ACCESSION: MSBNK-Keio_Univ-KO008953
RECORD_TITLE: E-64; LC-ESI-IT; MS3; m/z: 358/298; [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 0.95/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 358/298
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0fl0-1690000000-e1bc403a5fcca3d56289
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  86.2 73.49 114
  88.2 7.42 12
  89.1 34.99 54
  94.0 2.50 4
  96.1 9.16 14
  97.2 7.00 11
  98.2 19.08 30
  99.1 143.74 223
  100.0 18.66 29
  101.2 29.16 45
  104.0 6.83 11
  105.1 2.25 3
  109.2 12.50 19
  110.1 52.83 82
  111.3 2.33 4
  112.1 28.41 44
  114.1 10.42 16
  115.1 57.84 90
  116.0 6.08 9
  119.9 6.25 10
  121.9 4.00 6
  124.1 4.41 7
  125.1 4.17 6
  126.2 30.83 48
  127.1 32.58 51
  128.1 54.42 85
  132.0 306.14 475
  135.8 2.33 4
  138.0 2.75 4
  139.1 15.66 24
  140.2 29.33 46
  141.1 11.58 18
  141.9 12.83 20
  144.0 130.15 202
  150.1 7.75 12
  151.1 8.50 13
  153.1 4.33 7
  153.8 1.50 2
  155.1 23.50 36
  156.1 75.01 116
  157.1 4.41 7
  157.9 18.50 29
  164.1 29.33 46
  166.3 6.75 10
  167.1 52.67 82
  168.1 7.92 12
  169.1 2.42 4
  170.0 6.00 9
  172.0 11.92 19
  176.9 2.17 3
  182.0 33.08 51
  183.1 47.00 73
  184.1 203.06 315
  185.1 6.42 10
  186.1 6.58 10
  191.1 4.66 7
  192.1 9.58 15
  194.2 236.48 367
  195.1 2.58 4
  196.3 9.92 15
  200.1 472.21 733
  206.2 58.66 91
  207.2 25.66 40
  208.1 10.84 17
  208.9 8.50 13
  210.2 270.14 420
  211.1 29.83 46
  212.2 29.17 45
  213.0 55.49 86
  222.1 3.58 6
  223.2 7.58 12
  224.2 256.96 399
  225.3 8.33 13
  226.2 340.37 529
  227.0 8.00 12
  236.1 32.42 50
  237.1 34.58 54
  238.2 4.42 7
  240.3 55.33 86
  242.2 2.00 3
  245.1 1.08 2
  251.2 10.17 16
  252.0 4.92 8
  254.0 8.58 13
  263.1 9.66 15
  269.3 23.66 37
  270.2 643.28 999
  271.1 6.67 10
  279.1 3.17 5
  280.2 25.25 39
  281.2 17.00 26
  297.2 1.00 2
  298.2 76.57 119
  391.1 14.33 22
//