ACCESSION: MSBNK-RIKEN_ReSpect-PS012803
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 30

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

PK$SPLASH: splash10-0a6r-2000900000-c6ef7286a6022cad7dfd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.0 5699.0 39
  86.0 61846.0 425
  98.0 6003.0 41
  99.0 42483.0 292
  141.0 5766.0 40
  212.0 6237.0 43
  366.0 7453.0 51
  367.0 38594.0 265
  407.0 4545.0 31
  408.0 38768.0 267
  409.0 145325.0 999
  410.0 83314.0 573
  411.0 6239.0 43
  426.0 24352.0 167
  427.0 76931.0 529
  428.0 40561.0 279
//