ACCESSION: MSBNK-RIKEN_ReSpect-PS012804
RECORD_TITLE: Leupeptin hemisulfate salt, N-Acetyl-L-leucyl-L-leucyl-L-argininal hemisulfate salt, Acetyl-Leu-Leu-Arg-al; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, L2884.
COMMENT: PRIMe compound in-house ID 128
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Leupeptin hemisulfate salt
CH$NAME: N-Acetyl-L-leucyl-L-leucyl-L-argininal hemisulfate salt
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: KEGG C01591
CH$LINK: PUBCHEM CID:439527
CH$LINK: INCHIKEY GDBQQVLCIARPGH-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 427.58

PK$SPLASH: splash10-000j-9100100000-7eac9cc33e8ea84ef0b4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.0 17237.0 87
  86.0 198957.0 999
  97.0 7126.0 36
  98.0 15731.0 79
  99.0 149436.0 750
  100.0 11581.0 58
  128.0 15603.0 78
  141.0 15942.0 80
  142.0 7164.0 36
  156.0 6700.0 34
  195.0 10122.0 51
  212.0 7952.0 40
  408.0 12408.0 62
  409.0 31974.0 161
  410.0 20655.0 104
  427.0 10554.0 53
//