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MassBank Record: KO000727

E-64; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000727
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 356
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-3910000000-7251140e9d0fbefcd7d0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  40.900 89109.0 77
  42.000 19802.0 17
  43.100 94059.5 81
  44.900 29703.0 26
  58.200 69307.0 60
  59.300 29703.0 26
  82.100 44554.5 39
  83.500 24752.5 21
  84.800 69307.0 60
  87.400 623763.0 540
  88.600 14851.5 13
  93.000 59406.0 51
  95.900 9901.0 9
  101.900 29703.0 26
  110.100 153465.5 133
  112.100 103960.5 90
  114.000 217822.0 189
  115.300 24752.5 21
  125.800 54455.5 47
  126.200 49505.0 43
  128.900 84158.5 73
  140.800 89109.0 77
  143.400 29703.0 26
  145.800 39604.0 34
  153.300 39604.0 34
  155.200 103960.5 90
  158.400 74257.5 64
  168.100 297030.0 257
  169.400 54455.5 47
  183.300 49505.0 43
  185.200 1153466.5 999
  197.400 148515.0 129
  210.800 29703.0 26
  215.900 19802.0 17
  223.900 29703.0 26
  225.500 19802.0 17
  226.100 178218.0 154
  239.300 24752.5 21
  241.900 29703.0 26
  264.000 39604.0 34
//

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