MassBank Record: KO008869



 (+-)-Baclofen; LC-ESI-IT; MS2; m/z: 214; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008869
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS2; m/z: 214; [M+H]+
DATE: 2011.05.10 (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

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 MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 214 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0002-0900000000-d1da4625d180fe0af521 PK$ANNOTATION: m/z struct. num formula mass 197.0 1 1 C10H10ClO2 197.03693 196.1 1 1 C10H11ClNO 196.05292 179.0 1 1 C10H8ClO 179.02637 151.0 1 1 C9H8Cl 151.03145 PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 67.1 24.87 1 69.2 176.70 1 71.3 60.55 1 72.2 262.76 2 77.2 1364.15 10 79.1 31.30 1 81.1 37.95 1 83.1 123.50 1 84.2 72.30 1 85.1 87.01 1 86.2 85.93 1 88.2 35.30 1 90.2 81.98 1 92.0 30.33 1 93.2 217.03 2 95.1 632.37 5 96.0 3.76 1 97.1 242.65 2 98.2 93.31 1 99.2 97.53 1 101.1 23.89 1 102.0 111.41 1 103.1 66.06 1 104.9 19.08 1 110.2 35.41 1 111.1 172.99 1 112.1 101.36 1 114.1 85.66 1 115.1 297.20 2 116.0 244.36 2 118.1 23.27 1 119.1 26.22 1 119.8 96.20 1 120.9 20.14 1 123.1 54.38 1 125.1 412.53 3 126.0 2.19 1 127.2 97.34 1 129.1 147.50 1 130.0 87.36 1 131.1 105.74 1 133.0 114.86 1 134.0 33.19 1 135.2 318.87 2 136.1 33.46 1 137.1 104.88 1 139.2 142.88 1 140.1 152.82 1 141.0 19468.80 140 142.1 66.38 1 143.1 1221.81 9 144.1 1382.01 10 149.1 53.55 1 150.2 41.82 1 151.0 28630.56 206 152.1 59.63 1 153.0 181.21 1 154.0 3298.75 24 155.0 899.88 6 156.1 19.06 1 157.2 547.64 4 158.0 56346.00 405 158.9 159.26 1 160.1 80.44 1 161.4 86.20 1 163.0 247.00 2 165.1 38.03 1 166.1 79.96 1 167.1 248.03 2 168.3 290.54 2 169.1 13.19 1 171.1 897.68 6 172.1 61.79 1 175.9 67.09 1 177.1 113.61 1 178.1 1559.92 11 179.0 36618.02 263 180.1 7.11 1 181.1 98.66 1 182.0 148.66 1 183.2 2.03 1 185.1 386.21 3 186.2 121.50 1 187.2 262.83 2 187.9 27.60 1 193.2 3.22 1 194.1 5.92 1 195.2 675.03 5 196.1 86528.37 622 197.0 138897.77 999 198.0 271.20 2 199.0 272.73 2 200.2 15.25 1 201.0 9.65 1 201.9 31.54 1 203.1 137.13 1 209.3 88.87 1 214.1 377.26 3 215.0 648.74 5 216.1 169.45 1 217.4 18.00 1 218.1 15.60 1 219.6 19.14 1 221.0 76.45 1 223.6 25.87 1 225.3 30.62 1 226.9 26.08 1 227.8 68.95 1 229.0 17.87 1 230.9 34.11 1 232.0 12.65 1 232.7 10.16 1 235.9 25.68 1 237.1 29.41 1 258.9 77.42 1 //

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