MassBank Record: KO008873

Home Search Record Index Data Privacy Imprint


(+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/141; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: KO008873
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/141; [M+H]+
DATE: 2011.12.05 (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 //