ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00343
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Gabapentin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₇NO₂
CH$EXACT_MASS: 171.12593
CH$SMILES: C1CCC(CC1)(CC(=O)O)CN
CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3328
CH$LINK: COMPTOX DTXSID0020074
CH$LINK: PUBCHEM CID:3446

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 172.13321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0aou-9000000000-f44876af37d1698389cd
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0223 429 14
  41.0381 6749 222
  43.0171 688 23
  43.0537 1389 46
  44.0488 789 26
  45.0330 204 7
  51.0228 255 8
  53.0384 1634 54
  54.9858 181 6
  55.0177 25393 836
  55.0541 14507 477
  57.0333 621 20
  65.0387 2655 87
  67.0543 30356 999
  69.0698 1685 55
  71.0492 652 21
  77.0385 5783 190
  79.0541 2217 73
  80.0490 509 17
  80.0610 692 23
  81.0696 2574 85
  83.0491 181 6
  83.0854 183 6
  91.0542 10270 338
  93.0698 4022 132
  95.0853 9850 324
  109.1016 250 8
  119.0853 289 10
//