MassBank Record: KO009039

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Leupeptin; LC-ESI-IT; MS3; m/z: 427/367; [M+H]+

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

ACCESSION: KO009039
RECORD_TITLE: Leupeptin; LC-ESI-IT; MS3; m/z: 427/367; [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
COMMENT: [MS2] KO009038

CH$NAME: Leupeptin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H38N6O4
CH$EXACT_MASS: 426.29545000000001664375304244458675384521484375
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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 427/367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0349000000-e679b87524756c0730f9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  122.2 1.17 4
  125.2 8.83 29
  167.1 37.74 124
  178.2 1.25 4
  194.1 11.83 39
  195.2 84.12 276
  212.2 163.12 536
  212.8 2.58 8
  222.3 9.32 31
  251.1 2.50 8
  269.2 42.23 139
  307.2 8.91 29
  308.4 4.75 16
  323.7 1.33 4
  349.2 22.22 73
  350.2 3.83 13
  366.4 50.94 167
  367.3 304.15 999
//