ACCESSION: MSBNK-Keio_Univ-KO008870
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/179; [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 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 214/179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0f6x-0900000000-326ef16d6209a119d0c6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  86.8 27.01 61
  87.8 7.54 17
  88.8 14.54 33
  90.1 6.08 14
  95.2 3.76 8
  113.1 1.92 4
  115.1 42.20 95
  132.9 3.69 8
  135.1 16.21 36
  143.1 62.30 140
  144.1 445.39 999
  145.1 12.30 28
  149.1 5.38 12
  151.0 263.52 591
  152.0 2.69 6
  159.1 3.46 8
  161.0 5.62 13
  178.7 6.16 14
  180.0 76.92 173
//