ACCESSION: MSBNK-Keio_Univ-KO003289
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-2112900000-b2b4d92e4d6d9cad6b6d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  86.100 455446.0 74
  98.000 29703.0 5
  99.000 1579209.5 258
  99.800 84158.5 14
  112.400 19802.0 3
  122.400 14851.5 2
  128.100 113861.5 19
  129.000 24752.5 4
  141.000 396040.0 65
  142.200 118812.0 19
  156.100 74257.5 12
  167.200 69307.0 11
  174.100 108911.0 18
  174.500 24752.5 4
  195.300 217822.0 36
  208.200 19802.0 3
  212.400 702971.0 115
  226.800 14851.5 2
  237.300 113861.5 19
  241.400 59406.0 10
  254.200 19802.0 3
  269.700 232673.5 38
  349.600 49505.0 8
  367.600 2123764.5 347
  391.200 39604.0 6
  409.800 6113867.5 999
  427.500 1014852.5 166
//