MassBank Record: KO008954

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E-64; LC-ESI-IT; MS3; m/z: 358/244; [M+H]+

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

ACCESSION: KO008954
RECORD_TITLE: E-64; LC-ESI-IT; MS3; m/z: 358/244; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E015
COMMENT: [MS2] KO008950

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: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N
CH$LINK: KEGG C01341
CH$LINK: NIKKAJI J22.188K
CH$LINK: PUBCHEM 4546

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 358/244
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-1920000000-fdf7165a06386a09e655
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  69.0 19.25 5.0
  70.2 7.170000076293945 2.0
  72.2 668.4600219726562 160.0
  73.2 11.25 3.0
  84.0 6.670000076293945 2.0
  86.2 629.8800048828125 150.0
  87.2 5.75 1.0
  89.1 14.90999984741211 4.0
  97.1 77.58000183105469 19.0
  98.1 15.75 4.0
  99.1 12.25 3.0
  104.0 2.4200000762939453 1.0
  112.1 31.40999984741211 7.0
  114.1 1261.9200439453125 301.0
  115.1 119.06999969482422 28.0
  124.1 2.25 1.0
  126.0 1.0 1.0
  128.1 215.38999938964844 51.0
  131.1 131.4199981689453 31.0
  132.1 13.75 3.0
  140.1 64.5 15.0
  141.1 4.75 1.0
  142.1 19.079999923706055 5.0
  156.1 4186.0400390625 999.0
  157.1 74.41000366210938 18.0
  157.8 2.3299999237060547 1.0
  167.3 12.65999984741211 3.0
  174.0 5.170000076293945 1.0
  181.0 1.6699999570846558 1.0
  182.1 81.33000183105469 19.0
  183.2 27.0 6.0
  184.2 889.9400024414062 212.0
  185.2 269.7300109863281 64.0
  186.1 8.829999923706055 2.0
  192.1 6.079999923706055 1.0
  198.9 1.25 1.0
  200.1 103.23999786376953 25.0
  202.2 239.47999572753906 57.0
  208.1 5.25 1.0
  209.1 7.579999923706055 2.0
  210.1 388.1499938964844 93.0
  211.2 32.90999984741211 8.0
  217.1 11.25 3.0
  226.0 5.170000076293945 1.0
  227.2 1477.239990234375 353.0
  228.1 88.5 21.0
  244.2 8.420000076293945 2.0
//