MassBank Record: AU166830



 Pregabalin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU166830
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
DATE: 2016.02.28
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1668

CH$NAME: Pregabalin CH$NAME: (3S)-3-(aminomethyl)-5-methylhexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H17NO2 CH$EXACT_MASS: 159.1259288 CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: CHEBI 64356 CH$LINK: KEGG D02716 CH$LINK: PUBCHEM CID:5486971 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N CH$LINK: CHEMSPIDER 4589156 CH$LINK: COMPTOX DTXSID1045950
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 2.938 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 286.1446 MS$FOCUSED_ION: PRECURSOR_M/Z 182.1151 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-001i-0900000000-66b703177fce7b2276a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 182.1183 C8H17NNaO2+ 1 182.1151 17.11 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 182.1183 1296 999 //

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