MassBank Record: MSBNK-Osaka_Univ-OUF00205
ACCESSION: MSBNK-Osaka_Univ-OUF00205
RECORD_TITLE: DL-a,d-Diaminopimelic acid; GC-EI-TOF; MS; n TMS; RT:761.156 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$NAME: DL-a,d-Diaminopimelate
CH$NAME: DL-a,d-Diaminopimelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H14N2O4
CH$EXACT_MASS: 190.09536
CH$SMILES: OC(=O)C(N)CCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+
CH$LINK: CAS
922-54-3
CH$LINK: CHEBI
16488 30308
CH$LINK: CHEMSPIDER
89700
CH$LINK: KEGG
C00680
CH$LINK: PUBCHEM 1549101 99290
CH$LINK: INCHIKEY
GMKMEZVLHJARHF-SYDPRGILSA-N
AC$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 1972.530
AC$CHROMATOGRAPHY: RETENTION_TIME 761.156 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0uk9-0960000000-c46e4bfee9152fddca8e
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
85 20 20
86 28 28
87 11 11
88 12 12
89 8 8
90 14 14
91 4 4
92 13 13
93 10 10
94 3 3
95 3 3
96 11 11
97 6 6
98 22 22
99 12 12
100 216 216
101 33 33
102 66 66
103 47 47
104 9 9
105 11 11
106 2 2
107 4 4
108 6 6
109 26 26
110 31 31
111 3 3
112 24 24
113 16 16
114 56 56
115 58 58
116 40 40
117 52 52
118 14 14
119 15 15
120 6 6
122 32 32
123 1 1
124 2 2
125 2 2
126 90 90
127 18 18
128 558 558
129 88 88
130 65 65
131 45 45
132 49 49
133 74 74
134 14 14
135 10 10
136 1 1
138 6 6
139 2 2
140 14 14
141 12 12
142 51 51
143 10 10
144 44 44
145 13 13
146 30 30
147 358 358
148 55 55
149 45 45
150 10 10
151 4 4
152 3 3
153 5 5
154 91 91
155 111 111
156 72 72
157 22 22
158 12 12
159 13 13
160 5 5
161 6 6
162 9 9
163 8 8
164 1 1
165 7 7
166 14 14
167 10 10
168 10 10
169 8 8
170 13 13
171 22 22
172 41 41
173 11 11
174 13 13
175 4 4
176 1 1
177 3 3
179 2 2
180 2 2
181 116 116
182 112 112
183 33 33
184 64 64
185 12 12
186 15 15
187 6 6
188 19 19
189 4 4
190 33 33
191 34 34
192 9 9
193 2 2
194 5 5
196 3 3
197 2 2
198 5 5
199 4 4
200 999 999
201 154 154
202 79 79
203 18 18
204 9 9
206 1 1
207 6 6
212 1 1
214 3 3
215 6 6
216 16 16
217 5 5
218 65 65
219 37 37
220 18 18
221 14 14
222 3 3
223 2 2
224 3 3
225 2 2
226 5 5
227 3 3
228 8 8
229 4 4
230 17 17
231 5 5
232 11 11
233 4 4
238 1 1
239 2 2
242 8 8
243 4 4
244 9 9
245 4 4
246 5 5
247 4 4
249 3 3
250 2 2
251 1 1
252 1 1
255 20 20
256 10 10
257 2 2
258 6 6
259 4 4
260 8 8
261 1 1
262 1 1
263 3 3
265 4 4
267 1 1
270 4 4
271 76 76
272 663 663
273 158 158
274 70 70
275 15 15
276 2 2
278 2 2
279 1 1
283 7 7
284 10 10
287 3 3
288 3 3
290 2 2
297 1 1
298 3 3
300 4 4
303 1 1
311 1 1
313 1 1
317 2 2
321 1 1
322 1 1
329 1 1
335 1 1
344 1 1
345 4 4
346 9 9
347 6 6
349 1 1
357 1 1
358 2 2
361 11 11
362 5 5
369 1 1
373 17 17
374 16 16
375 5 5
376 3 3
377 1 1
378 1 1
387 1 1
388 1 1
390 1 1
392 2 2
404 1 1
409 1 1
421 1 1
426 1 1
440 1 1
461 1 1
463 3 3
475 1 1
477 4 4
478 22 22
479 18 18
480 7 7
481 1 1
483 1 1
494 1 1
//
system version 2.2.6-SNAPSHOT
