MassBank Record: MSBNK-Osaka_Univ-OUF00123
ACCESSION: MSBNK-Osaka_Univ-OUF00123
RECORD_TITLE: L-Aspartic acid; GC-EI-TOF; MS; n TMS; RT:556.794 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$NAME: L-Aspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
56-84-8
CH$LINK: CHEBI
17053
CH$LINK: CHEMSPIDER
5745
CH$LINK: KEGG
C00049 D00013
CH$LINK: PUBCHEM
CID:5960
CH$LINK: INCHIKEY
CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID7022621
AC$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 1508.216
AC$CHROMATOGRAPHY: RETENTION_TIME 556.794 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0f89-0950000000-f4475587d5a3b20bfc58
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
85 16 16
86 35 35
87 18 18
88 12 12
89 13 13
90 2 2
91 4 4
92 4 4
93 11 11
95 4 4
96 3 3
97 1 1
98 32 32
99 25 25
100 773 773
101 101 101
102 48 48
103 54 54
104 6 6
105 9 9
110 2 2
111 1 1
112 2 2
113 6 6
114 15 15
115 45 45
116 41 41
117 213 213
118 28 28
119 39 39
120 5 5
121 2 2
126 4 4
127 2 2
128 25 25
129 17 17
130 98 98
131 72 72
132 55 55
133 152 152
134 29 29
135 18 18
136 2 2
140 2 2
141 2 2
142 48 48
143 21 21
144 25 25
145 8 8
146 16 16
147 432 432
148 76 76
149 71 71
150 11 11
151 4 4
154 2 2
156 1 1
157 3 3
158 10 10
159 9 9
160 50 50
161 14 14
162 5 5
163 41 41
164 8 8
165 3 3
170 4 4
171 7 7
172 25 25
173 10 10
174 40 40
175 10 10
176 9 9
177 12 12
178 2 2
184 4 4
185 1 1
186 1 1
187 1 1
188 112 112
189 33 33
190 19 19
191 11 11
192 2 2
193 2 2
200 4 4
201 2 2
202 122 122
203 26 26
204 36 36
205 13 13
206 5 5
207 3 3
214 2 2
215 3 3
216 56 56
217 14 14
218 208 208
219 42 42
220 22 22
221 11 11
222 2 2
223 1 1
230 4 4
231 6 6
232 999 999
233 210 210
234 95 95
235 18 18
236 3 3
244 11 11
245 16 16
246 7 7
247 2 2
262 3 3
292 14 14
293 4 4
294 2 2
306 23 23
307 9 9
308 4 4
309 1 1
334 13 13
335 3 3
336 3 3
349 6 6
350 2 2
//
system version 2.2.8-SNAPSHOT