MassBank Record: PT200170

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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

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

ACCESSION: PT200170
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: 2008.07.28
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$NAME: Baclon
CH$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 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 212.04785

PK$SPLASH: splash10-03dr-0950000000-33d21cbb6740c1f1aee1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  103.0551 8.856 88
  139.032 78.66 780
  151.0319 36.94 366
  183.022 9.722 96
  195.0203 5.674 56
  195.817 8.023 80
  197.8098 10.36 103
  212.0479 100.8 999
//