MassBank Record: MSBNK-Osaka_Univ-OUF00369
ACCESSION: MSBNK-Osaka_Univ-OUF00369
RECORD_TITLE: N-Acetyl-L-glutamic acid; GC-EI-TOF; MS; n TMS; RT:667.714 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$CHROMATOGRAPHY: RETENTION_INDEX 1746.494
AC$CHROMATOGRAPHY: RETENTION_TIME 667.714 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0a4j-0920000000-2d39b0eff0ff23756843
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
85 73 73
86 26 26
87 22 22
88 18 18
89 20 20
90 4 4
91 5 5
92 10 10
93 7 7
94 5 5
95 25 25
96 8 8
97 15 15
98 35 35
99 32 32
100 79 79
101 97 97
102 27 27
103 54 54
104 8 8
105 11 11
106 2 2
107 2 2
108 27 27
109 5 5
110 8 8
111 21 21
112 31 31
113 19 19
114 42 42
115 41 41
116 300 300
117 85 85
118 25 25
119 20 20
120 2 2
121 1 1
124 4 4
125 5 5
126 62 62
127 18 18
128 80 80
129 167 167
130 51 51
131 72 72
132 30 30
133 148 148
134 26 26
135 21 21
136 3 3
137 1 1
138 7 7
139 4 4
140 57 57
141 20 20
142 104 104
143 43 43
144 33 33
145 12 12
146 8 8
147 453 453
148 81 81
149 129 129
150 20 20
151 12 12
152 5 5
153 22 22
154 27 27
155 25 25
156 999 999
157 227 227
158 119 119
159 32 32
160 9 9
161 5 5
162 5 5
163 16 16
164 2 2
165 1 1
166 2 2
167 1 1
168 7 7
169 10 10
170 67 67
171 63 63
172 24 24
173 10 10
174 20 20
175 8 8
176 3 3
177 4 4
178 2 2
179 1 1
180 1 1
181 1 1
182 28 28
183 11 11
184 267 267
185 49 49
186 67 67
187 14 14
188 8 8
189 15 15
190 10 10
191 21 21
192 4 4
193 2 2
196 1 1
197 24 24
198 245 245
199 48 48
200 29 29
201 7 7
202 7 7
203 19 19
204 106 106
205 27 27
206 12 12
207 4 4
208 1 1
210 4 4
211 1 1
212 1 1
213 1 1
214 13 13
215 5 5
216 37 37
217 11 11
218 29 29
219 7 7
220 3 3
221 6 6
222 1 1
224 1 1
226 10 10
227 4 4
228 25 25
229 6 6
230 57 57
231 24 24
232 14 14
233 4 4
234 1 1
242 1 1
243 4 4
244 349 349
245 88 88
246 57 57
247 12 12
248 4 4
249 1 1
250 1 1
256 2 2
257 1 1
258 9 9
259 5 5
260 7 7
261 34 34
262 9 9
263 4 4
264 1 1
265 1 1
270 1 1
271 1 1
272 10 10
273 5 5
274 162 162
275 41 41
276 22 22
277 6 6
278 2 2
279 1 1
280 1 1
284 1 1
286 1 1
287 39 39
288 131 131
289 38 38
290 17 17
291 3 3
292 1 1
300 16 16
301 4 4
302 3 3
314 1 1
315 38 38
316 15 15
317 5 5
318 9 9
319 3 3
320 1 1
347 1 1
348 29 29
349 19 19
350 10 10
351 4 4
352 1 1
361 1 1
362 17 17
363 11 11
364 5 5
365 2 2
389 3 3
390 43 43
391 20 20
392 9 9
393 1 1
404 1 1
405 13 13
406 4 4
407 2 2
//
