MassBank Record: KO008871

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(+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/158; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO008871
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/158; [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$FOCUSED_ION: PRECURSOR_M/Z 214/158 MS$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 //