MassBank Record: MSBNK-Osaka_Univ-OUF00366
ACCESSION: MSBNK-Osaka_Univ-OUF00366
RECORD_TITLE: N-Acetyl-D-glucosamine 6-phosphate; GC-EI-TOF; MS; n TMS; RT:942.4987761 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$CHROMATOGRAPHY: RETENTION_INDEX 2491.227
AC$CHROMATOGRAPHY: RETENTION_TIME 942.4987761 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-000j-2934000000-4140d40b85c7474418f6
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
85 39 39
86 78 78
87 999 999
88 49 49
89 212 212
90 6 6
91 15 15
96 55 55
97 36 36
98 4 4
99 65 65
100 141 141
101 425 425
102 40 40
103 135 135
104 18 18
105 42 42
106 6 6
107 10 10
108 2 2
110 5 5
111 25 25
112 13 13
113 123 123
114 110 110
115 64 64
116 289 289
117 108 108
118 45 45
119 26 26
121 10 10
125 6 6
127 35 35
128 58 58
129 770 770
130 87 87
131 216 216
132 47 47
133 418 418
134 32 32
135 124 124
137 110 110
141 13 13
142 25 25
143 47 47
144 104 104
145 41 41
146 8 8
147 847 847
148 107 107
149 106 106
150 8 8
151 20 20
153 42 42
154 19 19
156 5 5
157 271 271
158 47 47
159 15 15
162 4 4
163 16 16
165 2 2
168 54 54
169 33 33
170 48 48
171 29 29
172 10 10
173 12 12
174 6 6
178 16 16
179 6 6
180 12 12
181 58 58
186 31 31
188 21 21
189 25 25
191 39 39
193 19 19
195 65 65
196 5 5
197 19 19
198 25 25
201 17 17
202 21 21
204 83 83
205 25 25
207 74 74
209 6 6
210 36 36
211 444 444
212 61 61
213 12 12
214 16 16
215 22 22
216 16 16
217 184 184
218 18 18
221 12 12
223 12 12
225 86 86
226 5 5
227 118 118
228 8 8
229 20 20
230 42 42
231 113 113
232 2 2
237 17 17
239 2 2
243 142 142
244 12 12
248 2 2
257 5 5
259 8 8
261 11 11
269 16 16
274 102 102
275 5 5
276 4 4
285 34 34
287 11 11
295 2 2
298 22 22
299 554 554
300 146 146
301 92 92
302 24 24
303 13 13
313 10 10
314 32 32
315 376 376
316 99 99
317 78 78
318 31 31
319 2 2
324 2 2
328 9 9
331 2 2
333 84 84
334 6 6
341 29 29
343 10 10
357 354 354
358 101 101
359 78 78
360 2 2
361 10 10
362 12 12
372 10 10
383 8 8
386 58 58
387 594 594
388 249 249
389 119 119
390 5 5
391 12 12
400 9 9
414 8 8
415 8 8
421 4 4
428 6 6
434 5 5
450 5 5
454 6 6
457 2 2
466 2 2
467 6 6
471 29 29
474 8 8
492 2 2
//