ACCESSION: MSBNK-Athens_Univ-AU167802
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1678

CH$NAME: Gabapentin
CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NO₂
CH$EXACT_MASS: 171.1259288
CH$SMILES: NCC1(CC(O)=O)CCCCC1
CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
CH$LINK: CAS 60142-96-3
CH$LINK: CHEBI 42797
CH$LINK: KEGG D00332
CH$LINK: PUBCHEM CID:3446
CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3328
CH$LINK: COMPTOX DTXSID0020074

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 3.7 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$FOCUSED_ION: BASE_PEAK 172.1322
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udr-0900000000-258d4493623d0ab7b415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.085 C9H11+ 1 119.0855 -4.46
  120.0875 C4H12N2O2+ 1 120.0893 -15.5
  126.1263 C8H16N+ 1 126.1277 -11.31
  136.111 C9H14N+ 1 136.1121 -7.74
  137.0956 C9H13O+ 1 137.0961 -3.24
  138.0993 C4H14N2O3+ 1 138.0999 -4.37
  154.1216 C9H16NO+ 1 154.1226 -6.49
  155.1055 C9H15O2+ 1 155.1067 -7.62
  155.1249 C4H17N3O3+ 1 155.1264 -9.93
  156.1256 C8H16N2O+ 1 156.1257 -0.75
  172.1323 C9H18NO2+ 1 172.1332 -5.48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.085 4480 134
  120.0875 444 13
  126.1263 888 26
  136.111 2340 70
  137.0956 26584 799
  138.0993 1920 57
  154.1216 33224 999
  155.1055 1284 38
  155.1249 2880 86
  156.1256 308 9
  172.1323 6112 183
//