ACCESSION: MSBNK-UFZ-WANA0507213166PH
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.628 min

MS$FOCUSED_ION: BASE_PEAK 60.0524
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1195074.5
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$SPLASH: splash10-100d-6900000000-5b549dc2373f42d598a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.42
  67.0544 C5H7+ 1 67.0542 2.42
  69.0702 C5H9+ 1 69.0699 4.56
  72.0447 C3H6NO+ 1 72.0444 4.87
  79.0544 C6H7+ 1 79.0542 2.15
  81.0702 C6H9+ 1 81.0699 4.11
  91.0547 C7H7+ 1 91.0542 4.71
  93.0703 C7H9+ 1 93.0699 4.76
  95.086 C7H11+ 1 95.0855 4.56
  109.1017 C8H13+ 1 109.1012 4.52
  110.097 C7H12N+ 1 110.0964 4.93
  112.1126 C7H14N+ 1 112.1121 4.85
  119.0861 C9H11+ 1 119.0855 4.54
  136.1127 C9H14N+ 1 136.1121 4.22
  137.0967 C9H13O+ 1 137.0961 4.56
  154.1233 C9H16NO+ 1 154.1226 4.57
  155.1073 C9H15O2+ 1 155.1067 4.37
  172.1339 C9H18NO2+ 1 172.1332 4.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0179 67906.1 507
  67.0544 39991.7 298
  69.0702 1878 14
  72.0447 1356.3 10
  79.0544 1877.7 14
  81.0702 4604 34
  91.0547 37080.7 277
  93.0703 34445 257
  95.086 124975 934
  109.1017 59511.3 444
  110.097 9270 69
  112.1126 4964.4 37
  119.0861 80558.4 602
  136.1127 13250.8 99
  137.0967 128794.9 962
  154.1233 133671.3 999
  155.1073 3305.4 24
  172.1339 8116.8 60
//