MassBank Record: PT206090

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(3R)-3-amino-5-methylsulfanylpentanoic acid, R-3-Amino-5-(methylthio)pentanoic acid hydrochloride, L-beta-homomethionine-HCl; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT206090
RECORD_TITLE: (3R)-3-amino-5-methylsulfanylpentanoic acid, R-3-Amino-5-(methylthio)pentanoic acid hydrochloride, L-beta-homomethionine-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: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: R-3-Amino-5-(methylthio)pentanoic acid hydrochloride
CH$NAME: L-beta-homomethionine-HCl
CH$NAME: (3R)-3-amino-5-methylsulfanylpentanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Methionine
CH$FORMULA: C6H13NO2S
CH$EXACT_MASS: 163.240000000000009094947017729282379150390625
CH$SMILES: CSCCC(CC(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 75946-25-7
CH$LINK: INCHIKEY QWVNCDVONVDGDV-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$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0589

PK$SPLASH: splash10-03di-0900000000-d87a4a3fd6fa0ce0c935
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.067 6.394 55
  114.0547 47.76 410
  144.89 45.84 393
  145.892 10.78 92
  161.8925 116.5 999
  162.0589 24.13 207
  162.8924 16.76 144
//