MassBank Record: KO002453



 (+-)-Baclofen; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002453
RECORD_TITLE: (+-)-Baclofen; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute 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$LINK: PUBCHEM SID:9059 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5022641
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 214 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-1590000000-8a64733764308ba98f9a PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 50.200 143564.5 8 63.800 128713.0 7 67.900 287129.0 15 78.000 648515.5 35 80.800 49505.0 3 81.100 54455.5 3 82.300 564357.0 30 84.700 14851.5 1 92.000 34653.5 2 92.200 19802.0 1 96.500 173267.5 9 96.900 29703.0 2 98.700 14851.5 1 105.800 39604.0 2 110.500 143564.5 8 110.700 19802.0 1 113.100 336634.0 18 114.400 44554.5 2 118.000 24752.5 1 121.200 34653.5 2 122.300 108911.0 6 123.300 39604.0 2 124.300 386139.0 21 131.700 64356.5 3 137.100 212871.5 11 141.400 34653.5 2 143.700 14851.5 1 149.100 34653.5 2 149.800 84158.5 4 151.000 113861.5 6 153.800 74257.5 4 158.000 29703.0 2 164.200 193069.5 10 165.300 133663.5 7 168.200 29703.0 2 177.500 49505.0 3 179.100 366337.0 20 182.000 306931.0 16 182.500 19802.0 1 196.100 816832.5 44 197.300 7103967.5 378 214.200 18752494.0 999 215.300 193069.5 10 //

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