MassBank Record: TUE00343



 Gabapentin; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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

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
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 //