ACCESSION: MSBNK-Osaka_Univ-OUF00397
RECORD_TITLE: N-alpha-Acetyl-L-Lysine; GC-EI-TOF; MS; n TMS; RT:811.065 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$CHROMATOGRAPHY: RETENTION_INDEX 2103.807
AC$CHROMATOGRAPHY: RETENTION_TIME 811.065 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-00di-1900000000-da638a108ed0944e7f22
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  85 19 19
  86 205 205
  87 27 27
  88 23 23
  89 5 5
  90 1 1
  91 1 1
  92 1 1
  93 2 2
  94 7 7
  95 6 6
  96 15 15
  97 5 5
  98 46 46
  99 14 14
  100 115 115
  101 21 21
  102 31 31
  103 10 10
  104 4 4
  105 1 1
  108 9 9
  109 2 2
  110 5 5
  111 3 3
  112 19 19
  113 9 9
  114 19 19
  115 12 12
  116 46 46
  117 28 28
  118 10 10
  119 6 6
  120 1 1
  123 2 2
  124 3 3
  125 2 2
  126 12 12
  127 3 3
  128 21 21
  129 22 22
  130 59 59
  131 35 35
  132 16 16
  133 26 26
  134 6 6
  135 5 5
  136 2 2
  137 1 1
  138 1 1
  139 1 1
  140 6 6
  141 3 3
  142 19 19
  143 7 7
  144 12 12
  145 6 6
  146 22 22
  147 68 68
  148 14 14
  149 14 14
  150 3 3
  151 2 2
  152 3 3
  153 2 2
  154 5 5
  155 4 4
  156 72 72
  157 14 14
  158 21 21
  159 8 8
  160 5 5
  161 1 1
  166 3 3
  167 1 1
  168 4 4
  169 5 5
  170 5 5
  171 3 3
  172 18 18
  173 6 6
  174 999 999
  175 185 185
  176 84 84
  177 11 11
  178 2 2
  182 5 5
  183 1 1
  184 7 7
  185 3 3
  186 40 40
  187 8 8
  188 6 6
  189 1 1
  190 5 5
  191 1 1
  192 1 1
  197 1 1
  198 13 13
  199 3 3
  200 19 19
  201 4 4
  202 3 3
  204 2 2
  205 1 1
  213 3 3
  214 4 4
  215 1 1
  216 8 8
  217 2 2
  221 3 3
  225 2 2
  226 2 2
  228 19 19
  229 4 4
  230 3 3
  231 1 1
  242 6 6
  243 1 1
  257 1 1
  258 1 1
  261 2 2
  272 1 1
  278 7 7
  279 2 2
  280 1 1
  287 1 1
  288 1 1
  299 1 1
  300 1 1
  301 1 1
  303 8 8
  304 2 2
  315 1 1
  331 7 7
  332 3 3
  333 1 1
  388 1 1
  389 14 14
  390 7 7
  391 3 3
  392 1 1
  404 3 3
  405 2 2
//