ACCESSION: MSBNK-Waters-WA000440
RECORD_TITLE: Vigabatrin; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-03dj-6900000000-76d8fd9685b3cf41e0e8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77 24 24
  79 12 12
  82 345 345
  87 16 16
  89 302 302
  94 27 27
  95 948 948
  97 43 43
  106 16 16
  107 31 31
  108 51 51
  112 709 709
  113 999 999
  114 31 31
  116 12 12
  121 82 82
  127 12 12
  130 392 392
  133 12 12
  135 16 16
  137 16 16
  138 12 12
//