ACCESSION: MSBNK-GL_Sciences_Inc-GLS00088
RECORD_TITLE: N-alpha-Acetyl-L-Lysine; EI-B; MS; n TMS; RT: 854.54 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GL Sciences Inc.
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$NAME: N-alpha-Acetyl-L-Lysine
CH$NAME: N-a-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: KEGG C12989
CH$LINK: PUBCHEM 583378
CH$LINK: INCHIKEY VEYYWZRYIYDQJM-ZETCQYMHSA-N

AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 2093
AC$CHROMATOGRAPHY: RETENTION_TIME 854.54
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution

PK$SPLASH: splash10-00di-1921000000-3ab566b9bf08d1ffe3d8
PK$NUM_PEAK: 366
PK$PEAK: m/z int. rel.int.
  86.050000 3626.000000 192
  87.100000 401.000000 21
  88.100000 260.000000 14
  89.100000 273.000000 14
  90.100000 190.000000 10
  91.100000 188.000000 10
  92.100000 206.000000 11
  93.100000 132.000000 7
  94.100000 186.000000 10
  95.100000 263.000000 14
  96.100000 566.000000 30
  97.100000 409.000000 22
  98.100000 719.000000 38
  99.000000 482.000000 26
  100.050000 4533.000000 241
  101.000000 610.000000 32
  102.000000 740.000000 39
  103.000000 334.000000 18
  104.000000 146.000000 8
  105.000000 127.000000 7
  106.000000 86.000000 5
  107.000000 92.000000 5
  108.000000 438.000000 23
  109.000000 108.000000 6
  110.000000 185.000000 10
  111.000000 58.000000 3
  112.000000 742.000000 39
  113.050000 1440.000000 76
  114.000000 426.000000 23
  115.000000 540.000000 29
  116.000000 782.000000 41
  117.000000 1060.000000 56
  118.000000 220.000000 12
  119.000000 230.000000 12
  120.000000 78.000000 4
  121.000000 58.000000 3
  122.000000 106.000000 6
  123.000000 65.000000 3
  124.000000 94.000000 5
  125.000000 196.000000 10
  126.000000 274.000000 15
  127.000000 319.000000 17
  128.000000 830.000000 44
  129.000000 498.000000 26
  130.000000 1017.000000 54
  131.050000 1238.000000 66
  132.100000 476.000000 25
  133.100000 705.000000 37
  134.100000 217.000000 12
  135.100000 242.000000 13
  136.100000 70.000000 4
  137.100000 42.000000 2
  138.100000 119.000000 6
  139.100000 13.000000 1
  140.100000 298.000000 16
  141.100000 201.000000 11
  142.100000 834.000000 44
  143.100000 455.000000 24
  144.100000 418.000000 22
  145.100000 290.000000 15
  146.100000 588.000000 31
  147.100000 4460.000000 237
  148.100000 727.000000 39
  149.100000 668.000000 35
  150.100000 129.000000 7
  151.100000 65.000000 3
  152.100000 114.000000 6
  153.100000 217.000000 12
  154.100000 452.000000 24
  155.100000 226.000000 12
  156.150000 1312.000000 70
  157.200000 503.000000 27
  158.200000 646.000000 34
  159.200000 279.000000 15
  160.200000 177.000000 9
  161.200000 177.000000 9
  162.200000 135.000000 7
  163.200000 300.000000 16
  164.200000 81.000000 4
  165.200000 215.000000 11
  166.200000 87.000000 5
  167.200000 225.000000 12
  168.200000 215.000000 11
  169.200000 220.000000 12
  170.200000 374.000000 20
  171.200000 1050.000000 56
  172.200000 1110.000000 59
  173.100000 366.000000 19
  174.100000 18825.000000 999
  175.100000 3697.000000 196
  176.150000 1686.000000 89
  177.200000 201.000000 11
  178.200000 193.000000 10
  179.000000 1188.000000 63
  180.000000 226.000000 12
  181.000000 70.000000 4
  182.000000 398.000000 21
  183.000000 334.000000 18
  184.000000 402.000000 21
  185.000000 455.000000 24
  186.000000 529.000000 28
  187.000000 52.000000 3
  188.000000 105.000000 6
  189.000000 194.000000 10
  190.000000 361.000000 19
  191.000000 310.000000 16
  192.000000 100.000000 5
  193.000000 134.000000 7
  194.000000 65.000000 3
  195.000000 130.000000 7
  196.000000 298.000000 16
  197.000000 217.000000 12
  198.000000 713.000000 38
  199.000000 210.000000 11
  200.100000 1462.000000 78
  201.100000 362.000000 19
  202.100000 278.000000 15
  203.100000 198.000000 11
  204.100000 183.000000 10
  205.100000 210.000000 11
  206.100000 132.000000 7
  207.100000 778.000000 41
  208.100000 490.000000 26
  209.100000 186.000000 10
  210.100000 65.000000 3
  211.100000 119.000000 6
  212.100000 207.000000 11
  213.100000 894.000000 47
  214.100000 2002.000000 106
  215.100000 303.000000 16
  216.100000 466.000000 25
  217.100000 175.000000 9
  218.100000 262.000000 14
  219.100000 636.000000 34
  220.100000 110.000000 6
  221.100000 348.000000 18
  222.100000 153.000000 8
  223.100000 10.000000 1
  224.100000 52.000000 3
  225.100000 207.000000 11
  226.100000 439.000000 23
  227.100000 204.000000 11
  228.100000 345.000000 18
  229.100000 186.000000 10
  230.100000 130.000000 7
  231.100000 81.000000 4
  232.100000 31.000000 2
  233.100000 3.000000 1
  234.100000 11.000000 1
  235.100000 19.000000 1
  236.100000 5.000000 1
  237.100000 70.000000 4
  238.100000 19.000000 1
  239.100000 118.000000 6
  240.100000 57.000000 3
  241.100000 110.000000 6
  242.100000 223.000000 12
  243.100000 191.000000 10
  244.100000 158.000000 8
  245.100000 57.000000 3
  246.100000 81.000000 4
  247.100000 166.000000 9
  248.100000 183.000000 10
  249.100000 31.000000 2
  250.100000 103.000000 5
  251.100000 100.000000 5
  252.100000 46.000000 2
  253.100000 118.000000 6
  254.100000 185.000000 10
  255.100000 153.000000 8
  256.100000 178.000000 9
  257.100000 62.000000 3
  258.100000 313.000000 17
  259.100000 33.000000 2
  260.100000 76.000000 4
  261.100000 1497.000000 79
  262.100000 538.000000 29
  263.100000 254.000000 13
  264.100000 220.000000 12
  265.100000 52.000000 3
  266.100000 24.000000 1
  267.100000 78.000000 4
  269.100000 127.000000 7
  271.100000 164.000000 9
  272.100000 935.000000 50
  273.100000 340.000000 18
  274.100000 265.000000 14
  276.100000 41.000000 2
  277.100000 121.000000 6
  278.100000 145.000000 8
  279.100000 108.000000 6
  280.100000 46.000000 2
  281.100000 270.000000 14
  282.100000 74.000000 4
  283.100000 76.000000 4
  284.100000 19.000000 1
  285.100000 47.000000 2
  286.100000 81.000000 4
  287.100000 10.000000 1
  289.100000 33.000000 2
  290.100000 47.000000 2
  291.100000 76.000000 4
  293.100000 27.000000 1
  294.100000 44.000000 2
  295.100000 73.000000 4
  296.100000 6.000000 1
  297.100000 111.000000 6
  299.100000 127.000000 7
  300.100000 190.000000 10
  301.100000 52.000000 3
  302.100000 506.000000 27
  303.100000 188.000000 10
  304.100000 46.000000 2
  305.100000 57.000000 3
  306.100000 74.000000 4
  307.100000 50.000000 3
  309.100000 31.000000 2
  310.100000 98.000000 5
  311.100000 49.000000 3
  312.100000 79.000000 4
  313.100000 217.000000 12
  314.100000 134.000000 7
  315.100000 70.000000 4
  316.100000 748.000000 40
  317.100000 212.000000 11
  318.100000 27.000000 1
  320.100000 11.000000 1
  321.100000 119.000000 6
  323.100000 39.000000 2
  325.100000 57.000000 3
  326.100000 108.000000 6
  327.100000 202.000000 11
  328.100000 58.000000 3
  329.100000 119.000000 6
  330.100000 950.000000 50
  331.100000 546.000000 29
  332.100000 222.000000 12
  333.100000 92.000000 5
  335.100000 60.000000 3
  336.100000 100.000000 5
  337.100000 54.000000 3
  340.100000 30.000000 2
  341.100000 46.000000 2
  342.100000 121.000000 6
  343.100000 138.000000 7
  344.100000 105.000000 6
  345.100000 185.000000 10
  346.100000 121.000000 6
  347.100000 38.000000 2
  348.100000 114.000000 6
  349.100000 2.000000 1
  352.100000 10.000000 1
  353.100000 34.000000 2
  355.100000 209.000000 11
  356.100000 84.000000 4
  357.100000 34.000000 2
  358.100000 97.000000 5
  359.100000 222.000000 12
  360.100000 52.000000 3
  361.100000 50.000000 3
  364.100000 10.000000 1
  365.100000 47.000000 2
  366.100000 13.000000 1
  369.100000 81.000000 4
  370.100000 49.000000 3
  371.100000 33.000000 2
  372.100000 8.000000 1
  373.100000 159.000000 8
  374.100000 113.000000 6
  375.100000 84.000000 4
  377.100000 2.000000 1
  378.100000 55.000000 3
  381.100000 3.000000 1
  383.100000 90.000000 5
  385.100000 41.000000 2
  386.100000 143.000000 8
  387.100000 38.000000 2
  388.100000 241.000000 13
  389.100000 36.000000 2
  390.100000 207.000000 11
  391.100000 57.000000 3
  393.100000 76.000000 4
  395.100000 46.000000 2
  396.100000 87.000000 5
  397.100000 119.000000 6
  398.100000 3.000000 1
  399.100000 22.000000 1
  400.100000 66.000000 4
  401.100000 52.000000 3
  402.100000 21.000000 1
  404.100000 183.000000 10
  405.100000 143.000000 8
  406.100000 150.000000 8
  408.100000 50.000000 3
  409.100000 49.000000 3
  410.100000 50.000000 3
  411.100000 14.000000 1
  413.100000 58.000000 3
  414.100000 90.000000 5
  417.100000 30.000000 2
  418.100000 36.000000 2
  420.100000 18.000000 1
  421.100000 27.000000 1
  423.100000 39.000000 2
  424.100000 30.000000 2
  425.100000 100.000000 5
  426.100000 52.000000 3
  427.100000 76.000000 4
  428.100000 78.000000 4
  429.100000 31.000000 2
  430.100000 26.000000 1
  431.100000 108.000000 6
  432.100000 113.000000 6
  433.100000 79.000000 4
  434.100000 54.000000 3
  435.100000 31.000000 2
  436.100000 41.000000 2
  437.100000 129.000000 7
  438.100000 60.000000 3
  439.100000 24.000000 1
  440.100000 92.000000 5
  441.100000 13.000000 1
  443.100000 26.000000 1
  444.100000 31.000000 2
  445.100000 79.000000 4
  447.100000 36.000000 2
  448.100000 34.000000 2
  449.100000 57.000000 3
  451.100000 78.000000 4
  452.100000 50.000000 3
  453.100000 66.000000 4
  454.100000 21.000000 1
  455.100000 62.000000 3
  456.100000 39.000000 2
  457.100000 81.000000 4
  460.100000 31.000000 2
  461.100000 634.000000 34
  462.100000 358.000000 19
  463.100000 68.000000 4
  464.100000 92.000000 5
  466.100000 2.000000 1
  468.100000 3.000000 1
  469.100000 21.000000 1
  470.100000 49.000000 3
  471.100000 73.000000 4
  472.100000 19.000000 1
  473.100000 54.000000 3
  474.100000 13.000000 1
  475.100000 34.000000 2
  476.100000 516.000000 27
  477.100000 146.000000 8
  478.100000 111.000000 6
  479.100000 132.000000 7
  480.100000 33.000000 2
  482.100000 14.000000 1
  484.100000 42.000000 2
  486.100000 3.000000 1
  488.100000 58.000000 3
  490.100000 27.000000 1
  491.100000 14.000000 1
  493.100000 19.000000 1
  494.100000 44.000000 2
  495.100000 14.000000 1
  496.100000 95.000000 5
  497.100000 39.000000 2
  498.100000 10.000000 1
//