ACCESSION: MSBNK-Keio_Univ-KO000725
RECORD_TITLE: E-64; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-05r0-1193000000-9180842ddac7cdf9e78b
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  58.800 9901.0 9
  86.900 658416.5 565
  93.100 29703.0 26
  110.000 14851.5 13
  112.700 44554.5 38
  127.900 19802.0 17
  129.200 54455.5 47
  137.900 39604.0 34
  141.200 118812.0 102
  146.100 113861.5 98
  153.300 34653.5 30
  154.900 34653.5 30
  155.400 59406.0 51
  156.100 99010.0 85
  157.100 24752.5 21
  166.900 69307.0 60
  168.200 24752.5 21
  171.300 34653.5 30
  180.900 49505.0 43
  181.700 44554.5 38
  182.900 34653.5 30
  185.100 123762.5 106
  192.300 163366.5 140
  209.400 54455.5 47
  210.900 44554.5 38
  213.600 24752.5 21
  220.600 34653.5 30
  224.200 89109.0 77
  226.100 707921.5 608
  227.200 1103961.5 948
  235.600 14851.5 13
  239.500 64356.5 55
  240.300 49505.0 43
  242.300 44554.5 38
  251.300 153465.5 132
  252.300 113861.5 98
  254.000 44554.5 38
  254.600 19802.0 17
  266.100 336634.0 289
  267.800 74257.5 64
  268.400 1153466.5 990
  270.500 59406.0 51
  274.000 59406.0 51
  276.100 74257.5 64
  280.400 34653.5 30
  281.200 64356.5 55
  282.100 44554.5 38
  284.200 242574.5 208
  284.500 232673.5 200
  294.500 420792.5 361
  294.900 103960.5 89
  295.700 39604.0 34
  300.900 44554.5 38
  312.800 851486.0 731
  328.700 84158.5 72
  338.300 153465.5 132
  338.800 14851.5 13
  356.700 1163367.5 999
//