ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011629
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$SPLASH: splash10-0a4u-5900000000-497f9ee367181a6df30a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  26 2.4 24
  27 13.2 132
  28 4.08 41
  29 15.51 155
  30 1.23 12
  38 1.72 17
  39 23.56 236
  40 3.51 35
  41 26.69 267
  42 4.51 45
  43 4.01 40
  44 8.08 81
  51 1.19 12
  52 1.81 18
  53 7.08 71
  54 7.14 71
  55 40.04 400
  56 6.89 69
  57 2.36 24
  67 1.7 17
  68 1.46 15
  69 5.62 56
  70 3.66 37
  80 1 10
  83 7.99 80
  84 1.07 11
  85 3.05 31
  94 2.01 20
  98 10.57 106
  112 12.88 129
  113 1.78 18
  126 1.42 14
  141 81.38 814
  142 7.94 79
  155 51.23 512
  156 99.99 999
  157 20.84 208
  158 2.34 23
  166 1.28 13
  169 1.06 11
  183 1.86 19
  185 53.69 537
  186 35.1 351
  187 3.77 38
//