MassBank Record: MSBNK-RIKEN_ReSpect-PT208000
ACCESSION: MSBNK-RIKEN_ReSpect-PT208000
RECORD_TITLE: L-beta-Homoisoleucine hydrochloride, (3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride; 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$NAME: L-beta-Homoisoleucine hydrochloride
CH$NAME: (3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Isoleucine
CH$FORMULA: C7H15NO2
CH$EXACT_MASS: 145.202
CH$SMILES: CCC(C)C(CC(=O)O)N
CH$IUPAC: InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
CH$LINK: CAS
219310-10-8
CH$LINK: INCHIKEY
JHEDYGILOIBOTL-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$FOCUSED_ION: PRECURSOR_M/Z 144.10247
PK$SPLASH: splash10-0006-0900000000-128fb5b161d360a359b4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
142.8891 5.492 101
143.8999 28.12 517
144.1025 54.33 999
//