ACCESSION: MSBNK-UFZ-WANA050711C9CFPH
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Gabapentin
CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NO₂
CH$EXACT_MASS: 171.125928784
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.817 min

MS$FOCUSED_ION: BASE_PEAK 172.134
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25571354
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 3.11.2

PK$SPLASH: splash10-0uk9-0900000000-89f1fd572bcabbe1b4e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -3.17
  67.0542 C5H7+ 1 67.0542 -0.77
  91.0543 C7H7+ 1 91.0542 1.29
  93.07 C7H9+ 1 93.0699 1.49
  95.0857 C7H11+ 1 95.0855 1.35
  109.1013 C8H13+ 1 109.1012 1.39
  110.0966 C7H12N+ 1 110.0964 1.68
  119.0857 C9H11+ 1 119.0855 1.4
  126.1278 C8H16N+ 1 126.1277 0.77
  136.1123 C9H14N+ 1 136.1121 1.72
  137.0963 C9H13O+ 1 137.0961 1.41
  154.1229 C9H16NO+ 1 154.1226 1.49
  155.1068 C9H15O2+ 1 155.1067 0.62
  172.1334 C9H18NO2+ 1 172.1332 1.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0177 126817.1 35
  67.0542 40841.3 11
  91.0543 52332.4 14
  93.07 52854.7 14
  95.0857 187002 51
  109.1013 100086.3 27
  110.0966 6107.5 1
  119.0857 293142.7 80
  126.1278 9538.1 2
  136.1123 15708.2 4
  137.0963 831215.6 229
  154.1229 3616902.5 999
  155.1068 174925.1 48
  172.1334 2694306.5 744
//