MassBank Record: UF411401



 Gabapentin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411401
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4114

CH$NAME: Gabapentin CH$NAME: 2-[1-(Aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H17NO2 CH$EXACT_MASS: 171.1259 CH$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 360-70-3 CH$LINK: CHEBI 42797 CH$LINK: KEGG D00332 CH$LINK: PUBCHEM CID:3446 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3328
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.872 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0udi-1900000000-8304d09827a02dd8f392 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.07 C6H9+ 1 81.0699 1.56 91.0543 C7H7+ 1 91.0542 1.13 93.07 C7H9+ 1 93.0699 0.88 95.0856 C7H11+ 1 95.0855 0.4 109.1013 C8H13+ 1 109.1012 0.68 110.0964 C7H12N+ 1 110.0964 0.19 112.1121 C7H14N+ 1 112.1121 0.2 119.0856 C9H11+ 1 119.0855 0.64 126.1279 C8H16N+ 1 126.1277 0.99 136.1122 C9H14N+ 1 136.1121 1.11 137.0962 C9H13O+ 1 137.0961 1.11 154.1228 C9H16NO+ 1 154.1226 0.8 155.1068 C9H15O2+ 1 155.1067 1.18 172.1334 C9H18NO2+ 1 172.1332 1.08 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 81.07 3179.4 8 91.0543 27412.6 73 93.07 24275.5 64 95.0856 74479.8 198 109.1013 51096.5 136 110.0964 6593.7 17 112.1121 4101.2 10 119.0856 100769.3 268 126.1279 8264.2 22 136.1122 10828.8 28 137.0962 172819.9 460 154.1228 374690.7 999 155.1068 12217.8 32 172.1334 70973.7 189 //