ACCESSION: MSBNK-Keio_Univ-KO002848
RECORD_TITLE: E-64; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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 SID:4546
CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9200000000-5ed938f71914b01cbfcd
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.300 29703.0 15
  69.200 826733.5 407
  70.900 287129.0 141
  72.200 2029705.0 999
  81.100 39604.0 19
  82.000 14851.5 7
  84.100 217822.0 107
  85.700 39604.0 19
  86.300 539604.5 266
  88.100 94059.5 46
  88.300 24752.5 12
  89.100 262376.5 129
  97.300 351485.5 173
  99.000 49505.0 24
  100.900 133663.5 66
  110.100 34653.5 17
  111.400 14851.5 7
  112.100 64356.5 32
  114.000 465347.0 229
  115.400 19802.0 10
  127.000 24752.5 12
  131.900 306931.0 151
  141.200 34653.5 17
  144.200 222772.5 110
  156.400 14851.5 7
  158.200 64356.5 32
  164.400 24752.5 12
  182.900 39604.0 19
  200.500 94059.5 46
//