MassBank Record: TUE00342



 Gabapentin; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00342
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$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$SPLASH: splash10-0pvs-9800000000-ba043efa192e3c526cab PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 41.0377 259 7 43.0537 398 11 55.0177 34647 999 55.0535 987 28 57.0337 241 7 67.0543 12781 369 69.0697 670 19 73.0282 294 8 77.0384 309 9 79.0543 539 16 80.0491 222 6 81.0697 1457 42 83.0844 240 7 91.0540 8543 246 93.0699 7544 218 95.0488 423 12 95.0853 23607 681 98.9750 721 21 109.0640 241 7 109.1009 11064 319 110.0962 2286 66 112.1118 635 18 117.0698 223 6 119.0854 14416 416 126.1275 1613 47 136.1118 3435 99 137.0960 27815 802 154.1226 25857 746 155.1063 694 20 172.1331 1733 50 //