MassBank Record: MSBNK-Osaka_Univ-OUF00157
ACCESSION: MSBNK-Osaka_Univ-OUF00157
RECORD_TITLE: D-(+)-Allose; GC-EI-TOF; MS; n TMS; RT:725.844 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 1883.858
AC$CHROMATOGRAPHY: RETENTION_TIME 725.844 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0ldj-0931000000-bee54bd8f09322c97184
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
85 19 19
86 12 12
87 26 26
88 23 23
89 316 316
90 29 29
91 17 17
92 2 2
96 18 18
97 27 27
98 6 6
99 19 19
100 69 69
101 78 78
102 42 42
103 588 588
104 59 59
105 72 72
106 8 8
111 12 12
112 2 2
113 17 17
114 21 21
115 25 25
116 30 30
117 357 357
118 41 41
119 44 44
120 3 3
121 2 2
126 7 7
127 16 16
128 9 9
129 440 440
130 73 73
131 108 108
132 19 19
133 243 243
134 39 39
135 22 22
136 3 3
138 1 1
140 1 1
141 8 8
142 10 10
143 49 49
144 6 6
145 14 14
146 5 5
147 999 999
148 162 162
149 105 105
150 11 11
151 5 5
152 3 3
154 4 4
155 3 3
156 4 4
157 310 310
158 50 50
159 30 30
160 268 268
161 58 58
162 15 15
163 34 34
164 4 4
165 1 1
168 2 2
169 12 12
170 2 2
171 4 4
172 11 11
173 14 14
174 3 3
175 18 18
176 2 2
177 17 17
178 4 4
180 1 1
182 5 5
183 1 1
185 2 2
186 8 8
187 8 8
188 3 3
189 97 97
190 32 32
191 46 46
192 7 7
193 5 5
196 2 2
197 1 1
200 4 4
201 27 27
202 8 8
203 18 18
204 102 102
205 602 602
206 119 119
207 66 66
208 9 9
210 2 2
213 1 1
214 20 20
215 9 9
216 6 6
217 250 250
218 56 56
219 29 29
220 1 1
221 21 21
222 4 4
223 2 2
229 85 85
230 28 28
231 26 26
232 9 9
233 39 39
234 8 8
235 13 13
236 2 2
237 1 1
240 1 1
241 1 1
242 3 3
243 9 9
244 4 4
245 9 9
246 4 4
247 5 5
257 1 1
259 6 6
262 2 2
266 1 1
268 8 8
270 2 2
273 1 1
274 4 4
275 2 2
277 15 15
278 4 4
279 2 2
291 19 19
292 3 3
300 1 1
304 1 1
305 15 15
306 6 6
307 11 11
308 1 1
318 17 17
319 459 459
320 159 159
321 74 74
322 16 16
323 3 3
331 2 2
333 1 1
344 2 2
349 1 1
374 1 1
376 1 1
377 1 1
//
system version 2.2.8-SNAPSHOT