ACCESSION: MSBNK-RIKEN_ReSpect-PT106170
RECORD_TITLE: (R)-3-Amino-4-methylvaleric acid, L-beta-Leucine hydrochloride, (3R)-3-amino-4-methylpentanoic acid, (R)-3-Amino-4-methylpentanoic acid hydrochloride, L-beta-homovaline-HCl; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (R)-3-Amino-4-methylvaleric acid
CH$NAME: L-beta-Leucine hydrochloride
CH$NAME: (3R)-3-amino-4-methylpentanoic acid
CH$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: INCHIKEY GLUJNGJDHCTUJY-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 132.10242

PK$SPLASH: splash10-00di-9200000000-6bcf55688141970364f3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0711 769.3 333
  72.0813 2306.0 999
  73.0664 301.6 131
  99.5111 238.4 103
  115.9659 420.4 182
  132.1024 613.4 266
//