ACCESSION: MSBNK-Keio_Univ-KO008950
RECORD_TITLE: E-64; LC-ESI-IT; MS2; m/z: 358; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E015

CH$NAME: E-64
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₇N₅O₅
CH$EXACT_MASS: 357.20122
CH$SMILES: NC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)C(O1)C(C(O)=O)1
CH$IUPAC: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)
CH$LINK: CAS 66701-25-5
CH$LINK: CHEBI 30270
CH$LINK: CHEMPDB E64
CH$LINK: KEGG C01341
CH$LINK: NIKKAJI J22.188K
CH$LINK: PUBCHEM 4546
CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10

MS$FOCUSED_ION: PRECURSOR_M/Z 358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03dm-0896000000-982c186e084f2f3c335c
PK$ANNOTATION: m/z struct. num formula mass
  114.1 1 1 C5H12N3 114.10312
  200.1 1 1 C9H14NO4 200.09228
  244.2 1 1 C11H26N5O 244.21374
  299.2 1 1 C14H23N2O5 299.1607
  316.2 1 1 C14H26N3O5 316.18725
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  99.2 585.79 2
  100.2 68.80 1
  101.2 35.82 1
  103.1 87.09 1
  104.2 185.15 1
  108.1 193.96 1
  110.1 611.87 2
  111.1 691.38 2
  112.1 134.62 1
  113.1 1465.53 5
  114.1 305197.30 999
  115.1 26469.78 87
  116.1 1304.80 4
  117.1 25.16 1
  119.7 22.26 1
  122.1 165.57 1
  123.2 208.02 1
  124.1 312.90 1
  125.1 887.47 3
  126.1 204.02 1
  127.0 665.40 2
  128.1 1856.02 6
  129.1 496.79 2
  130.0 55.09 1
  131.1 6383.29 21
  132.0 7631.66 25
  135.1 58.42 1
  136.2 395.48 1
  138.1 887.07 3
  139.1 519.98 2
  140.1 4237.65 14
  141.1 4950.57 16
  142.1 8448.76 28
  143.0 49.00 1
  144.0 1835.84 6
  145.1 21.13 1
  146.1 388.51 1
  150.2 200.94 1
  151.1 472.96 2
  152.1 745.51 2
  153.1 1055.14 3
  154.1 2231.08 7
  155.1 1917.01 6
  156.1 30344.35 99
  157.1 937.63 3
  158.1 387.03 1
  162.1 54.61 1
  163.1 268.32 1
  164.1 1005.42 3
  165.1 324.13 1
  166.1 5133.42 17
  167.1 791.83 3
  168.1 246.42 1
  169.0 274.25 1
  170.1 86.22 1
  171.1 3189.49 10
  172.1 7383.13 24
  175.0 157.38 1
  176.1 33.32 1
  177.2 170.67 1
  178.2 224.18 1
  179.0 139.40 1
  180.2 188.14 1
  181.1 342.70 1
  182.1 4845.17 16
  183.1 6569.68 22
  184.2 7444.95 24
  185.1 2323.46 8
  186.1 46.56 1
  187.1 163.12 1
  189.4 37.21 1
  191.1 995.78 3
  192.2 3593.63 12
  193.1 1416.91 5
  194.1 1721.47 6
  195.2 674.94 2
  196.2 421.88 1
  197.1 2695.63 9
  197.9 42.64 1
  199.1 4390.31 14
  200.1 26720.16 87
  202.2 2627.50 9
  204.2 157.91 1
  206.2 484.53 2
  207.1 1381.73 5
  208.1 7007.47 23
  209.1 6909.41 23
  210.2 13965.71 46
  211.1 4521.28 15
  212.2 581.16 2
  213.1 334.79 1
  214.1 24.84 1
  216.3 40.11 1
  217.1 164.81 1
  218.1 2822.24 9
  219.0 246.52 1
  220.0 75.19 1
  221.2 3282.93 11
  222.1 2171.86 7
  223.0 219.73 1
  224.2 2032.25 7
  225.1 7501.20 25
  226.2 3721.35 12
  227.2 13299.84 44
  228.1 5556.32 18
  229.0 354.51 1
  232.1 860.15 3
  233.0 31.63 1
  234.3 1074.89 4
  235.2 438.77 1
  236.2 1497.55 5
  237.2 2415.06 8
  238.2 595.89 2
  239.2 276.47 1
  240.1 499.87 2
  241.0 23.66 1
  242.2 2480.70 8
  243.2 522.78 2
  244.2 123256.04 403
  245.1 2307.08 8
  249.2 2406.92 8
  250.2 7459.06 24
  251.2 1248.61 4
  252.2 1409.72 5
  253.2 2510.02 8
  254.2 4312.00 14
  255.2 843.47 3
  256.2 194.65 1
  260.2 751.86 2
  261.0 85.48 1
  262.1 663.33 2
  263.1 82.24 1
  264.2 53.53 1
  265.2 244.63 1
  266.2 511.42 2
  267.2 6990.00 23
  268.2 3361.25 11
  269.1 107.93 1
  270.2 24282.41 79
  271.2 3429.02 11
  272.3 166.76 1
  274.1 65.19 1
  277.2 230.52 1
  278.1 2400.01 8
  279.3 858.36 3
  280.2 6808.14 22
  281.2 413.45 1
  283.2 395.04 1
  284.2 2996.10 10
  285.3 508.10 2
  286.2 115.25 1
  287.1 652.46 2
  288.2 3151.78 10
  294.2 638.42 2
  295.2 5688.93 19
  296.2 16268.80 53
  297.2 862.06 3
  298.2 111798.75 366
  299.2 54333.50 178
  302.2 24.19 1
  304.3 26.13 1
  305.3 455.58 1
  306.2 9471.92 31
  312.3 1289.40 4
  313.2 9411.86 31
  314.3 1374.33 4
  315.3 223.36 1
  316.2 32101.24 105
  322.3 194.07 1
  323.2 2524.72 8
  324.2 56780.01 186
  329.4 35.14 1
  330.2 149337.74 489
  330.9 238.58 1
  333.5 34.92 1
  339.2 182.12 1
  340.3 764.43 3
  341.2 88033.37 288
  342.1 307.14 1
  343.3 167.93 1
  357.0 323.89 1
  358.2 1821.61 6
  359.6 87.98 1
  387.6 67.72 1
  390.4 38.06 1
  391.2 49.90 1
  392.2 25.45 1
  393.2 98.12 1
  395.3 85.69 1
  398.9 19.19 1
  408.5 40.03 1
//