ACCESSION: MSBNK-Waters-WA001909
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-00bd-9400000000-4f8c5ac7dedc22a56a30
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  77 858 858
  79 498 498
  80 86 86
  81 223 223
  82 35 35
  83 27 27
  91 999 999
  93 309 309
  95 733 733
  96 39 39
  105 8 8
  109 118 118
  110 43 43
  112 8 8
  115 12 12
  117 24 24
  118 12 12
  119 129 129
  126 35 35
  136 12 12
  137 212 212
  138 8 8
  154 337 337
  155 47 47
  172 878 878
  173 94 94
  190 86 86
  191 8 8
  194 24 24
  208 12 12
  210 8 8
  226 20 20
//