ACCESSION: MSBNK-RIKEN_ReSpect-PS060703
RECORD_TITLE: L-beta-homoleucine-HCl, (S)-3-Amino-5-methylhexanoic acid hydrochloride; 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, BL722.
COMMENT: PRIMe compound in-house ID T0129
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$NAME: L-beta-homoleucine-HCl
CH$NAME: (S)-3-Amino-5-methylhexanoic acid hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C₇H₁₅NO₂
CH$EXACT_MASS: 145.202
CH$SMILES: CC(C)CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
CH$LINK: CAS 96386-92-4
CH$LINK: PUBCHEM CID:2761525
CH$LINK: INCHIKEY MLYMSIKVLAPCAK-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 146.2

PK$SPLASH: splash10-000l-9000000000-d023fbbcfce940b68c88
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  29.0 14983.0 132
  30.0 45379.0 401
  40.0 5320.0 47
  41.0 19719.0 174
  42.0 5147.0 45
  43.0 37780.0 334
  44.0 31298.0 277
  54.0 4944.0 44
  55.0 55285.0 488
  68.0 5235.0 46
  69.0 35360.0 312
  82.0 4175.0 37
  83.0 15393.0 136
  85.0 25743.0 227
  86.0 113078.0 999
  87.0 4581.0 40
  144.0 3543.0 31
  146.0 7273.0 64
//