ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004101
RECORD_TITLE: CYCLOBARBITAL; 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$NAME: CYCLOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆N₂O₃
CH$EXACT_MASS: 236.11609
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)C(C1)=CCCC1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY WTYGAUXICFETTC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022865

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0a4i-9370000000-8824ae0212f57694f101
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  39 9.8 98
  40 1.9 19
  41 13 130
  43 1.7 17
  44 3.2 32
  51 4 40
  52 3.3 33
  53 0.73 7
  54 1.8 18
  55 4.7 47
  65 5.1 51
  66 0.24 2
  67 25.6 256
  68 2.3 23
  70 2.1 21
  77 0.99 10
  78 3 30
  79 19.9 199
  80 15.1 151
  81 2.68 27
  82 2.1 21
  91 7.9 79
  92 1.5 15
  93 0.43 4
  94 1.5 15
  96 2.2 22
  97 2 20
  98 0.57 6
  105 1.8 18
  107 1.7 17
  108 1.3 13
  119 0.23 2
  121 3.5 35
  122 2.3 23
  136 2.1 21
  137 0.15 2
  141 31.3 313
  142 1.9 19
  146 1.5 15
  147 0.64 6
  148 1.3 13
  150 1.1 11
  154 1 10
  157 0.68 7
  164 5.9 59
  165 1.9 19
  179 1.4 14
  207 99.99 999
  208 12.3 123
  209 1.4 14
  235 1.2 12
  236 1 10
//