MassBank Record: TUE00341



 Gabapentin; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00341
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: 10.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V AC$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$SPLASH: splash10-0uk9-0900000000-9e92acbd730e00943058 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 55.0177 4618 58 67.0541 1893 24 91.0540 1308 17 93.0697 1393 18 95.0853 5157 65 98.9752 637 8 109.1010 2683 34 119.0856 5151 65 136.1115 437 6 137.0960 23699 299 154.1227 79055 999 155.1064 4173 53 172.1332 62412 789 //