ACCESSION: MSBNK-Athens_Univ-AU166801
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 3.941 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$FOCUSED_ION: BASE_PEAK 160.1336
MS$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$SPLASH: splash10-01ox-0900000000-fb081cde39dde2ce89f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.112 C8H14N+ 1 124.1121 -0.43
  125.0964 C8H13O+ 1 125.0961 2.43
  142.1228 C8H16NO+ 1 142.1226 1.19
  143.1067 C8H15O2+ 1 143.1067 0.33
  143.1258 C7[13]CH16NO+ 1 143.1265 -5.1
  144.11 C7[13]CH15O2+ 1 144.1106 -3.98
  160.1335 C8H18NO2+ 1 160.1332 1.73
  161.1364 C7[13]CH18NO2+ 1 161.1371 -4.31
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  124.112 3400 78
  125.0964 3536 81
  142.1228 43476 999
  143.1067 9380 215
  143.1258 3780 86
  144.11 1040 23
  160.1335 35284 810
  161.1364 2680 61
//