MassBank Record: AU167806

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Gabapentin; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU167806
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1678

CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H17NO2 CH$EXACT_MASS: 171.1259288 CH$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$LINK: CHEMSPIDER 3328 CH$LINK: COMPTOX DTXSID0020074
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.0-25.5 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 3.713 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 268.1546 MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udr-1900000000-89656af4dd36741a1d25 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0175 C3H3O+ 1 55.0178 -5.92 67.0538 C5H7+ 1 67.0542 -6.14 69.0699 C5H9+ 1 69.0699 0.4 81.0702 C6H9+ 1 81.0699 4.07 91.0539 C7H7+ 1 91.0542 -3.7 93.0696 C7H9+ 1 93.0699 -3.33 95.086 C7H11+ 1 95.0855 4.93 109.101 C8H13+ 1 109.1012 -1.32 119.0849 C9H11+ 1 119.0855 -5.09 120.0883 C8[13]CH11+ 1 120.0894 -9.75 126.127 C8H16N+ 1 126.1277 -5.49 136.1116 C9H14N+ 1 136.1121 -3.53 137.0956 C9H13O+ 1 137.0961 -3.47 138.0985 C8[13]CH13O+ 1 138.1 -10.64 154.1221 C9H16NO+ 1 154.1226 -3.47 155.1053 C9H15O2+ 1 155.1067 -8.98 155.1247 C8[13]CH16NO+ 1 155.1265 -12.14 156.1284 C7[13]C2H16NO+ 1 156.1299 -9.45 172.1326 C9H18NO2+ 1 172.1332 -3.62 173.1358 C8[13]CH18NO2+ 1 173.1371 -7.78 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 55.0175 16520 175 67.0538 7148 75 69.0699 784 8 81.0702 504 5 91.0539 1060 11 93.0696 1584 16 95.086 4144 43 109.101 2200 23 119.0849 11584 122 120.0883 1176 12 126.127 1404 14 136.1116 4384 46 137.0956 60652 643 138.0985 5124 54 154.1221 94100 999 155.1053 3760 39 155.1247 7964 84 156.1284 644 6 172.1326 32960 349 173.1358 2616 27 //