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MassBank Record: TUE00341

Gabapentin; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TUE00341
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Gabapentin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H17NO2
CH$EXACT_MASS: 171.12593
CH$SMILES: C1CCC(CC1)(CC(=O)O)CN
CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3328
CH$LINK: COMPTOX DTXSID0020074
CH$LINK: PUBCHEM CID:3446

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 172.13321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0uk9-0900000000-9e92acbd730e00943058
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0177 4618 58
  67.0541 1893 24
  91.0540 1308 17
  93.0697 1393 18
  95.0853 5157 65
  98.9752 637 8
  109.1010 2683 34
  119.0856 5151 65
  136.1115 437 6
  137.0960 23699 299
  154.1227 79055 999
  155.1064 4173 53
  172.1332 62412 789
//

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