MassBank Record: MSBNK-Waters-WA001914

Gabapentin; LC-ESI-Q; MS; POS; 15 V

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ACCESSION: MSBNK-Waters-WA001914
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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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

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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 15 V

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

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PK$SPLASH: splash10-00di-0900000000-29f615b1a6f2e62e3b50
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  154 47 47
  155 8 8
  172 999 999
  173 102 102
  174 8 8
  194 8 8
//