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MassBank Record: WA001911

Gabapentin; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA001911
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Gabapentin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H17NO2
CH$EXACT_MASS: 171.12593
CH$SMILES: NCC(C1)(CCCC1)CC(O)=O
CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
CH$LINK: CAS 60142-96-3
CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020074

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 6.300 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0005-9800000000-e7555072cd9bfc21622d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  79 51 51
  81 137 137
  83 24 24
  91 635 635
  93 333 333
  95 999 999
  96 59 59
  107 12 12
  108 12 12
  109 274 274
  110 86 86
  112 16 16
  117 20 20
  119 290 290
  126 27 27
  136 67 67
  137 447 447
  138 39 39
  154 411 411
  155 63 63
  172 278 278
  173 24 24
  190 12 12
  194 12 12
  216 8 8
//

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