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MassBank Record: WA002345

Barbital; LC-ESI-Q; MS; NEG; 15 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002345
RECORD_TITLE: Barbital; LC-ESI-Q; MS; NEG; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Barbital
CH$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 15 V

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

PK$SPLASH: splash10-001i-0900000000-d23e5d37bda4045fcfcb
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81 12 12
  88 16 16
  92 27 27
  97 12 12
  113 20 20
  117 20 20
  119 24 24
  155 63 63
  156 12 12
  183 999 999
  184 137 137
  189 27 27
//

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