ACCESSION: MSBNK-UFZ-UF411401
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4114

CH$NAME: Gabapentin
CH$NAME: 2-[1-(Aminomethyl)cyclohexyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NO₂
CH$EXACT_MASS: 171.1259
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.872 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0udi-1900000000-8304d09827a02dd8f392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.07 C6H9+ 1 81.0699 1.56
  91.0543 C7H7+ 1 91.0542 1.13
  93.07 C7H9+ 1 93.0699 0.88
  95.0856 C7H11+ 1 95.0855 0.4
  109.1013 C8H13+ 1 109.1012 0.68
  110.0964 C7H12N+ 1 110.0964 0.19
  112.1121 C7H14N+ 1 112.1121 0.2
  119.0856 C9H11+ 1 119.0855 0.64
  126.1279 C8H16N+ 1 126.1277 0.99
  136.1122 C9H14N+ 1 136.1121 1.11
  137.0962 C9H13O+ 1 137.0961 1.11
  154.1228 C9H16NO+ 1 154.1226 0.8
  155.1068 C9H15O2+ 1 155.1067 1.18
  172.1334 C9H18NO2+ 1 172.1332 1.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  81.07 3179.4 8
  91.0543 27412.6 73
  93.07 24275.5 64
  95.0856 74479.8 198
  109.1013 51096.5 136
  110.0964 6593.7 17
  112.1121 4101.2 10
  119.0856 100769.3 268
  126.1279 8264.2 22
  136.1122 10828.8 28
  137.0962 172819.9 460
  154.1228 374690.7 999
  155.1068 12217.8 32
  172.1334 70973.7 189
//