MassBank Record: MSBNK-Osaka_Univ-OUF01013
ACCESSION: MSBNK-Osaka_Univ-OUF01013
RECORD_TITLE: L-Asparagine; GC-EI-QQ; MS; 3 TBDMS; RT:876.24 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$NAME: L-Asparagine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
70-47-3
CH$LINK: CHEBI
17196
CH$LINK: KEGG
C00152
CH$LINK: KNAPSACK
C00001341
CH$LINK: NIKKAJI
J9.178B
CH$LINK: PUBCHEM 3452
CH$LINK: INCHIKEY
DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID10883220
AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7903A series GC system, Agilent Technologies
AC$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 2283.101
AC$CHROMATOGRAPHY: RETENTION_TIME 876.24 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C22H53N2O3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 477.33639
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)
PK$SPLASH: splash10-00di-4931100000-17f149310ce3a0f748d1
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
54 2 2
55 4 4
56 6 6
57 20 20
58 10 10
59 40 40
60 7 7
61 5 5
69 2 2
70 4 4
71 2 2
73 999 999
74 129 129
75 171 171
76 13 13
77 7 7
83 2 2
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86 12 12
87 9 9
88 4 4
89 1 1
96 1 1
97 3 3
98 8 8
99 25 25
100 74 74
101 18 18
102 24 24
103 24 24
104 4 4
105 2 2
110 3 3
111 2 2
112 2 2
113 6 6
115 128 128
116 184 184
117 58 58
118 19 19
119 10 10
120 2 2
125 12 12
126 6 6
128 80 80
129 21 21
130 45 45
131 30 30
132 63 63
133 102 102
134 23 23
135 12 12
136 2 2
137 2 2
140 3 3
142 34 34
143 17 17
144 78 78
145 14 14
147 442 442
148 84 84
149 76 76
150 11 11
151 5 5
153 4 4
154 4 4
155 5 5
156 64 64
158 331 331
159 58 58
160 45 45
161 9 9
162 7 7
163 2 2
168 2 2
169 2 2
170 6 6
171 5 5
172 22 22
174 260 260
175 40 40
176 17 17
177 9 9
178 2 2
180 3 3
183 43 43
184 16 16
185 7 7
186 12 12
188 33 33
189 78 78
190 19 19
191 10 10
192 3 3
193 1 1
199 13 13
200 9 9
201 17 17
202 18 18
203 6 6
204 14 14
205 11 11
206 9 9
207 8 8
208 2 2
209 1 1
211 5 5
212 3 3
213 2 2
214 4 4
216 11 11
217 6 6
218 8 8
219 2 2
220 2 2
221 6 6
222 2 2
227 3 3
228 3 3
230 78 78
232 116 116
233 23 23
234 10 10
235 2 2
241 2 2
242 3 3
244 195 195
245 61 61
246 23 23
247 6 6
248 13 13
249 3 3
250 1 1
257 73 73
258 40 40
259 22 22
260 10 10
261 3 3
262 11 11
263 3 3
264 1 1
270 3 3
272 36 36
273 9 9
274 5 5
275 2 2
276 2 2
285 47 47
286 39 39
287 12 12
288 9 9
289 2 2
290 1 1
297 12 12
298 4 4
299 4 4
300 5 5
302 235 235
303 63 63
304 25 25
305 4 4
313 1 1
315 85 85
316 27 27
317 12 12
318 4 4
319 1 1
326 14 14
327 12 12
328 4 4
329 1 1
342 7 7
343 8 8
344 3 3
346 2 2
359 2 2
376 3 3
389 2 2
400 32 32
401 12 12
402 6 6
417 320 320
418 117 117
419 52 52
420 12 12
421 3 3
459 6 6
460 2 2
461 1 1
474 2 2
475 1 1
//
system version 2.2.8-SNAPSHOT