ACCESSION: MSBNK-RIKEN_ReSpect-PT201280
RECORD_TITLE: Leupeptin hemisulfate salt, N-Acetyl-L-leucyl-L-leucyl-L-argininal hemisulfate salt, 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide, Acetyl-Leu-Leu-Arg-al; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Leupeptin hemisulfate salt
CH$NAME: N-Acetyl-L-leucyl-L-leucyl-L-argininal hemisulfate salt
CH$NAME: 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CH$NAME: Acetyl-Leu-Leu-Arg-al
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C₂₀H₃₈N₆O₄
CH$EXACT_MASS: 426.562
CH$SMILES: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
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

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 425.28764

PK$SPLASH: splash10-004i-0113900000-d786b8d2ee4e94fee9e2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  129.1033 308.2 118
  228.1725 352.9 135
  341.2566 349.8 134
  383.2702 753.2 289
  425.2876 2608.0 999
//