ACCESSION: MSBNK-Keio_Univ-KO002847
RECORD_TITLE: E-64; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0ir0-7930000000-bae48c34c06f98cd8b3f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  60.200 59406.0 23
  69.000 316832.0 123
  70.100 24752.5 10
  71.000 123762.5 48
  71.900 2049507.0 798
  76.300 9901.0 4
  80.900 39604.0 15
  84.100 198020.0 77
  86.200 698020.5 272
  89.000 292079.5 114
  97.100 737624.5 287
  98.100 44554.5 17
  98.900 79208.0 31
  100.100 54455.5 21
  102.100 69307.0 27
  108.900 108911.0 42
  111.300 49505.0 19
  112.400 39604.0 15
  114.000 2564359.0 999
  115.000 84158.5 33
  116.200 44554.5 17
  126.000 34653.5 14
  127.100 34653.5 14
  130.900 69307.0 27
  132.000 891090.0 347
  140.000 89109.0 35
  141.100 128713.0 50
  141.600 14851.5 6
  144.100 579208.5 226
  153.000 29703.0 12
  154.100 39604.0 15
  156.200 89109.0 35
  158.100 103960.5 41
  172.000 306931.0 120
  174.900 14851.5 6
  182.100 64356.5 25
  185.400 29703.0 12
  200.400 1995051.5 777
  207.200 79208.0 31
  210.300 34653.5 14
  211.200 39604.0 15
  222.600 19802.0 8
  225.400 34653.5 14
  226.900 29703.0 12
  244.300 64356.5 25
  271.400 34653.5 14
  299.600 113861.5 44
  316.300 14851.5 6
//