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MassBank Record: WA002342

Barbital; LC-ESI-Q; MS; NEG; 90 V

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

ACCESSION: WA002342
RECORD_TITLE: Barbital; LC-ESI-Q; MS; NEG; 90 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 90 V

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

PK$SPLASH: splash10-0f89-2900000000-6e6a733c83a1b690866d
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  79 329 329
  84 121 121
  85 27 27
  89 12 12
  93 94 94
  95 24 24
  96 47 47
  98 24 24
  100 592 592
  101 31 31
  107 16 16
  109 63 63
  111 200 200
  113 24 24
  115 27 27
  117 165 165
  118 24 24
  119 20 20
  121 16 16
  122 16 16
  125 24 24
  138 24 24
  140 204 204
  141 12 12
  153 20 20
  154 16 16
  155 55 55
  172 24 24
  175 16 16
  179 20 20
  183 999 999
  184 86 86
  185 12 12
  186 24 24
  189 35 35
  190 20 20
  194 12 12
//

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