MassBank Record: UF411402



 Gabapentin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411402
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 80; 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 80 (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: splash10-0005-9800000000-aa9f205e389c72aead8d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.07 C6H9+ 1 81.0699 1.19 91.0543 C7H7+ 1 91.0542 1.13 93.07 C7H9+ 1 93.0699 0.96 95.0856 C7H11+ 1 95.0855 0.56 109.1013 C8H13+ 1 109.1012 0.68 110.0965 C7H12N+ 1 110.0964 0.33 112.1122 C7H14N+ 1 112.1121 1.36 119.0856 C9H11+ 1 119.0855 0.83 126.1278 C8H16N+ 1 126.1277 0.32 136.1122 C9H14N+ 1 136.1121 0.77 137.0962 C9H13O+ 1 137.0961 1.11 154.1228 C9H16NO+ 1 154.1226 1.09 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 81.07 9176.8 55 91.0543 62135.7 379 93.07 43199 263 95.0856 163717.6 999 109.1013 57278.5 349 110.0965 13319.9 81 112.1122 5454.1 33 119.0856 62733.4 382 126.1278 7217.6 44 136.1122 15614.6 95 137.0962 53281.8 325 154.1228 50612.3 308 //