MassBank Record: PR100486



 (+-)-Baclofen; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100486
RECORD_TITLE: (+-)-Baclofen; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$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 //

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