ACCESSION: MSBNK-RIKEN_ReSpect-PT100173
RECORD_TITLE: Baclon, Kemstro, (+-)-Baclofen, 4-amino-3-(4-chlorophenyl)butanoic acid, beta-(Aminomethyl)-p-chlorohydrocinnamic acid, Lioresal, (+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid, gamma-amino-beta-(p-chlorophenyl)butyric acid, Gabalon; LC-ESI-QTOF; MS2
DATE: 2008.07.24
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$NAME: Baclon
CH$NAME: Kemstro
CH$NAME: (+-)-Baclofen
CH$NAME: 4-amino-3-(4-chlorophenyl)butanoic acid
CH$NAME: beta-(Aminomethyl)-p-chlorohydrocinnamic acid
CH$NAME: Lioresal
CH$NAME: (+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid
CH$NAME: gamma-amino-beta-(p-chlorophenyl)butyric acid
CH$NAME: Gabalon
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Baclofen
CH$FORMULA: C₁₀H₁₂ClNO₂
CH$EXACT_MASS: 213.664
CH$SMILES: C1=CC(=CC=C1C(CC(=O)O)CN)Cl
CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
CH$LINK: CAS 1134-47-0
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-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 30 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 213.05565

PK$SPLASH: splash10-0ik9-0790000000-1a50b0b7f24aaaf6a87e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  151.027 71.28 544
  179.022 12.8 98
  196.0484 15.13 116
  197.0356 22.39 171
  213.9756 11.38 87
  214.0545 130.8 999
//