MassBank Record: PS001702

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Baclon, Kemstro, (+-)-Baclofen, beta-(Aminomethyl)-p-chlorohydrocinnamic acid, Lioresal, (+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid, gamma-amino-beta-(p-chlorophenyl)butyric acid, Gabalon; LC-ESI-QQ; MS2

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

ACCESSION: PS001702
RECORD_TITLE: Baclon, Kemstro, (+-)-Baclofen, beta-(Aminomethyl)-p-chlorohydrocinnamic acid, Lioresal, (+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid, gamma-amino-beta-(p-chlorophenyl)butyric acid, Gabalon; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, B5399.
COMMENT: PRIMe compound in-house ID 17
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Baclon
CH$NAME: Kemstro
CH$NAME: (+-)-Baclofen
CH$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$LINK: KEGG D00241
CH$LINK: PUBCHEM CID:2284
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022641

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 214.22

PK$SPLASH: splash10-0f6t-0910000000-ccb9c54b3ecfadae2254
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  144.0 2153.0 37
  150.0 5091.0 88
  151.0 57734.0 999
  154.0 1820.0 31
  178.0 5318.0 92
  179.0 13787.0 239
  195.0 2994.0 52
  196.0 32174.0 557
  197.0 26198.0 453
  213.0 4734.0 82
  214.0 23705.0 410
//