MassBank Record: MSBNK-Osaka_Univ-OUF00371
ACCESSION: MSBNK-Osaka_Univ-OUF00371
RECORD_TITLE: N-Acetyl-L-glutamine; GC-EI-TOF; MS; n TMS; RT:746.034 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$NAME: N-Acetyl-L-glutamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H12N2O4
CH$EXACT_MASS: 188.07971
CH$SMILES: NC(=O)CCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
CH$LINK: CAS
2490-97-3
CH$LINK: CHEMSPIDER
158492
CH$LINK: PUBCHEM
CID:182230
CH$LINK: INCHIKEY
KSMRODHGGIIXDV-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID40956739
AC$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 1934.198
AC$CHROMATOGRAPHY: RETENTION_TIME 746.034 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0aos-1910000000-40c3f40b74f5a900e804
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
85 64 64
86 64 64
87 59 59
88 25 25
89 42 42
90 157 157
91 49 49
92 11 11
93 13 13
94 16 16
95 8 8
96 9 9
97 72 72
98 85 85
99 664 664
100 187 187
101 39 39
102 35 35
103 81 81
104 13 13
105 8 8
107 19 19
108 13 13
109 4 4
110 10 10
111 20 20
112 87 87
113 57 57
114 39 39
115 224 224
116 408 408
117 104 104
118 35 35
119 12 12
124 4 4
125 121 121
126 156 156
127 29 29
128 260 260
129 73 73
130 107 107
131 289 289
132 174 174
133 124 124
134 22 22
135 12 12
136 1 1
137 1 1
139 48 48
140 55 55
141 17 17
142 64 64
143 23 23
144 509 509
145 91 91
146 74 74
147 421 421
148 83 83
149 88 88
150 13 13
151 14 14
152 4 4
153 43 43
154 17 17
155 357 357
156 999 999
157 233 233
158 300 300
159 46 46
160 29 29
161 3 3
165 2 2
167 3 3
168 15 15
169 4 4
170 9 9
171 26 26
172 24 24
173 122 122
174 34 34
175 7 7
176 3 3
177 1 1
181 4 4
182 44 44
183 15 15
184 60 60
185 54 54
186 87 87
187 13 13
188 11 11
189 205 205
190 31 31
191 9 9
194 1 1
196 1 1
197 18 18
198 26 26
199 30 30
200 26 26
201 11 11
202 127 127
203 40 40
204 12 12
205 2 2
206 6 6
207 2 2
209 1 1
211 2 2
213 2 2
214 18 18
215 492 492
216 104 104
217 32 32
218 5 5
225 5 5
227 28 28
228 24 24
229 24 24
230 178 178
231 49 49
232 17 17
236 1 1
241 1 1
242 19 19
243 5 5
244 5 5
245 1 1
246 5 5
247 4 4
248 2 2
256 2 2
258 31 31
259 9 9
260 4 4
261 6 6
262 3 3
271 3 3
272 19 19
273 10 10
274 8 8
275 7 7
276 17 17
277 6 6
278 1 1
280 1 1
281 2 2
289 17 17
290 6 6
291 1 1
293 2 2
299 16 16
300 30 30
301 7 7
302 4 4
316 1 1
317 42 42
318 7 7
319 3 3
332 4 4
333 1 1
337 1 1
370 1 1
392 2 2
400 1 1
403 1 1
421 1 1
428 2 2
431 1 1
432 1 1
435 1 1
436 1 1
438 1 1
455 1 1
463 1 1
//
system version 2.2.8-SNAPSHOT