ACCESSION: MSBNK-Keio_Univ-KO009038
RECORD_TITLE: Leupeptin; LC-ESI-IT; MS2; m/z: 427; [M+H]+
DATE: 2012.10.22 (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 L006

CH$NAME: Leupeptin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₈N₆O₄
CH$EXACT_MASS: 426.29545
CH$SMILES: NC(=N)NCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
CH$IUPAC: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)
CH$LINK: CAS 24365-47-7
CH$LINK: KEGG C01591
CH$LINK: PUBCHEM 4746
CH$LINK: INCHIKEY GDBQQVLCIARPGH-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0000900000-c50bbbd86c4cb59a975e
PK$ANNOTATION: m/z struct. num formula mass
  367.3 1 1 C18H35N6O2 367.28215
  409.2 0 1 C20H37N6O3 409.29271
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  121.9 1333.84 1
  124.1 1877.08 1
  134.0 1755.73 1
  141.1 12815.80 3
  142.1 1047.50 1
  167.1 4796.06 1
  195.2 15120.92 3
  196.1 175.56 1
  203.1 667.18 1
  207.2 439.82 1
  208.2 1784.36 1
  212.2 22019.79 5
  219.1 447.95 1
  222.3 465.71 1
  237.1 3272.12 1
  251.3 616.37 1
  254.2 6286.23 1
  265.0 312.24 1
  268.2 444.87 1
  269.2 16673.98 4
  300.7 625.29 1
  307.2 182.24 1
  308.4 207.11 1
  348.4 2246.07 1
  349.3 6235.31 1
  350.3 605.50 1
  364.4 1126.62 1
  365.1 530.54 1
  366.4 10750.81 2
  367.3 443505.21 102
  368.2 4414.73 1
  377.1 1265.80 1
  391.2 7156.25 2
  392.3 1711.14 1
  408.4 4265.77 1
  409.2 4346295.87 999
  410.1 16593.62 4
  411.4 1482.77 1
  412.7 1684.10 1
  413.7 939.86 1
  417.0 997.55 1
  426.2 275.70 1
  427.2 19306.08 4
  427.8 167.69 1
//