MassBank Record: KO008870

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(+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/179; [M+H]+

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

ACCESSION: 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: COMPTOX DTXSID5022641
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N
CH$LINK: KEGG C06841
CH$LINK: PUBCHEM 9059

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 27.010000228881836 61.0
  87.8 7.539999961853027 17.0
  88.8 14.539999961853027 33.0
  90.1 6.079999923706055 14.0
  95.2 3.759999990463257 8.0
  113.1 1.9199999570846558 4.0
  115.1 42.20000076293945 95.0
  132.9 3.690000057220459 8.0
  135.1 16.209999084472656 36.0
  143.1 62.29999923706055 140.0
  144.1 445.3900146484375 999.0
  145.1 12.300000190734863 28.0
  149.1 5.380000114440918 12.0
  151.0 263.5199890136719 591.0
  152.0 2.690000057220459 6.0
  159.1 3.4600000381469727 8.0
  161.0 5.619999885559082 13.0
  178.7 6.159999847412109 14.0
  180.0 76.91999816894531 173.0
//