MassBank Record: MSBNK-Osaka_Univ-OUF00370
ACCESSION: MSBNK-Osaka_Univ-OUF00370
RECORD_TITLE: N-Acetyl-L-glutamic acid; GC-EI-TOF; MS; n TMS; RT:681.243 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$NAME: N-Acetyl-L-Glutamate
CH$NAME: N-Acetyl-L-glutamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H11NO5
CH$EXACT_MASS: 189.06372
CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
CH$LINK: CAS
1188-37-0
CH$LINK: CHEBI
12575 17533
CH$LINK: CHEMSPIDER
64077
CH$LINK: KEGG
C00624
CH$LINK: PUBCHEM
CID:70914
CH$LINK: INCHIKEY
RFMMMVDNIPUKGG-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID3046534
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$CHROMATOGRAPHY: RETENTION_INDEX 1777.522
AC$CHROMATOGRAPHY: RETENTION_TIME 681.243 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0aor-1920000000-a2fe62d19e50f9db103f
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
85 373 373
86 80 80
87 62 62
88 61 61
89 65 65
90 16 16
91 22 22
92 14 14
93 22 22
94 5 5
95 39 39
96 14 14
97 27 27
98 182 182
99 121 121
100 93 93
101 119 119
102 54 54
103 355 355
104 43 43
105 26 26
106 3 3
107 3 3
108 10 10
109 3 3
110 17 17
111 101 101
112 87 87
113 27 27
114 53 53
115 60 60
116 510 510
117 218 218
118 70 70
119 33 33
120 5 5
121 3 3
123 1 1
124 4 4
125 22 22
126 783 783
127 68 68
128 44 44
129 185 185
130 171 171
131 187 187
132 56 56
133 135 135
134 29 29
135 21 21
136 3 3
137 2 2
138 8 8
139 3 3
140 75 75
141 28 28
142 139 139
143 57 57
144 74 74
145 67 67
146 97 97
147 296 296
148 60 60
149 128 128
150 24 24
151 14 14
152 4 4
153 115 115
154 32 32
155 9 9
156 978 978
157 194 194
158 999 999
159 284 284
160 84 84
161 18 18
162 13 13
163 6 6
164 1 1
165 2 2
166 3 3
167 3 3
168 3 3
169 18 18
170 44 44
171 36 36
172 93 93
173 51 51
174 328 328
175 52 52
176 20 20
177 5 5
178 1 1
179 2 2
180 1 1
181 1 1
182 11 11
183 4 4
184 68 68
185 29 29
186 471 471
187 105 105
188 36 36
189 64 64
190 14 14
191 8 8
192 1 1
196 1 1
197 1 1
198 11 11
199 28 28
200 113 113
201 41 41
202 38 38
203 13 13
204 66 66
205 15 15
206 9 9
207 1 1
208 2 2
212 1 1
214 6 6
215 7 7
216 735 735
217 120 120
218 43 43
219 5 5
220 1 1
221 1 1
223 1 1
226 15 15
227 3 3
228 268 268
229 46 46
230 78 78
231 23 23
232 11 11
233 7 7
234 2 2
235 1 1
238 1 1
243 48 48
244 13 13
245 5 5
246 1 1
247 1 1
248 6 6
249 7 7
250 3 3
251 1 1
252 2 2
257 1 1
258 2 2
259 7 7
260 2 2
261 5 5
262 1 1
266 1 1
268 1 1
271 1 1
272 2 2
273 1 1
274 2 2
275 1 1
276 82 82
277 67 67
278 29 29
279 15 15
280 4 4
283 1 1
289 16 16
290 35 35
291 12 12
292 6 6
293 2 2
294 1 1
300 4 4
301 2 2
303 1 1
304 1 1
317 5 5
318 202 202
319 60 60
320 25 25
321 6 6
322 1 1
323 1 1
324 1 1
331 1 1
333 3 3
334 1 1
348 1 1
360 1 1
361 1 1
363 2 2
372 1 1
405 1 1
406 1 1
443 1 1
448 1 1
455 1 1
473 1 1
488 1 1
498 1 1
//
