MassBank Record: MSBNK-Osaka_Univ-OUF00384
ACCESSION: MSBNK-Osaka_Univ-OUF00384
RECORD_TITLE: N-Carbamoyl-L-Aspartic acid; GC-EI-TOF; MS; n TMS; RT:743.172 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$NAME: N-Carbamoyl-L-Aspartate
CH$NAME: N-Carbamoyl-L-Aspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H8N2O5
CH$EXACT_MASS: 176.04332
CH$SMILES: NC(=O)NC(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
CH$LINK: CAS
923-37-5
CH$LINK: CHEMSPIDER
273
CH$LINK: PUBCHEM
CID:279
CH$LINK: INCHIKEY
HLKXYZVTANABHZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30864374
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$CHROMATOGRAPHY: RETENTION_INDEX 1926.943
AC$CHROMATOGRAPHY: RETENTION_TIME 743.172 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-03di-0910000000-88432617dfb902263684
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
85 15 15
86 25 25
87 17 17
88 11 11
89 11 11
90 3 3
91 3 3
92 2 2
93 4 4
95 4 4
96 4 4
97 1 1
98 17 17
99 32 32
100 239 239
101 47 47
102 36 36
103 18 18
104 3 3
105 3 3
110 1 1
111 1 1
112 1 1
113 9 9
114 10 10
115 20 20
116 302 302
117 213 213
118 37 37
119 18 18
120 1 1
121 1 1
125 6 6
126 4 4
127 4 4
128 18 18
129 24 24
130 168 168
131 54 54
132 35 35
133 89 89
134 18 18
135 12 12
136 1 1
137 1 1
139 1 1
140 2 2
141 6 6
142 8 8
143 41 41
144 71 71
145 13 13
146 25 25
147 187 187
148 36 36
149 58 58
150 9 9
151 4 4
155 3 3
156 1 1
157 7 7
158 12 12
159 33 33
160 999 999
161 132 132
162 46 46
163 5 5
164 1 1
169 9 9
170 2 2
171 16 16
172 21 21
173 12 12
174 30 30
175 6 6
176 5 5
177 1 1
183 1 1
184 3 3
185 6 6
186 2 2
187 12 12
188 8 8
189 13 13
190 7 7
191 4 4
192 1 1
199 2 2
200 1 1
201 1 1
202 9 9
203 3 3
204 3 3
205 2 2
206 1 1
213 4 4
214 1 1
215 13 13
216 8 8
217 8 8
218 3 3
219 1 1
220 25 25
221 6 6
222 2 2
229 3 3
230 1 1
231 24 24
232 9 9
233 2 2
234 39 39
235 9 9
236 4 4
237 1 1
243 2 2
244 12 12
245 39 39
246 12 12
247 5 5
248 1 1
256 4 4
257 4 4
258 2 2
259 18 18
260 4 4
261 3 3
262 12 12
263 3 3
264 1 1
271 1 1
275 62 62
276 16 16
277 13 13
278 3 3
279 1 1
287 3 3
289 3 3
290 1 1
292 2 2
306 5 5
307 2 2
334 2 2
335 1 1
349 1 1
376 2 2
377 30 30
378 12 12
379 5 5
380 1 1
//