ACCESSION: MSBNK-UFZ-WANA050725AF82PH
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05mn-9300000000-81636f30de15673dc2ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -3.19
  65.0385 C5H5+ 1 65.0386 -1.85
  67.0541 C5H7+ 1 67.0542 -1.22
  69.0336 C4H5O+ 1 69.0335 1.04
  69.0698 C5H9+ 1 69.0699 -1.19
  71.0491 C4H7O+ 1 71.0491 -0.3
  72.0443 C3H6NO+ 1 72.0444 -1.16
  73.0285 C3H5O2+ 1 73.0284 1.69
  77.0386 C6H5+ 1 77.0386 -0.31
  79.0542 C6H7+ 1 79.0542 0.03
  80.0496 C5H6N+ 1 80.0495 1.23
  81.0699 C6H9+ 1 81.0699 0.63
  83.0856 C6H11+ 1 83.0855 1.09
  91.0544 C7H7+ 1 91.0542 1.44
  93.07 C7H9+ 1 93.0699 1.39
  95.0856 C7H11+ 1 95.0855 1.11
  107.0856 C8H11+ 1 107.0855 0.49
  109.1013 C8H13+ 1 109.1012 1.24
  110.0966 C7H12N+ 1 110.0964 1.19
  112.1122 C7H14N+ 1 112.1121 0.97
  119.0857 C9H11+ 1 119.0855 1.27
  126.1279 C8H16N+ 1 126.1277 1.46
  136.1123 C9H14N+ 1 136.1121 1.53
  137.0963 C9H13O+ 1 137.0961 1.45
  154.1228 C9H16NO+ 1 154.1226 1.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0177 203388.1 426
  65.0385 2795.5 5
  67.0541 210246.9 441
  69.0336 1846.2 3
  69.0698 15802.8 33
  71.0491 5951.6 12
  72.0443 2778.4 5
  73.0285 3099.9 6
  77.0386 5356.3 11
  79.0542 7970 16
  80.0496 4761.3 9
  81.0699 35207.2 73
  83.0856 7139.1 14
  91.0544 153663.2 322
  93.07 130589.8 273
  95.0856 476192.9 999
  107.0856 3732.8 7
  109.1013 119584.8 250
  110.0966 29137.2 61
  112.1122 7323.2 15
  119.0857 98992 207
  126.1279 10881 22
  136.1123 30666.8 64
  137.0963 87565.7 183
  154.1228 57815.4 121
//