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MassBank Record: WA001989

Amobarbital; LC-ESI-Q; MS; NEG; 45 V

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

ACCESSION: WA001989
RECORD_TITLE: Amobarbital; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-057i-0940000000-911044a03c720d1db55f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  101 172 172
  102 31 31
  106 20 20
  110 27 27
  111 24 24
  112 71 71
  117 98 98
  119 12 12
  124 12 12
  125 12 12
  127 12 12
  128 59 59
  131 12 12
  136 16 16
  138 39 39
  144 16 16
  147 27 27
  155 764 764
  156 20 20
  163 20 20
  169 43 43
  170 27 27
  171 39 39
  173 24 24
  179 12 12
  182 666 666
  191 39 39
  196 12 12
  197 255 255
  209 27 27
  213 12 12
  218 12 12
  224 24 24
  225 999 999
  226 106 106
  237 12 12
//

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