ACCESSION: MSBNK-RIKEN-PR100519
RECORD_TITLE: Leupeptin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Leupeptin
CH$NAME: Acetyl-Leu-Leu-Arg-al
CH$NAME: N-Acetyl-L-leucyl-L-leucyl-L-argininal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₈N₆O₄
CH$EXACT_MASS: 426.29545
CH$SMILES: NC(=N)NCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
CH$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)/t15-,16+,17+/m1/s1
CH$LINK: CAS 55123-66-5
CH$LINK: CHEMSPIDER 388620
CH$LINK: KEGG C01591
CH$LINK: PUBCHEM CID:439527
CH$LINK: INCHIKEY GDBQQVLCIARPGH-IKGGRYGDSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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 999
//