ACCESSION: MSBNK-Keio_Univ-KO001278
RECORD_TITLE: Leupeptin; LC-ESI-QQ; MS2; CE:40 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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 425
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-005c-1498000000-b0f3dedbbcfaa96ccd3f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.100 34653.5 291
  97.100 24752.5 208
  122.900 29703.0 250
  129.200 49505.0 416
  140.400 34653.5 291
  153.800 39604.0 333
  208.300 44554.5 375
  223.500 34653.5 291
  224.500 29703.0 250
  225.200 44554.5 375
  228.500 74257.5 624
  242.200 29703.0 250
  266.200 9901.0 83
  270.700 29703.0 250
  313.200 64356.5 541
  341.500 118812.0 999
  383.900 84158.5 708
//