ACCESSION: MSBNK-RIKEN_ReSpect-PT106070
RECORD_TITLE: L-beta-homoleucine-HCl, (3S)-3-amino-5-methylhexanoic acid, (S)-3-Amino-5-methylhexanoic acid hydrochloride; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: L-beta-homoleucine-HCl
CH$NAME: (3S)-3-amino-5-methylhexanoic acid
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: INCHIKEY MLYMSIKVLAPCAK-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 146.11807

PK$SPLASH: splash10-000i-9100000000-e0ab6e490b6bacff8633
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0559 81.4 22
  69.0711 375.2 103
  83.0869 410.8 113
  86.0961 3633.0 999
  146.1181 881.1 242
//