MassBank Record: MSBNK-Osaka_Univ-OUF00170
ACCESSION: MSBNK-Osaka_Univ-OUF00170
RECORD_TITLE: D-(+)-Glucosamine; GC-EI-TOF; MS; n TMS; RT:741.056 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$NAME: D-Glucosamine
CH$NAME: D-(+)-Glucosamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13NO5
CH$EXACT_MASS: 179.07937
CH$SMILES: OCC(O1)C(O)C(O)C(N)C(O)1
CH$IUPAC: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
CH$LINK: CAS
3416-24-8
CH$LINK: CHEMSPIDER
17216133
CH$LINK: INCHIKEY
MSWZFWKMSRAUBD-QZABAPFNSA-N
CH$LINK: COMPTOX
DTXSID4023098
AC$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 1921.579
AC$CHROMATOGRAPHY: RETENTION_TIME 741.056 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0a4i-0920000000-285efea59e96086f68a9
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
85 15 15
86 38 38
87 33 33
88 17 17
89 176 176
90 18 18
91 8 8
92 1 1
93 3 3
94 2 2
95 2 2
96 6 6
97 6 6
98 10 10
99 23 23
100 80 80
101 81 81
102 46 46
103 280 280
104 30 30
105 30 30
106 5 5
107 1 1
108 1 1
109 1 1
110 5 5
111 9 9
112 8 8
113 49 49
114 14 14
115 19 19
116 25 25
117 229 229
118 30 30
119 21 21
120 3 3
121 1 1
123 1 1
124 1 1
125 4 4
126 8 8
127 24 24
128 46 46
129 309 309
130 59 59
131 79 79
132 24 24
133 113 113
134 18 18
135 10 10
136 2 2
137 6 6
138 1 1
139 2 2
140 6 6
141 28 28
142 25 25
143 38 38
144 43 43
145 13 13
146 13 13
147 616 616
148 103 103
149 61 61
150 8 8
151 4 4
152 4 4
153 6 6
154 5 5
155 4 4
156 6 6
157 169 169
158 31 31
159 999 999
160 133 133
161 46 46
162 7 7
163 13 13
164 3 3
165 3 3
166 1 1
167 2 2
168 20 20
169 8 8
170 5 5
171 9 9
172 12 12
173 10 10
174 4 4
175 9 9
176 3 3
177 5 5
178 2 2
179 3 3
180 1 1
181 2 2
182 2 2
183 2 2
184 1 1
185 6 6
186 5 5
187 4 4
188 9 9
189 36 36
190 17 17
191 16 16
192 4 4
193 2 2
195 5 5
196 1 1
197 1 1
198 2 2
199 4 4
200 9 9
201 34 34
202 14 14
203 28 28
204 63 63
205 367 367
206 74 74
207 36 36
208 6 6
209 3 3
211 1 1
212 1 1
213 5 5
214 9 9
215 14 14
216 29 29
217 121 121
218 27 27
219 13 13
220 3 3
221 9 9
222 2 2
223 1 1
226 1 1
227 9 9
228 5 5
229 55 55
230 18 18
231 16 16
232 29 29
233 10 10
234 5 5
235 1 1
239 2 2
240 7 7
241 5 5
242 7 7
243 9 9
244 9 9
245 3 3
246 2 2
247 1 1
253 1 1
255 2 2
256 1 1
257 1 1
258 5 5
259 2 2
260 2 2
261 7 7
262 2 2
267 4 4
268 3 3
269 2 2
273 21 21
274 7 7
275 3 3
276 1 1
277 7 7
278 4 4
279 1 1
285 2 2
288 1 1
289 1 1
290 4 4
291 14 14
292 4 4
293 2 2
301 1 1
302 1 1
303 7 7
304 14 14
305 12 12
306 7 7
307 7 7
308 2 2
309 1 1
316 3 3
317 2 2
318 8 8
319 209 209
320 73 73
321 33 33
322 9 9
323 2 2
330 2 2
332 3 3
333 2 2
334 1 1
335 1 1
357 2 2
358 1 1
359 1 1
375 1 1
420 1 1
422 1 1
447 4 4
448 2 2
449 1 1
450 1 1
463 1 1
//
system version 2.2.8-SNAPSHOT