ACCESSION: MSBNK-Keio_Univ-KO008871
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/158; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B013
COMMENT: [MS2] KO008869

CH$NAME: Baclofen
CH$NAME: (+-)-Baclofen
CH$COMPOUND_CLASS: N/A
CH$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: KEGG C06841
CH$LINK: PUBCHEM 9059
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022641

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.45

MS$FOCUSED_ION: PRECURSOR_M/Z 214/158
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0900000000-d7ebcf9fc66ca68c1396
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.2 3.00 1
  69.2 5.38 1
  77.2 82.15 13
  78.2 5.08 1
  95.1 62.23 10
  99.0 3.69 1
  129.1 2.08 1
  140.1 19.15 3
  141.0 6324.80 999
  142.0 573.13 91
  149.1 2.23 1
  156.6 18.16 3
  157.9 81.00 13
  159.0 211.15 33
  174.9 3.85 1
  175.9 5.23 1
  186.1 1.38 1
  192.6 2.85 1
  196.5 2.23 1
  235.1 4.69 1
  241.0 3.85 1
//