MassBank Record: MSBNK-Osaka_Univ-OUF00492
ACCESSION: MSBNK-Osaka_Univ-OUF00492
RECORD_TITLE: Xylitol; GC-EI-TOF; MS; n TMS; RT:640.494 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$NAME: Xylitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H12O5
CH$EXACT_MASS: 152.06847
CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)CO
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
CH$LINK: CAS
87-99-0
CH$LINK: CHEBI
15963 17151
CH$LINK: CHEMSPIDER
6646
CH$LINK: PUBCHEM 6912
CH$LINK: INCHIKEY
HEBKCHPVOIAQTA-SCDXWVJYSA-N
CH$LINK: COMPTOX
DTXSID7042514
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$CHROMATOGRAPHY: RETENTION_INDEX 1684.877
AC$CHROMATOGRAPHY: RETENTION_TIME 640.494 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0gba-0940000000-64e78d1e92fe9d145937
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
85 15 15
86 4 4
87 25 25
88 23 23
89 96 96
90 10 10
91 5 5
92 1 1
93 1 1
94 1 1
95 2 2
96 1 1
97 6 6
98 2 2
99 16 16
100 3 3
101 99 99
102 16 16
103 994 994
104 97 97
105 48 48
106 3 3
107 1 1
109 1 1
111 10 10
112 2 2
113 22 22
114 4 4
115 23 23
116 44 44
117 346 346
118 38 38
119 34 34
120 4 4
121 2 2
125 2 2
126 1 1
127 9 9
128 2 2
129 410 410
130 53 53
131 106 106
132 16 16
133 219 219
134 31 31
135 20 20
136 2 2
137 1 1
139 1 1
140 1 1
141 5 5
142 7 7
143 39 39
144 6 6
145 16 16
146 4 4
147 944 944
148 152 152
149 101 101
150 12 12
151 6 6
152 1 1
153 5 5
154 1 1
155 16 16
156 3 3
157 71 71
158 10 10
159 9 9
160 2 2
161 9 9
162 2 2
163 13 13
164 2 2
165 1 1
168 1 1
169 4 4
170 5 5
171 10 10
172 2 2
173 4 4
174 2 2
175 25 25
176 5 5
177 13 13
178 2 2
179 2 2
185 1 1
187 2 2
188 1 1
189 108 108
190 29 29
191 89 89
192 18 18
193 8 8
194 1 1
201 3 3
202 2 2
203 44 44
204 127 127
205 286 286
206 63 63
207 38 38
208 7 7
209 2 2
215 4 4
216 4 4
217 999 999
218 237 237
219 102 102
220 17 17
221 30 30
222 7 7
223 4 4
224 1 1
229 20 20
230 7 7
231 7 7
232 2 2
233 1 1
242 3 3
243 61 61
244 15 15
245 9 9
246 1 1
247 3 3
249 1 1
260 1 1
263 1 1
265 2 2
277 35 35
278 17 17
279 8 8
280 2 2
291 14 14
292 5 5
293 3 3
305 7 7
306 15 15
307 131 131
308 42 42
309 20 20
310 4 4
311 1 1
317 20 20
318 9 9
319 114 114
320 38 38
321 18 18
322 4 4
323 1 1
331 1 1
332 15 15
333 6 6
334 3 3
335 1 1
395 5 5
396 2 2
397 1 1
409 1 1
422 2 2
423 1 1
//
system version 2.2.8-SNAPSHOT