MassBank Record: KO008954

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E-64; LC-ESI-IT; MS3; m/z: 358/244; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: KO008954
RECORD_TITLE: E-64; LC-ESI-IT; MS3; m/z: 358/244; [M+H]+
DATE: 2011.12.05 (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 1.00/0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 358/244 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4i-1920000000-fdf7165a06386a09e655 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 69.0 19.25 5 70.2 7.17 2 72.2 668.46 160 73.2 11.25 3 84.0 6.67 2 86.2 629.88 150 87.2 5.75 1 89.1 14.91 4 97.1 77.58 19 98.1 15.75 4 99.1 12.25 3 104.0 2.42 1 112.1 31.41 7 114.1 1261.92 301 115.1 119.07 28 124.1 2.25 1 126.0 1.00 1 128.1 215.39 51 131.1 131.42 31 132.1 13.75 3 140.1 64.50 15 141.1 4.75 1 142.1 19.08 5 156.1 4186.04 999 157.1 74.41 18 157.8 2.33 1 167.3 12.66 3 174.0 5.17 1 181.0 1.67 1 182.1 81.33 19 183.2 27.00 6 184.2 889.94 212 185.2 269.73 64 186.1 8.83 2 192.1 6.08 1 198.9 1.25 1 200.1 103.24 25 202.2 239.48 57 208.1 5.25 1 209.1 7.58 2 210.1 388.15 93 211.2 32.91 8 217.1 11.25 3 226.0 5.17 1 227.2 1477.24 353 228.1 88.50 21 244.2 8.42 2 //