Leupeptin hemisulfate salt; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS012801
RECORD_TITLE Leupeptin hemisulfate salt; MS2; QqQ; positive; CE 10 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound SIGMA, L2884.
COMMENTS PRIMe compound in-house ID 128
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME Leupeptin hemisulfate salt
CH$ NAME Acetyl-Leu-Leu-Arg-al
CH$ NAME N-Acetyl-L-leucyl-L-leucyl-L-argininal hemisulfate salt
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Peptide
CH$ COMPOUND_CLASS CLASS3 Oligopeptide
CH$ FORMULA C20H38N6O4
CH$ EXACT_MASS 426.295
CH$ LINK CAS 24365-47-7
CH$ LINK KEGG C01591 LinkIcon
CH$ LINK PUBCHEM CID 439527 LinkIcon
CH$ SMILES CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
CH$ INCHI InChI=1/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)/t15u,16-,17u/m0/s1/f/h24-26H,21-22H2
CH$ IUPAC 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 427.58
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
409
84681
35
427
2366435
999
428
559715
236
429
75055
31

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