MassBank Record: KO009038

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Leupeptin; LC-ESI-IT; MS2; m/z: 427; [M+H]+

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

ACCESSION: 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: INCHIKEY GDBQQVLCIARPGH-UHFFFAOYSA-N
CH$LINK: KEGG C01591
CH$LINK: PUBCHEM 4746

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: 409.2 0 1 C20H37N6O3 409.29271
  367.3 1 1 C18H35N6O2 367.28215
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  121.9 1333.8399658203125 1.0
  124.1 1877.0799560546875 1.0
  134.0 1755.72998046875 1.0
  141.1 12815.7998046875 3.0
  142.1 1047.5 1.0
  167.1 4796.06005859375 1.0
  195.2 15120.900390625 3.0
  196.1 175.55999755859375 1.0
  203.1 667.1799926757812 1.0
  207.2 439.82000732421875 1.0
  208.2 1784.3599853515625 1.0
  212.2 22019.80078125 5.0
  219.1 447.95001220703125 1.0
  222.3 465.7099914550781 1.0
  237.1 3272.1201171875 1.0
  251.3 616.3699951171875 1.0
  254.2 6286.22998046875 1.0
  265.0 312.239990234375 1.0
  268.2 444.8699951171875 1.0
  269.2 16674.0 4.0
  300.7 625.2899780273438 1.0
  307.2 182.24000549316406 1.0
  308.4 207.11000061035156 1.0
  348.4 2246.070068359375 1.0
  349.3 6235.31005859375 1.0
  350.3 605.5 1.0
  364.4 1126.6199951171875 1.0
  365.1 530.5399780273438 1.0
  366.4 10750.7998046875 2.0
  367.3 443505.0 102.0
  368.2 4414.72998046875 1.0
  377.1 1265.800048828125 1.0
  391.2 7156.25 2.0
  392.3 1711.1400146484375 1.0
  408.4 4265.77001953125 1.0
  409.2 4346300.0 999.0
  410.1 16593.599609375 4.0
  411.4 1482.77001953125 1.0
  412.7 1684.0999755859375 1.0
  413.7 939.8599853515625 1.0
  417.0 997.5499877929688 1.0
  426.2 275.70001220703125 1.0
  427.2 19306.099609375 4.0
  427.8 167.69000244140625 1.0
//