ACCESSION: MSBNK-UFZ-WANA0507237762PH
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-05mn-9600000000-de4f3a4ea341ce39327f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.21
  65.0388 C5H5+ 1 65.0386 2.72
  67.0544 C5H7+ 1 67.0542 2.19
  69.0337 C4H5O+ 1 69.0335 3.14
  69.0701 C5H9+ 1 69.0699 2.9
  71.0494 C4H7O+ 1 71.0491 3.36
  72.0446 C3H6NO+ 1 72.0444 2.54
  73.0285 C3H5O2+ 1 73.0284 0.75
  77.0388 C6H5+ 1 77.0386 2.96
  79.0546 C6H7+ 1 79.0542 4.66
  80.0499 C5H6N+ 1 80.0495 4.94
  81.0702 C6H9+ 1 81.0699 3.92
  83.0859 C6H11+ 1 83.0855 4.86
  91.0546 C7H7+ 1 91.0542 4.54
  93.0703 C7H9+ 1 93.0699 4.59
  95.0859 C7H11+ 1 95.0855 4.32
  107.0858 C8H11+ 1 107.0855 2.69
  109.1016 C8H13+ 1 109.1012 4.31
  110.0969 C7H12N+ 1 110.0964 4.37
  112.1125 C7H14N+ 1 112.1121 3.83
  119.0861 C9H11+ 1 119.0855 4.41
  126.1283 C8H16N+ 1 126.1277 4.36
  136.1127 C9H14N+ 1 136.1121 4.44
  137.0967 C9H13O+ 1 137.0961 4.45
  154.1233 C9H16NO+ 1 154.1226 4.47
  155.1074 C9H15O2+ 1 155.1067 4.67
  172.1338 C9H18NO2+ 1 172.1332 3.62
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0179 149787.8 471
  65.0388 1093.8 3
  67.0544 115043 361
  69.0337 1783.2 5
  69.0701 7267.1 22
  71.0494 3391.4 10
  72.0446 2577.9 8
  73.0285 2557.7 8
  77.0388 1620.8 5
  79.0546 4678.3 14
  80.0499 1767.8 5
  81.0702 18076.3 56
  83.0859 3936.1 12
  91.0546 93251.3 293
  93.0703 87469.8 275
  95.0859 317561.7 999
  107.0858 2080.2 6
  109.1016 112792.4 354
  110.0969 23326.6 73
  112.1125 8453.8 26
  119.0861 116652.8 366
  126.1283 11225.7 35
  136.1127 27686.4 87
  137.0967 142307.2 447
  154.1233 112571.5 354
  155.1074 2046.7 6
  172.1338 2483.2 7
//