MassBank Record: AU166807



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

ACCESSION: AU166807
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.495 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 160.1327 MS$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: splash10-01ox-0900000000-fa591a0b8d8fef621f8c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.1117 C8H14N+ 1 124.1121 -3.03 125.0958 C8H13O+ 1 125.0961 -2.24 125.1153 C7[13]CH14N+ 1 125.116 -5.26 126.0986 C7[13]CH13O+ 1 126.1 -10.74 142.1222 C8H16NO+ 1 142.1226 -3 143.106 C8H15O2+ 1 143.1067 -4.88 143.1255 C7[13]CH16NO+ 1 143.1265 -7.43 144.1101 C7[13]CH15O2+ 1 144.1106 -3.06 160.1328 C8H18NO2+ 1 160.1332 -2.4 161.1358 C7[13]CH18NO2+ 1 161.1371 -7.82 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 124.1117 8132 66 125.0958 7132 58 125.1153 1116 9 126.0986 804 6 142.1222 121276 999 143.106 27912 229 143.1255 9156 75 144.1101 2348 19 160.1328 108836 896 161.1358 9884 81 //

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