ACCESSION: MSBNK-Keio_Univ-KO008951
RECORD_TITLE: E-64; LC-ESI-IT; MS3; m/z: 358/341; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008950

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.95

MS$FOCUSED_ION: PRECURSOR_M/Z 358/341
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0961000000-ff2dca245f978d2ee077
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  97.1 164.17 53
  98.0 9.58 3
  99.1 9.50 3
  111.1 7.83 3
  112.0 1.50 1
  114.1 3118.83 999
  115.1 43.67 14
  121.0 2.17 1
  124.0 2.25 1
  125.1 90.51 29
  127.0 12.67 4
  130.9 6.67 2
  132.0 34.33 11
  137.1 2.08 1
  139.0 8.33 3
  140.0 112.43 36
  141.1 18.75 6
  142.1 12.08 4
  145.8 7.91 3
  149.0 3.58 1
  150.0 7.33 2
  150.9 5.50 2
  152.1 8.50 3
  153.1 36.50 12
  154.1 35.83 11
  156.1 34.75 11
  164.1 52.83 17
  165.1 27.58 9
  166.1 116.34 37
  167.0 5.83 2
  169.1 2.58 1
  170.2 1.50 1
  171.0 8.08 3
  172.1 6.83 2
  177.9 5.17 2
  181.1 26.59 9
  182.1 48.76 16
  183.1 38.59 12
  184.0 9.67 3
  187.1 5.00 2
  192.1 288.17 92
  193.3 19.34 6
  194.1 41.16 13
  196.1 13.34 4
  199.1 36.92 12
  200.1 36.92 12
  204.0 33.59 11
  206.1 4.00 1
  208.2 119.18 38
  209.3 117.50 38
  210.1 66.08 21
  211.2 7.58 2
  212.1 5.50 2
  213.1 2.08 1
  217.1 4.83 2
  217.7 8.92 3
  221.2 367.18 118
  222.1 55.00 18
  224.2 61.83 20
  225.2 177.25 57
  226.1 11.42 4
  227.2 113.92 36
  228.1 121.25 39
  232.1 129.00 41
  235.1 11.25 4
  236.1 1.92 1
  237.2 149.77 48
  239.1 1.92 1
  240.2 2.50 1
  242.1 9.00 3
  243.1 3.67 1
  245.1 113.57 36
  249.2 172.92 55
  250.2 108.67 35
  251.2 3.83 1
  253.1 2.25 1
  260.0 9.33 3
  265.1 39.08 13
  267.2 682.52 219
  269.2 6.83 2
  270.1 17.08 5
  272.2 3.58 1
  277.2 22.42 7
  278.1 1.67 1
  279.1 62.00 20
  280.1 7.58 2
  295.2 119.91 38
  296.1 49.08 16
  297.1 10.83 3
  298.2 136.67 44
  299.1 12.58 4
  305.1 7.00 2
  306.3 6.75 2
  313.2 149.17 48
  323.2 152.91 49
  324.2 476.34 153
  341.1 64.91 21
  361.3 6.33 2
//