MassBank Record: MSBNK-Osaka_Univ-OUF01012
ACCESSION: MSBNK-Osaka_Univ-OUF01012
RECORD_TITLE: L-Glutamic acid; GC-EI-QQ; MS; 3 TBDMS; RT:864.9 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Glutamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS
56-86-0
CH$LINK: CHEBI
16015
CH$LINK: KEGG
C00025
CH$LINK: KNAPSACK
C00001358
CH$LINK: NIKKAJI
J9.171E
CH$LINK: PUBCHEM 3327
CH$LINK: INCHIKEY
WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID5020659
AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7902A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 2250.523
AC$CHROMATOGRAPHY: RETENTION_TIME 864.9 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C23H54NO4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 492.33606
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)
PK$SPLASH: splash10-00ea-6932100000-30d3f5dcc198a5971e96
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
51 15 15
52 15 15
53 6 6
54 2 2
55 17 17
56 43 43
57 40 40
58 15 15
59 47 47
60 8 8
61 10 10
63 7 7
64 4 4
65 2 2
67 9 9
68 6 6
69 25 25
70 5 5
71 5 5
73 999 999
74 122 122
75 425 425
76 36 36
77 78 78
78 16 16
79 99 99
81 23 23
83 11 11
84 106 106
85 42 42
86 9 9
87 10 10
89 26 26
90 5 5
91 6 6
92 5 5
93 10 10
94 4 4
95 10 10
96 23 23
97 9 9
98 11 11
99 42 42
100 120 120
101 39 39
102 16 16
103 41 41
104 8 8
105 5 5
107 7 7
108 5 5
109 3 3
110 7 7
111 77 77
112 22 22
113 25 25
114 37 37
115 82 82
116 14 14
117 41 41
118 9 9
119 15 15
120 8 8
121 9 9
124 8 8
126 11 11
127 11 11
129 168 168
131 62 62
132 56 56
133 184 184
134 33 33
135 25 25
137 3 3
138 4 4
140 17 17
142 50 50
143 17 17
144 11 11
145 13 13
147 606 606
148 119 119
149 162 162
150 18 18
151 22 22
152 20 20
153 3 3
155 20 20
156 14 14
157 11 11
159 284 284
160 36 36
161 133 133
162 13 13
165 5 5
166 3 3
168 8 8
169 7 7
170 134 134
171 45 45
172 23 23
173 23 23
174 41 41
175 25 25
176 9 9
177 15 15
178 4 4
180 3 3
182 6 6
184 11 11
186 27 27
187 18 18
188 13 13
189 63 63
190 19 19
191 24 24
192 11 11
193 3 3
194 2 2
195 3 3
198 66 66
199 11 11
200 7 7
201 5 5
202 17 17
203 12 12
204 6 6
205 6 6
207 151 151
208 30 30
209 26 26
210 3 3
211 1 1
214 15 15
215 4 4
216 14 14
218 5 5
221 33 33
222 12 12
223 10 10
224 10 10
225 8 8
226 10 10
227 7 7
228 8 8
229 8 8
230 10 10
231 12 12
232 14 14
233 6 6
234 8 8
235 8 8
237 6 6
238 7 7
239 8 8
241 7 7
242 11 11
244 30 30
245 25 25
246 35 35
247 8 8
248 10 10
249 8 8
250 8 8
251 6 6
253 9 9
254 7 7
256 18 18
258 12 12
259 10 10
260 12 12
261 9 9
262 7 7
263 12 12
265 2 2
267 6 6
269 4 4
270 2 2
272 420 420
273 124 124
274 42 42
275 6 6
278 1 1
281 21 21
282 7 7
283 5 5
286 56 56
288 35 35
289 8 8
291 2 2
292 1 1
295 1 1
300 116 116
301 30 30
302 24 24
303 10 10
304 2 2
306 2 2
311 23 23
312 10 10
314 9 9
315 15 15
317 5 5
320 1 1
326 2 2
327 4 4
328 1 1
330 493 493
331 147 147
332 51 51
333 7 7
334 2 2
337 2 2
342 24 24
344 3 3
355 2 2
356 2 2
358 70 70
359 16 16
360 6 6
383 2 2
401 1 1
404 41 41
405 9 9
416 6 6
417 2 2
432 333 333
433 139 139
434 60 60
435 17 17
436 2 2
447 2 2
473 1 1
474 8 8
475 7 7
488 3 3
//
system version 2.2.8-SNAPSHOT