ACCESSION: MSBNK-Keio_Univ-KO002846
RECORD_TITLE: E-64; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-08fr-1957000000-b094cbf0ac6d25a7255d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  72.000 351485.5 59
  74.000 74257.5 13
  80.700 9901.0 2
  84.300 44554.5 8
  85.900 123762.5 21
  97.100 227723.0 38
  99.000 54455.5 9
  102.100 49505.0 8
  103.700 14851.5 3
  108.900 79208.0 13
  112.000 29703.0 5
  114.200 5920798.0 999
  115.400 222772.5 38
  124.200 39604.0 7
  126.600 44554.5 8
  127.300 34653.5 6
  130.000 49505.0 8
  130.900 94059.5 16
  131.900 168317.0 28
  134.300 19802.0 3
  139.900 34653.5 6
  141.100 153465.5 26
  142.400 74257.5 13
  143.700 24752.5 4
  148.200 99010.0 17
  151.500 14851.5 3
  156.100 168317.0 28
  156.700 19802.0 3
  162.300 14851.5 3
  166.500 14851.5 3
  170.000 9901.0 2
  172.100 123762.5 21
  175.100 54455.5 9
  178.800 29703.0 5
  183.300 54455.5 9
  192.100 257426.0 43
  199.000 34653.5 6
  200.300 1737625.5 293
  202.700 24752.5 4
  207.000 69307.0 12
  208.000 49505.0 8
  211.400 99010.0 17
  212.000 29703.0 5
  218.200 232673.5 39
  225.500 99010.0 17
  227.500 103960.5 18
  228.400 74257.5 13
  244.700 346535.0 58
  245.600 49505.0 8
  254.100 44554.5 8
  267.800 24752.5 4
  270.500 44554.5 8
  284.200 24752.5 4
  296.400 113861.5 19
  298.700 227723.0 38
  299.700 1089110.0 184
  316.500 237624.0 40
  322.900 29703.0 5
  323.700 59406.0 10
  324.500 74257.5 13
  330.500 564357.0 95
  341.600 475248.0 80
  358.600 5415847.0 914
//