MassBank Record: MSBNK-Osaka_Univ-OUF00156
ACCESSION: MSBNK-Osaka_Univ-OUF00156
RECORD_TITLE: D-(+)-Allose; GC-EI-TOF; MS; n TMS; RT:715.294 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$NAME: D-(+)-Allose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.06339
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
CH$LINK: CAS
2595-97-3
CH$LINK: CHEMSPIDER
23139
CH$LINK: KEGG
C01662
CH$LINK: PUBCHEM 24749
CH$LINK: INCHIKEY
WQZGKKKJIJFFOK-IVMDWMLBSA-N
AC$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 1858.436
AC$CHROMATOGRAPHY: RETENTION_TIME 715.294 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-066s-0931000000-f283886e60a0fc2d142c
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
85 19 19
86 24 24
87 24 24
88 23 23
89 256 256
90 26 26
91 12 12
92 2 2
93 1 1
94 2 2
95 2 2
96 3 3
97 13 13
98 7 7
99 20 20
100 51 51
101 77 77
102 40 40
103 399 399
104 42 42
105 99 99
106 11 11
107 5 5
108 1 1
109 1 1
110 5 5
111 10 10
112 8 8
113 17 17
114 47 47
115 30 30
116 29 29
117 356 356
118 38 38
119 35 35
120 3 3
121 2 2
124 1 1
125 2 2
126 7 7
127 15 15
128 16 16
129 422 422
130 74 74
131 102 102
132 18 18
133 230 230
134 32 32
135 21 21
136 2 2
137 1 1
138 2 2
139 2 2
140 4 4
141 9 9
142 17 17
143 52 52
144 10 10
145 30 30
146 8 8
147 999 999
148 160 160
149 105 105
150 13 13
151 7 7
152 3 3
153 2 2
154 4 4
155 6 6
156 6 6
157 311 311
158 53 53
159 25 25
160 321 321
161 55 55
162 18 18
163 31 31
164 5 5
165 3 3
166 1 1
167 1 1
168 5 5
169 10 10
170 6 6
171 4 4
172 10 10
173 15 15
174 7 7
175 17 17
176 4 4
177 11 11
178 3 3
179 2 2
180 2 2
181 2 2
182 3 3
183 1 1
184 2 2
185 2 2
186 10 10
187 5 5
188 4 4
189 109 109
190 32 32
191 50 50
192 11 11
193 5 5
194 1 1
195 1 1
196 2 2
198 2 2
199 1 1
200 5 5
201 23 23
202 9 9
203 16 16
204 112 112
205 594 594
206 122 122
207 62 62
208 10 10
209 3 3
210 7 7
211 2 2
212 1 1
213 1 1
214 5 5
215 11 11
216 28 28
217 260 260
218 58 58
219 26 26
220 5 5
221 18 18
222 5 5
223 3 3
224 1 1
226 1 1
227 1 1
228 6 6
229 89 89
230 27 27
231 35 35
232 13 13
233 19 19
234 15 15
235 5 5
236 1 1
237 1 1
238 1 1
239 1 1
240 3 3
241 2 2
242 2 2
243 8 8
244 8 8
245 7 7
246 11 11
247 6 6
248 2 2
249 1 1
254 1 1
255 1 1
256 3 3
257 1 1
258 1 1
259 3 3
260 2 2
261 1 1
262 11 11
263 3 3
264 1 1
265 2 2
266 1 1
268 2 2
269 3 3
270 2 2
271 1 1
272 1 1
274 9 9
275 3 3
276 1 1
277 12 12
278 6 6
279 3 3
281 1 1
284 1 1
290 1 1
291 18 18
292 6 6
293 3 3
300 4 4
301 1 1
302 1 1
304 2 2
305 21 21
306 9 9
307 14 14
308 4 4
309 1 1
317 1 1
318 14 14
319 495 495
320 159 159
321 76 76
322 18 18
323 4 4
330 1 1
331 2 2
332 1 1
333 2 2
343 3 3
344 4 4
345 2 2
346 1 1
358 1 1
374 3 3
375 1 1
376 4 4
377 2 2
464 1 1
//
system version 2.2.8-SNAPSHOT