MassBank Record: MSBNK-Osaka_Univ-OUF00172
ACCESSION: MSBNK-Osaka_Univ-OUF00172
RECORD_TITLE: D-(+)-Glucosamine; GC-EI-TOF; MS; n TMS; RT:743.655 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 1928.167
AC$CHROMATOGRAPHY: RETENTION_TIME 743.655 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0udi-0890000000-d07dc76ed5b2a3a1fa73
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
85 9 9
86 9 9
87 10 10
88 5 5
89 23 23
90 5 5
91 1 1
94 2 2
95 1 1
96 2 2
97 3 3
98 6 6
99 10 10
100 110 110
101 35 35
102 29 29
103 108 108
104 13 13
105 7 7
106 1 1
108 6 6
109 1 1
110 2 2
111 5 5
112 5 5
113 11 11
114 10 10
115 33 33
116 24 24
117 75 75
118 12 12
119 12 12
120 1 1
124 1 1
125 1 1
126 5 5
127 6 6
128 35 35
129 60 60
130 29 29
131 170 170
132 33 33
133 68 68
134 12 12
135 7 7
136 1 1
138 1 1
140 5 5
141 3 3
142 20 20
143 16 16
144 19 19
145 11 11
146 15 15
147 248 248
148 43 43
149 28 28
150 4 4
151 2 2
152 9 9
153 2 2
154 4 4
155 2 2
156 9 9
157 5 5
158 7 7
159 3 3
160 2 2
161 2 2
162 10 10
163 5 5
164 1 1
168 7 7
169 6 6
170 4 4
171 3 3
172 13 13
173 7 7
174 7 7
175 4 4
176 3 3
177 5 5
178 1 1
180 4 4
181 1 1
182 2 2
184 1 1
186 1 1
187 3 3
188 22 22
189 25 25
190 12 12
191 24 24
192 5 5
193 3 3
196 1 1
197 1 1
198 2 2
199 1 1
200 5 5
201 3 3
202 12 12
203 999 999
204 231 231
205 93 93
206 15 15
207 5 5
214 6 6
215 4 4
216 113 113
217 129 129
218 49 49
219 17 17
220 5 5
221 5 5
222 1 1
226 1 1
228 4 4
229 3 3
230 4 4
231 9 9
232 2 2
233 3 3
240 4 4
241 1 1
242 3 3
243 3 3
244 1 1
245 2 2
246 1 1
254 2 2
256 1 1
258 1 1
259 1 1
270 1 1
272 1 1
290 5 5
291 5 5
292 1 1
302 1 1
303 2 2
304 35 35
305 14 14
306 6 6
307 1 1
316 1 1
331 5 5
332 1 1
344 2 2
345 1 1
346 1 1
434 4 4
435 2 2
436 1 1
//
system version 2.2.8-SNAPSHOT