MassBank Record: KO008950



 E-64; LC-ESI-IT; MS2; m/z: 358; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008950
RECORD_TITLE: E-64; LC-ESI-IT; MS2; m/z: 358; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$ANNOTATION: m/z struct. num formula mass 316.2 1 1 C14H26N3O5 316.18725 299.2 1 1 C14H23N2O5 299.1607 244.2 1 1 C11H26N5O 244.21374 200.1 1 1 C9H14NO4 200.09228 114.1 1 1 C5H12N3 114.10312 PK$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 //

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