MassBank Record: MSBNK-Osaka_Univ-OUF00202
ACCESSION: MSBNK-Osaka_Univ-OUF00202
RECORD_TITLE: DL-Threo-beta-HydroxyAspartic acid; GC-EI-TOF; MS; n TMS; RT:620.713 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$NAME: DL-Threo-b-HydroxyAspartic acid
CH$NAME: DL-Threo-beta-HydroxyAspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H7NO5
CH$EXACT_MASS: 149.03242
CH$SMILES: OC(=O)C(N)C(O)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1
CH$LINK: CAS
4294-45-5
CH$LINK: CHEMSPIDER
9963052
CH$LINK: PUBCHEM
CID:11788378
CH$LINK: INCHIKEY
YYLQUHNPNCGKJQ-JCYAYHJZSA-N
AC$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 1641.827
AC$CHROMATOGRAPHY: RETENTION_TIME 620.713 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-014i-0971000000-0cf863a5c612d4c089c8
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
85 13 13
86 37 37
87 19 19
88 7 7
89 8 8
90 1 1
91 2 2
92 1 1
93 3 3
94 1 1
95 2 2
96 2 2
97 2 2
98 10 10
99 17 17
100 348 348
101 62 62
102 91 91
103 59 59
104 9 9
105 10 10
106 1 1
110 1 1
111 1 1
112 3 3
113 5 5
114 12 12
115 30 30
116 15 15
117 36 36
118 9 9
119 17 17
120 3 3
121 2 2
124 1 1
125 1 1
126 3 3
127 1 1
128 7 7
129 7 7
130 100 100
131 70 70
132 60 60
133 124 124
134 22 22
135 12 12
136 2 2
140 6 6
141 2 2
142 31 31
143 10 10
144 9 9
145 6 6
146 14 14
147 530 530
148 92 92
149 61 61
150 8 8
151 4 4
152 1 1
156 3 3
157 3 3
158 22 22
159 11 11
160 9 9
161 6 6
162 6 6
163 24 24
164 5 5
165 3 3
166 1 1
169 1 1
170 6 6
171 3 3
172 20 20
173 9 9
174 17 17
175 6 6
176 4 4
177 14 14
178 4 4
179 2 2
184 2 2
185 1 1
186 2 2
187 2 2
188 42 42
189 15 15
190 9 9
191 8 8
192 3 3
193 2 2
194 1 1
198 1 1
200 3 3
201 1 1
202 27 27
203 38 38
204 21 21
205 15 15
206 5 5
207 8 8
208 2 2
209 1 1
214 6 6
215 2 2
216 24 24
217 13 13
218 999 999
219 201 201
220 94 94
221 42 42
222 10 10
223 4 4
224 1 1
230 19 19
231 6 6
232 10 10
233 3 3
234 1 1
242 1 1
244 1 1
245 1 1
246 2 2
248 2 2
249 1 1
259 1 1
260 3 3
261 1 1
262 3 3
263 1 1
276 12 12
277 8 8
278 6 6
279 2 2
288 2 2
289 1 1
290 3 3
291 3 3
292 195 195
293 59 59
294 29 29
295 6 6
296 2 2
304 17 17
305 7 7
306 5 5
307 2 2
319 3 3
320 131 131
321 43 43
322 20 20
323 5 5
324 1 1
332 9 9
333 5 5
334 3 3
335 1 1
378 1 1
394 8 8
395 5 5
396 3 3
397 1 1
421 2 2
422 18 18
423 9 9
424 4 4
425 1 1
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