ACCESSION: MSBNK-Waters-WA001988
RECORD_TITLE: Amobarbital; LC-ESI-Q; MS; NEG; 60 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 60 V

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

PK$SPLASH: splash10-0a4r-0910000000-5ab6eb06e3e8b42960ce
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  100 121 121
  101 161 161
  103 35 35
  105 12 12
  106 12 12
  109 235 235
  110 192 192
  112 106 106
  116 12 12
  117 165 165
  119 12 12
  122 12 12
  126 12 12
  127 71 71
  128 137 137
  129 12 12
  130 12 12
  135 24 24
  137 564 564
  138 90 90
  139 192 192
  140 47 47
  141 16 16
  142 31 31
  145 31 31
  148 20 20
  152 27 27
  155 999 999
  156 12 12
  164 12 12
  166 16 16
  167 12 12
  169 20 20
  171 55 55
  172 35 35
  176 16 16
  179 24 24
  182 341 341
  183 12 12
  197 235 235
  202 12 12
  206 16 16
  207 12 12
  213 31 31
  221 27 27
  222 20 20
  225 474 474
  227 24 24
  230 16 16
  231 12 12
  233 16 16
  236 12 12
  238 16 16
//