ACCESSION: MSBNK-Waters-WA002343
RECORD_TITLE: Barbital; LC-ESI-Q; MS; NEG; 75 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 75 V

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

PK$SPLASH: splash10-001i-2900000000-5966d1f8e02be73d21f7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  79 321 321
  81 24 24
  84 94 94
  85 43 43
  87 16 16
  93 74 74
  95 27 27
  96 24 24
  97 24 24
  100 313 313
  101 12 12
  102 27 27
  109 149 149
  111 168 168
  113 43 43
  117 94 94
  119 39 39
  121 12 12
  123 20 20
  128 16 16
  133 12 12
  136 12 12
  140 325 325
  141 20 20
  146 20 20
  147 24 24
  149 24 24
  153 12 12
  155 20 20
  156 16 16
  159 12 12
  167 20 20
  178 12 12
  183 999 999
  184 102 102
  185 27 27
  186 12 12
  189 55 55
  191 20 20
  194 12 12
//