ACCESSION: MSBNK-Osaka_Univ-OUF01014
RECORD_TITLE: L-Lysine; GC-EI-QQ; MS; 3 TBDMS; RT:491.38843
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Lysine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₄N₂O₂
CH$EXACT_MASS: 146.10553
CH$SMILES: NCCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
CH$LINK: CAS 56-87-1
CH$LINK: CHEBI 18019
CH$LINK: KEGG C00047
CH$LINK: KNAPSACK C00001378
CH$LINK: NIKKAJI J9.176F
CH$LINK: PUBCHEM 3349
CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID6023232

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7904A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 2361.844
AC$CHROMATOGRAPHY: RETENTION_TIME 901.92 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C24H59N2O2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 491.38843
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0fdk-3923000000-15b84c2649c1b0455de1
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
  54 1 1
  55 3 3
  56 16 16
  57 12 12
  58 7 7
  59 40 40
  60 6 6
  61 3 3
  67 5 5
  68 2 2
  69 2 2
  70 5 5
  71 2 2
  73 700 700
  74 127 127
  75 64 64
  76 6 6
  77 3 3
  79 1 1
  80 1 1
  82 11 11
  84 231 231
  85 25 25
  86 21 21
  87 11 11
  88 68 68
  89 7 7
  90 4 4
  92 2 2
  94 11 11
  95 2 2
  96 4 4
  97 4 4
  98 12 12
  99 21 21
  100 53 53
  101 15 15
  102 11 11
  103 29 29
  104 11 11
  105 3 3
  107 2 2
  108 1 1
  109 2 2
  110 3 3
  111 10 10
  112 23 23
  113 9 9
  114 55 55
  115 46 46
  116 37 37
  117 17 17
  118 8 8
  119 9 9
  120 2 2
  124 6 6
  125 2 2
  126 14 14
  127 5 5
  128 29 29
  130 119 119
  131 32 32
  132 67 67
  133 102 102
  134 21 21
  135 10 10
  136 8 8
  138 4 4
  140 88 88
  141 19 19
  142 92 92
  143 22 22
  144 132 132
  145 28 28
  146 42 42
  147 299 299
  148 111 111
  149 52 52
  150 12 12
  151 4 4
  152 2 2
  153 2 2
  154 6 6
  155 9 9
  156 39 39
  157 26 26
  158 48 48
  159 23 23
  160 22 22
  161 6 6
  162 6 6
  163 2 2
  167 235 235
  168 167 167
  169 35 35
  170 367 367
  171 58 58
  172 35 35
  173 30 30
  174 21 21
  175 7 7
  176 7 7
  177 2 2
  182 12 12
  183 10 10
  184 54 54
  185 19 19
  186 35 35
  187 11 11
  188 23 23
  189 23 23
  190 12 12
  191 5 5
  192 2 2
  194 1 1
  196 15 15
  198 999 999
  199 178 178
  200 56 56
  201 9 9
  202 12 12
  203 3 3
  204 9 9
  205 3 3
  206 9 9
  207 8 8
  208 41 41
  209 19 19
  210 14 14
  211 4 4
  212 6 6
  213 9 9
  214 16 16
  215 14 14
  216 15 15
  217 5 5
  218 5 5
  219 2 2
  220 3 3
  221 4 4
  222 2 2
  223 3 3
  225 61 61
  226 43 43
  227 10 10
  228 5 5
  229 2 2
  230 8 8
  231 5 5
  232 4 4
  233 2 2
  234 4 4
  241 3 3
  242 14 14
  243 7 7
  244 25 25
  245 11 11
  246 6 6
  247 2 2
  248 4 4
  254 2 2
  256 31 31
  257 9 9
  258 12 12
  259 9 9
  260 6 6
  261 2 2
  262 3 3
  270 7 7
  272 276 276
  273 70 70
  274 61 61
  275 22 22
  276 7 7
  277 2 2
  281 2 2
  282 6 6
  283 6 6
  284 5 5
  285 2 2
  286 3 3
  287 2 2
  288 10 10
  289 3 3
  290 3 3
  299 218 218
  300 720 720
  301 201 201
  302 102 102
  303 28 28
  304 8 8
  305 2 2
  314 63 63
  315 17 17
  316 12 12
  317 3 3
  320 4 4
  321 1 1
  326 2 2
  327 2 2
  329 183 183
  330 57 57
  331 21 21
  332 4 4
  339 32 32
  340 14 14
  341 28 28
  342 23 23
  343 7 7
  344 3 3
  355 1 1
  356 4 4
  357 2 2
  358 1 1
  359 1 1
  403 1 1
  431 85 85
  432 33 33
  433 15 15
  473 8 8
  474 3 3
  475 2 2
  488 41 41
  489 18 18
  490 8 8
  491 2 2
//