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MassBank Record: WA001990

Amobarbital; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA001990
RECORD_TITLE: Amobarbital; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Amobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18N2O3
CH$EXACT_MASS: 226.13174
CH$SMILES: CC(C)CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS 57-43-2
CH$LINK: INCHIKEY VIROVYVQCGLCII-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020081

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 15.100 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

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

PK$SPLASH: splash10-004i-0490000000-5ba8c0530f5fdf026e02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  100 12 12
  101 67 67
  109 16 16
  113 16 16
  117 12 12
  128 16 16
  155 212 212
  156 12 12
  169 24 24
  171 20 20
  182 110 110
  183 20 20
  191 12 12
  197 63 63
  213 31 31
  225 999 999
  226 114 114
//

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