ACCESSION: MSBNK-UFZ-UF411402
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0005-9800000000-aa9f205e389c72aead8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.07 C6H9+ 1 81.0699 1.19
  91.0543 C7H7+ 1 91.0542 1.13
  93.07 C7H9+ 1 93.0699 0.96
  95.0856 C7H11+ 1 95.0855 0.56
  109.1013 C8H13+ 1 109.1012 0.68
  110.0965 C7H12N+ 1 110.0964 0.33
  112.1122 C7H14N+ 1 112.1121 1.36
  119.0856 C9H11+ 1 119.0855 0.83
  126.1278 C8H16N+ 1 126.1277 0.32
  136.1122 C9H14N+ 1 136.1121 0.77
  137.0962 C9H13O+ 1 137.0961 1.11
  154.1228 C9H16NO+ 1 154.1226 1.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.07 9176.8 55
  91.0543 62135.7 379
  93.07 43199 263
  95.0856 163717.6 999
  109.1013 57278.5 349
  110.0965 13319.9 81
  112.1122 5454.1 33
  119.0856 62733.4 382
  126.1278 7217.6 44
  136.1122 15614.6 95
  137.0962 53281.8 325
  154.1228 50612.3 308
//