MassBank Record: MSBNK-Athens_Univ-AU166811
ACCESSION: MSBNK-Athens_Univ-AU166811
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.481 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 160.1325
MS$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: splash10-014i-0900000000-0b566838072d3fa9df2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0569 C8H7N+ 1 117.0573 -3.41
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
117.0569 488 999
//