ACCESSION: MSBNK-Keio_Univ-KO003291
RECORD_TITLE: Leupeptin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000i-9200000000-08d669cb5373ad885bc9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  69.700 29703.0 9
  71.800 9901.0 3
  82.000 232673.5 71
  82.400 69307.0 21
  86.200 3257429.0 999
  96.800 79208.0 24
  98.400 242574.5 74
  99.000 1039605.0 319
  100.200 212871.5 65
  112.200 24752.5 8
  125.000 29703.0 9
  128.000 594060.0 182
  141.200 222772.5 68
  142.300 94059.5 29
  151.500 49505.0 15
  167.100 103960.5 32
  192.700 54455.5 17
  195.600 227723.0 70
  212.300 54455.5 17
  251.400 14851.5 5
//