION: MSBNK-Osaka_Univ-OUF00283
RECORD_TITLE: Inositol; GC-EI-TOF; MS; n TMS; RT:800.609 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$NAME: Inositol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.06339
CH$SMILES: O[C@H]([C@@H](O)1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
CH$LINK: CAS
87-89-8
CH$LINK: CHEBI
17268 23927 27372 27374 27987 25492 24848 23311 22357 10642
CH$LINK: CHEMSPIDER
868
CH$LINK: KEGG
C00137 C06153 C06152
CH$LINK: PUBCHEM 892
CH$LINK: INCHIKEY
CDAISMWEOUEBRE-GPIVLXJGSA-N
CH$LINK: COMPTOX
DTXSID7023146
AC$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 2075.905
AC$CHROMATOGRAPHY: RETENTION_TIME 800.609 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00kb-0942000000-b78076224adf13bade25
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
85 11 11
86 3 3
87 16 16
88 5 5
89 9 9
90 2 2
91 3 3
92 1 1
93 1 1
94 1 1
95 3 3
96 1 1
97 3 3
98 2 2
99 14 14
100 2 2
101 29 29
102 12 12
103 246 246
104 25 25
105 17 17
106 2 2
107 1 1
109 8 8
110 1 1
111 15 15
112 3 3
113 14 14
114 3 3
115 14 14
116 19 19
117 30 30
118 5 5
119 17 17
120 2 2
121 2 2
125 4 4
126 2 2
127 13 13
128 3 3
129 268 268
130 34 34
131 95 95
132 16 16
133 235 235
134 35 35
135 22 22
136 3 3
137 1 1
139 3 3
140 1 1
141 7 7
142 7 7
143 73 73
144 10 10
145 11 11
146 4 4
147 999 999
148 159 159
149 103 103
150 12 12
151 8 8
152 1 1
153 5 5
154 2 2
155 7 7
156 6 6
157 22 22
158 4 4
159 7 7
160 1 1
161 21 21
162 4 4
163 8 8
164 1 1
165 1 1
166 1 1
167 2 2
168 1 1
169 6 6
170 1 1
171 2 2
173 4 4
174 1 1
175 12 12
176 2 2
177 23 23
178 4 4
179 3 3
181 4 4
182 1 1
183 2 2
185 3 3
186 1 1
187 3 3
188 1 1
189 34 34
190 31 31
191 365 365
192 68 68
193 34 34
194 4 4
195 1 1
197 1 1
199 1 1
200 1 1
201 4 4
202 1 1
203 15 15
204 135 135
205 40 40
206 15 15
207 25 25
208 6 6
209 3 3
211 1 1
213 1 1
215 10 10
216 5 5
217 633 633
218 130 130
219 58 58
220 8 8
221 73 73
222 19 19
223 10 10
224 2 2
225 1 1
227 2 2
228 2 2
229 4 4
230 16 16
231 10 10
232 3 3
233 1 1
235 2 2
237 1 1
239 3 3
240 1 1
241 1 1
242 1 1
243 15 15
244 4 4
245 5 5
246 2 2
247 1 1
249 1 1
253 1 1
255 4 4
256 1 1
257 2 2
258 1 1
263 1 1
264 1 1
265 93 93
266 25 25
267 13 13
268 3 3
269 1 1
270 1 1
271 4 4
272 1 1
277 2 2
278 3 3
279 2 2
280 1 1
289 1 1
290 1 1
291 36 36
292 12 12
293 14 14
294 4 4
295 1 1
303 2 2
304 13 13
305 352 352
306 112 112
307 57 57
308 13 13
309 3 3
316 1 1
317 11 11
318 199 199
319 87 87
320 39 39
321 10 10
322 3 3
329 1 1
331 3 3
332 1 1
343 7 7
344 3 3
345 4 4
346 1 1
366 1 1
367 18 18
368 7 7
369 4 4
370 1 1
379 2 2
380 1 1
392 3 3
393 11 11
394 5 5
395 3 3
406 1 1
407 1 1
417 1 1
418 1 1
419 5 5
420 3 3
421 1 1
431 4 4
432 31 31
433 27 27
434 14 14
435 6 6
436 2 2
//
