ACCESSION: MSBNK-Keio_Univ-KO008873
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/141; [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$FOCUSED_ION: PRECURSOR_M/Z 214/141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004j-9000000000-fe16a36eb5adfa165bb0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.3 11.46 22
  55.2 1.08 2
  77.1 527.72 999
  81.2 3.31 6
  95.1 432.62 819
  96.1 2.08 4
  113.1 1.77 3
  142.0 2.23 4
  149.1 35.05 66
  159.1 7.62 14
  224.9 0.85 2
//