MassBank Record: KO008871



 (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/158; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008871
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS3; m/z: 214/158; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)