ACCESSION: MSBNK-UFZ-WANA050713D9F1PH
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0udi-1900000000-287febbdb0b6560679bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -3.31
  67.0541 C5H7+ 1 67.0542 -1.22
  79.0546 C6H7+ 1 79.0542 4.7
  81.07 C6H9+ 1 81.0699 1.05
  91.0544 C7H7+ 1 91.0542 1.37
  93.07 C7H9+ 1 93.0699 1.33
  95.0856 C7H11+ 1 95.0855 1.27
  109.1013 C8H13+ 1 109.1012 1.18
  110.0966 C7H12N+ 1 110.0964 1.61
  112.1121 C7H14N+ 1 112.1121 0.49
  119.0857 C9H11+ 1 119.0855 1.27
  126.1279 C8H16N+ 1 126.1277 1.08
  136.1123 C9H14N+ 1 136.1121 1.83
  137.0963 C9H13O+ 1 137.0961 1.41
  154.1229 C9H16NO+ 1 154.1226 1.39
  155.1067 C9H15O2+ 1 155.1067 0.43
  172.1334 C9H18NO2+ 1 172.1332 1.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0177 180842.6 80
  67.0541 85063.6 37
  79.0546 3104.3 1
  81.07 5024.5 2
  91.0544 75143 33
  93.07 92393.3 40
  95.0856 294408.9 130
  109.1013 172893.8 76
  110.0966 18308 8
  112.1121 11388.1 5
  119.0857 404743.4 179
  126.1279 21372.6 9
  136.1123 36430.6 16
  137.0963 955737.8 423
  154.1229 2254997 999
  155.1067 89602.2 39
  172.1334 699697.9 309
//