MassBank Record: TUE00342

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Gabapentin; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+

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

ACCESSION: TUE00342
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$SPLASH: splash10-0pvs-9800000000-ba043efa192e3c526cab
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.0377 259 7
  43.0537 398 11
  55.0177 34647 999
  55.0535 987 28
  57.0337 241 7
  67.0543 12781 369
  69.0697 670 19
  73.0282 294 8
  77.0384 309 9
  79.0543 539 16
  80.0491 222 6
  81.0697 1457 42
  83.0844 240 7
  91.0540 8543 246
  93.0699 7544 218
  95.0488 423 12
  95.0853 23607 681
  98.9750 721 21
  109.0640 241 7
  109.1009 11064 319
  110.0962 2286 66
  112.1118 635 18
  117.0698 223 6
  119.0854 14416 416
  126.1275 1613 47
  136.1118 3435 99
  137.0960 27815 802
  154.1226 25857 746
  155.1063 694 20
  172.1331 1733 50
//