MassBank Record: KO008955

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E-64; LC-ESI-IT; MS3; m/z: 358/114; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: KO008955
RECORD_TITLE: E-64; LC-ESI-IT; MS3; m/z: 358/114; [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 0.90/0.55
MS$FOCUSED_ION: PRECURSOR_M/Z 358/114 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-01ot-9400000000-1f87b78793cee1c48248 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 70.2 2.91 64 72.1 5.74 127 73.1 6.74 149 97.1 45.10 999 98.0 2.66 59 114.1 29.86 661 //