ACCESSION: MSBNK-Keio_Univ-KO001277
RECORD_TITLE: Leupeptin; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, 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$LINK: NIKKAJI J93.946C
CH$LINK: PUBCHEM SID:4746
CH$LINK: INCHIKEY GDBQQVLCIARPGH-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$FOCUSED_ION: PRECURSOR_M/Z 425
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-1058900000-1b447fc49cfe042d73bd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.000 34653.5 89
  79.200 19802.0 51
  128.300 14851.5 38
  205.000 19802.0 51
  223.900 19802.0 51
  226.800 14851.5 38
  228.600 24752.5 63
  270.400 89109.0 228
  284.800 79208.0 202
  341.400 34653.5 89
  365.500 49505.0 126
  383.600 292079.5 746
  425.400 391089.5 999
//