ACCESSION: MSBNK-Waters-WA002344
RECORD_TITLE: Barbital; LC-ESI-Q; MS; NEG; 30 V, 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Barbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₂N₂O₃
CH$EXACT_MASS: 184.08479
CH$SMILES: CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 57-44-3
CH$LINK: INCHIKEY FTOAOBMCPZCFFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022643

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.000 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 30 V, 60 V

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

PK$SPLASH: splash10-001i-1900000000-e703e169ecd8695fff40
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79 39 39
  85 71 71
  91 90 90
  95 12 12
  96 16 16
  98 20 20
  100 24 24
  109 27 27
  111 20 20
  113 12 12
  117 47 47
  121 16 16
  140 321 321
  141 27 27
  146 16 16
  155 94 94
  156 12 12
  163 12 12
  183 999 999
  184 90 90
  191 20 20
//