ACCESSION: MSBNK-RIKEN_ReSpect-PS060802
RECORD_TITLE: L-beta-homolysine-2HCl, (3S)-3,7-diaminoheptanoic acid; 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 Peptech, BL772.
COMMENT: PRIMe compound in-house ID T0130
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$NAME: L-beta-homolysine-2HCl
CH$NAME: (3S)-3,7-diaminoheptanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Lysine
CH$FORMULA: C₇H₁₆N₂O₂
CH$EXACT_MASS: 160.217
CH$SMILES: C(CCN)CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)
CH$LINK: CAS 192003-02-4
CH$LINK: PUBCHEM CID:2761529
CH$LINK: INCHIKEY PJDINCOFOROBQW-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 161.22

PK$SPLASH: splash10-001i-9300000000-142df7ed59ecc3faf73e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  83.0 18855.0 109
  84.0 173311.0 999
  143.0 5329.0 31
  144.0 50368.0 290
  161.0 11552.0 67
//