ACCESSION: MSBNK-RIKEN_ReSpect-PS061702
RECORD_TITLE: (R)-3-Amino-4-methylvaleric acid, L-beta-Leucine hydrochloride, (R)-3-Amino-4-methylpentanoic acid hydrochloride, L-beta-homovaline-HCl; 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, BL822.
COMMENT: PRIMe compound in-house ID T0139
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$NAME: (R)-3-Amino-4-methylvaleric acid
CH$NAME: L-beta-Leucine hydrochloride
CH$NAME: (R)-3-Amino-4-methylpentanoic acid hydrochloride
CH$NAME: L-beta-homovaline-HCl
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Valine
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.175
CH$SMILES: CC(C)C(CC(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 219310-09-5
CH$LINK: KEGG C02486
CH$LINK: PUBCHEM CID:2761558
CH$LINK: INCHIKEY GLUJNGJDHCTUJY-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 132.15

PK$SPLASH: splash10-00di-9100000000-9a2c630cda2d51c6d182
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.0 25869.0 62
  69.0 97802.0 233
  71.0 76347.0 182
  72.0 419568.0 999
  73.0 30767.0 73
  97.0 33664.0 80
  131.0 20095.0 48
  132.0 57322.0 136
//