MassBank Record: KO008950

Home Search Record Index Data Privacy Imprint


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
metabolomics-usi visualisation

ACCESSION: KO008950
RECORD_TITLE: E-64; LC-ESI-IT; MS2; m/z: 358; [M+H]+
DATE: 2011.05.10 (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 //