MassBank Record: MSBNK-Osaka_Univ-OUF00365
ACCESSION: MSBNK-Osaka_Univ-OUF00365
RECORD_TITLE: N-Acetyl-D-glucosamine 6-phosphate; GC-EI-TOF; MS; n TMS; RT:934.3568768 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$NAME: N-Acetyl-D-Glucosamine-6-Phosphate
CH$NAME: N-Acetyl-D-glucosamine 6-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H16NO9P
CH$EXACT_MASS: 301.05627
CH$SMILES: CC(=O)NC(C(O)1)C(O)C(O)C(O1)COP(O)(O)=O
CH$IUPAC: InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1
CH$LINK: CAS
18191-20-3
CH$LINK: CHEMSPIDER
389821
CH$LINK: KEGG
C06376
CH$LINK: PUBCHEM
CID:440996
CH$LINK: INCHIKEY
BRGMHAYQAZFZDJ-RTRLPJTCSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2465.664
AC$CHROMATOGRAPHY: RETENTION_TIME 934.3568768 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-000j-2943000000-e2bb568a8e9b660ec0be
PK$NUM_PEAK: 283
PK$PEAK: m/z int. rel.int.
85 54 54
86 22 22
87 999 999
88 59 59
89 187 187
90 27 27
91 30 30
92 2 2
93 10 10
94 12 12
95 10 10
96 51 51
97 55 55
98 27 27
99 101 101
100 96 96
101 337 337
102 60 60
103 140 140
104 14 14
105 43 43
106 13 13
107 18 18
108 6 6
109 24 24
110 28 28
111 45 45
112 57 57
113 146 146
114 52 52
115 79 79
116 282 282
117 117 117
118 28 28
119 49 49
120 13 13
121 21 21
122 11 11
123 25 25
124 8 8
125 11 11
126 20 20
127 47 47
128 64 64
129 758 758
130 126 126
131 185 185
132 67 67
133 386 386
134 58 58
135 102 102
136 10 10
137 96 96
138 23 23
139 18 18
140 13 13
141 73 73
142 55 55
143 137 137
144 74 74
145 27 27
146 9 9
147 758 758
148 141 141
149 114 114
150 17 17
151 53 53
152 14 14
153 69 69
154 30 30
155 53 53
156 45 45
157 253 253
158 136 136
159 43 43
160 8 8
161 5 5
162 4 4
163 19 19
164 7 7
165 20 20
166 7 7
167 21 21
168 49 49
169 44 44
170 44 44
171 73 73
172 24 24
173 55 55
174 19 19
175 8 8
177 7 7
178 8 8
179 43 43
180 13 13
181 73 73
182 26 26
183 43 43
184 15 15
185 28 28
186 38 38
187 11 11
188 7 7
189 88 88
190 26 26
191 52 52
192 4 4
193 50 50
194 11 11
195 99 99
196 38 38
197 42 42
198 12 12
199 11 11
200 45 45
201 39 39
202 68 68
203 34 34
204 69 69
205 22 22
206 9 9
207 95 95
208 21 21
209 26 26
210 42 42
211 398 398
212 100 100
213 83 83
214 19 19
215 38 38
216 17 17
217 194 194
218 57 57
219 16 16
220 8 8
221 28 28
222 5 5
223 8 8
224 7 7
225 119 119
226 20 20
227 123 123
228 37 37
229 37 37
230 38 38
231 133 133
232 19 19
233 6 6
234 3 3
237 39 39
238 18 18
239 14 14
240 5 5
241 19 19
242 10 10
243 177 177
244 39 39
245 15 15
246 10 10
247 7 7
250 2 2
251 3 3
252 1 1
253 48 48
254 11 11
255 16 16
256 4 4
257 4 4
258 6 6
260 2 2
266 3 3
267 1 1
268 10 10
269 65 65
270 15 15
271 10 10
274 86 86
275 18 18
276 8 8
277 1 1
283 27 27
284 9 9
285 43 43
286 17 17
287 5 5
288 2 2
289 1 1
291 1 1
297 3 3
298 18 18
299 484 484
300 165 165
301 97 97
302 18 18
303 12 12
304 1 1
305 4 4
306 1 1
308 2 2
310 4 4
311 10 10
312 9 9
313 21 21
314 21 21
315 315 315
316 96 96
317 59 59
318 13 13
319 6 6
323 2 2
325 2 2
326 1 1
327 16 16
328 21 21
329 7 7
330 4 4
331 2 2
332 4 4
333 52 52
334 13 13
335 3 3
341 43 43
342 14 14
343 16 16
344 5 5
345 2 2
346 4 4
348 6 6
355 1 1
356 21 21
357 317 317
358 116 116
359 73 73
360 21 21
361 23 23
362 6 6
363 3 3
367 1 1
370 10 10
371 4 4
372 5 5
373 12 12
374 7 7
375 1 1
380 2 2
383 4 4
384 2 2
385 4 4
386 93 93
387 622 622
388 279 279
389 178 178
390 55 55
391 18 18
396 2 2
400 1 1
403 1 1
404 1 1
405 1 1
406 2 2
419 2 2
428 1 1
430 1 1
433 8 8
434 3 3
435 1 1
437 2 2
441 1 1
447 1 1
448 1 1
449 2 2
451 1 1
457 1 1
459 4 4
465 2 2
470 5 5
471 58 58
472 32 32
473 16 16
474 6 6
475 4 4
479 1 1
490 1 1
//
system version 2.2.8-SNAPSHOT