ACCESSION: MSBNK-UFZ-WANA0507155BE0PH
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udr-3900000000-0e9d096d982ce98c7b31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.9
  67.0542 C5H7+ 1 67.0542 -0.54
  79.0543 C6H7+ 1 79.0542 1.52
  81.07 C6H9+ 1 81.0699 1.61
  91.0544 C7H7+ 1 91.0542 1.88
  93.07 C7H9+ 1 93.0699 1.82
  95.0857 C7H11+ 1 95.0855 1.67
  109.1014 C8H13+ 1 109.1012 1.81
  110.0966 C7H12N+ 1 110.0964 1.68
  112.1123 C7H14N+ 1 112.1121 2.05
  113.096 C7H13O+ 1 113.0961 -0.88
  119.0857 C9H11+ 1 119.0855 1.66
  126.1279 C8H16N+ 1 126.1277 1.5
  136.1124 C9H14N+ 1 136.1121 2.4
  137.0963 C9H13O+ 1 137.0961 1.75
  154.1229 C9H16NO+ 1 154.1226 1.79
  155.1068 C9H15O2+ 1 155.1067 1.21
  172.1335 C9H18NO2+ 1 172.1332 1.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0177 173194.7 190
  67.0542 93133.8 102
  79.0543 3934 4
  81.07 10944.1 12
  91.0544 83428.7 91
  93.07 94506.8 104
  95.0857 311396.5 342
  109.1014 177133.6 195
  110.0966 27759.4 30
  112.1123 12223.7 13
  113.096 2127 2
  119.0857 300784.1 331
  126.1279 25988.6 28
  136.1124 42441.4 46
  137.0963 607475.4 668
  154.1229 907402.4 999
  155.1068 30365.7 33
  172.1335 130192.8 143
//