ACCESSION: MSBNK-Waters-WA000442
RECORD_TITLE: Vigabatrin; 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

CH$NAME: Vigabatrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₁NO₂
CH$EXACT_MASS: 129.07898
CH$SMILES: C=CC(N)CCC(O)=O
CH$IUPAC: InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
CH$LINK: CAS 60643-86-9
CH$LINK: INCHIKEY PJDFLNIOAUIZSL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4041153

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 2.420 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

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

PK$SPLASH: splash10-01q9-0900000000-75aa1f0e9c6dac27f7d4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  113 588 588
  114 24 24
  130 999 999
  131 55 55
//