MassBank Record: MSBNK-Osaka_Univ-OUF00396
ACCESSION: MSBNK-Osaka_Univ-OUF00396
RECORD_TITLE: N-alpha-Acetyl-L-Lysine; GC-EI-TOF; MS; n TMS; RT:793.641 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$NAME: N-a-Acetyl-L-Lysine
CH$NAME: N-alpha-Acetyl-L-Lysine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H16N2O3
CH$EXACT_MASS: 188.11609
CH$SMILES: NCCCCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
CH$LINK: CAS
1946-82-3
CH$LINK: CHEBI
35704
CH$LINK: CHEMSPIDER
83869
CH$LINK: KEGG
C12989
CH$LINK: PUBCHEM 6992697 92907
CH$LINK: INCHIKEY
VEYYWZRYIYDQJM-ZETCQYMHSA-N
AC$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 2057.422
AC$CHROMATOGRAPHY: RETENTION_TIME 793.641 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00di-1910000000-04a1322f80a6ef6b8e03
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
85 20 20
86 268 268
87 37 37
88 23 23
89 7 7
90 2 2
91 2 2
92 3 3
93 4 4
94 17 17
95 12 12
96 20 20
97 8 8
98 38 38
99 23 23
100 192 192
101 38 38
102 51 51
103 18 18
104 4 4
105 4 4
106 3 3
107 1 1
108 19 19
109 3 3
110 9 9
111 4 4
112 39 39
113 16 16
114 30 30
115 21 21
116 89 89
117 55 55
118 16 16
119 12 12
120 2 2
121 1 1
122 1 1
123 3 3
124 5 5
125 3 3
126 16 16
127 8 8
128 49 49
129 34 34
130 75 75
131 62 62
132 42 42
133 65 65
134 14 14
135 9 9
136 4 4
137 1 1
138 3 3
139 2 2
140 15 15
141 8 8
142 40 40
143 22 22
144 18 18
145 15 15
146 37 37
147 266 266
148 47 47
149 36 36
150 6 6
151 4 4
152 4 4
153 2 2
154 21 21
155 12 12
156 82 82
157 25 25
158 49 49
159 12 12
160 9 9
161 8 8
162 2 2
163 2 2
164 1 1
165 1 1
166 5 5
167 2 2
168 10 10
169 5 5
170 21 21
171 81 81
172 94 94
173 25 25
174 999 999
175 186 186
176 86 86
177 13 13
178 3 3
180 2 2
181 2 2
182 16 16
183 4 4
184 31 31
185 11 11
186 21 21
187 6 6
188 9 9
189 5 5
190 11 11
191 6 6
192 2 2
195 1 1
196 3 3
197 5 5
198 37 37
199 16 16
200 94 94
201 22 22
202 13 13
203 3 3
204 4 4
205 4 4
206 1 1
207 3 3
208 2 2
209 1 1
210 1 1
212 4 4
213 27 27
214 88 88
215 19 19
216 13 13
217 4 4
218 8 8
219 3 3
220 2 2
221 6 6
222 2 2
223 1 1
224 2 2
225 4 4
226 11 11
227 6 6
228 9 9
229 3 3
230 9 9
231 3 3
232 2 2
240 6 6
241 2 2
242 3 3
243 1 1
244 2 2
245 2 2
246 4 4
247 1 1
248 5 5
249 1 1
255 1 1
256 2 2
258 4 4
259 1 1
260 2 2
261 68 68
262 19 19
263 8 8
264 1 1
269 5 5
270 3 3
271 4 4
272 30 30
273 9 9
274 13 13
275 3 3
276 1 1
278 1 1
281 1 1
288 1 1
289 3 3
290 1 1
297 1 1
299 1 1
300 2 2
301 1 1
302 18 18
303 6 6
304 2 2
313 7 7
314 3 3
315 4 4
316 25 25
317 10 10
318 3 3
319 1 1
329 1 1
330 41 41
331 18 18
332 8 8
333 2 2
343 1 1
344 1 1
345 2 2
346 1 1
359 5 5
360 2 2
361 1 1
371 3 3
372 1 1
373 1 1
386 2 2
387 1 1
389 1 1
390 1 1
433 1 1
434 2 2
435 1 1
460 3 3
461 19 19
462 13 13
463 6 6
464 2 2
465 1 1
475 1 1
476 11 11
477 7 7
478 3 3
479 1 1
//
