ACCESSION: MSBNK-RIKEN-PR100486
RECORD_TITLE: (+-)-Baclofen; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (+-)-Baclofen
CH$NAME: Lioresal
CH$NAME: Kemstro
CH$NAME: Baclon
CH$NAME: Gabalon
CH$NAME: beta-(Aminomethyl)-p-chlorohydrocinnamic acid
CH$NAME: gamma-amino-beta-(p-chlorophenyl)butyric acid
CH$NAME: (+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₁₀H₁₂ClNO₂
CH$EXACT_MASS: 213.05566
CH$SMILES: NCC(CC(O)=O)c(c1)ccc(Cl)c1
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$LINK: CHEMSPIDER 2197
CH$LINK: KEGG D00241
CH$LINK: PUBCHEM CID:2284
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022641

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 212.04785
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dr-0950000000-33d21cbb6740c1f1aee1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  103.0551 8.856 88
  139.0320 78.66 780
  151.0319 36.94 366
  183.0220 9.722 96
  195.0203 5.674 56
  195.8170 8.023 80
  197.8098 10.36 103
  212.0479 100.8 999
//