MassBank Record: AU166802

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Pregabalin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU166802
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 3.917 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$FOCUSED_ION: BASE_PEAK 316.1559 MS$FOCUSED_ION: PRECURSOR_M/Z 160.1332 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0006-0900000000-3d95bb5278c7866658a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.1126 C8H14N+ 1 124.1121 3.88 125.0965 C8H13O+ 1 125.0961 3.1 142.1226 C8H16NO+ 1 142.1226 -0.25 143.1084 C8H15O2+ 1 143.1067 12.26 143.1269 C7[13]CH16NO+ 1 143.1265 2.14 160.1327 C8H18NO2+ 1 160.1332 -2.94 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 124.1126 3228 450 125.0965 1652 230 142.1226 7152 999 143.1084 548 76 143.1269 572 79 160.1327 576 80 //