ACCESSION: MSBNK-Athens_Univ-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 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 95:5 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
//