ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011628
RECORD_TITLE: 5,5'-DIETHYL-BARBITURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 5,5'-DIETHYL-BARBITURIC ACID
CH$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: INCHIKEY FTOAOBMCPZCFFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022643

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4l-2900000000-42c0874d0bac13cc2d94
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  27 3.75 38
  28 1.27 13
  29 4.72 47
  39 4.64 46
  41 7.07 71
  42 1.31 13
  44 2.46 25
  53 1.66 17
  54 1.41 14
  55 7.38 74
  56 1.11 11
  69 3.68 37
  70 2.38 24
  83 6.7 67
  85 2.58 26
  94 1.68 17
  98 9.59 96
  112 11.76 118
  113 1.45 15
  126 1.04 10
  141 63.1 631
  142 4.08 41
  155 17.05 171
  156 99.99 999
  157 7.58 76
  185 3.36 34
//