ACCESSION: MSBNK-Keio_Univ-KO000726
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-002r-3970000000-3f9aff32efbceb4a989f
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  41.200 34653.5 26
  42.000 14851.5 11
  58.500 39604.0 30
  72.200 39604.0 30
  87.100 1009902.0 772
  88.800 19802.0 15
  92.700 29703.0 23
  99.500 29703.0 23
  110.000 183168.5 140
  112.300 103960.5 79
  113.900 74257.5 57
  115.000 24752.5 19
  126.000 34653.5 26
  128.800 113861.5 87
  137.600 39604.0 30
  138.300 59406.0 45
  140.900 99010.0 76
  142.900 24752.5 19
  146.400 94059.5 72
  151.400 24752.5 19
  152.900 74257.5 57
  153.700 39604.0 30
  155.000 242574.5 185
  156.100 59406.0 45
  157.900 49505.0 38
  164.900 44554.5 34
  167.900 113861.5 87
  168.400 29703.0 23
  180.800 34653.5 26
  181.400 24752.5 19
  183.500 59406.0 45
  185.300 1306932.0 999
  192.200 44554.5 34
  197.100 103960.5 79
  197.500 79208.0 61
  208.400 19802.0 15
  209.300 24752.5 19
  210.000 148515.0 114
  210.800 29703.0 23
  214.200 202970.5 155
  215.700 14851.5 11
  224.600 49505.0 38
  226.300 970298.0 742
  227.500 410891.5 314
  239.300 19802.0 15
  240.200 39604.0 30
  242.400 118812.0 91
  251.400 99010.0 76
  252.400 34653.5 26
  264.200 49505.0 38
  266.500 34653.5 26
  268.200 188119.0 144
  268.900 24752.5 19
  270.600 44554.5 34
  279.100 29703.0 23
  281.200 29703.0 23
  282.300 19802.0 15
  284.200 19802.0 15
  296.400 19802.0 15
  300.400 24752.5 19
  312.400 59406.0 45
  338.600 24752.5 19
//