ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003838
RECORD_TITLE: 5-(1-CYCLOHEPTENYL)-5-ETHYL-BARBITURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 5-(1-CYCLOHEPTENYL)-5-ETHYL-BARBITURIC ACID
CH$NAME: HEPTABARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈N₂O₃
CH$EXACT_MASS: 250.13174
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)C(C1)=CCCCC1
CH$IUPAC: InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
CH$LINK: INCHIKEY PAZQYDJGLKSCSI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10198927

AC$INSTRUMENT: Unknown
AC$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$SPLASH: splash10-00di-7490000000-252904343000182d024d
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  39 4.9 49
  40 1.8 18
  41 7.9 79
  42 0.19 2
  43 1.9 19
  44 2 20
  50 0.9 9
  51 0.21 2
  52 1.9 19
  53 4.7 47
  54 2 20
  55 0.49 5
  56 0.9 9
  63 0.9 9
  64 0.9 9
  65 0.35 4
  66 2.9 29
  67 6.7 67
  68 1.9 19
  69 0.19 2
  70 1.9 19
  77 5.9 59
  78 2.4 24
  79 1.09 11
  80 2.9 29
  81 12.9 129
  82 1.9 19
  83 0.09 1
  91 4.9 49
  92 1.9 19
  93 7.1 71
  94 0.39 4
  95 6.8 68
  96 1.4 14
  97 1.9 19
  98 0.39 4
  103 1.9 19
  104 0.9 9
  105 2.7 27
  112 0.19 2
  117 1.1 11
  118 0.9 9
  119 1.1 11
  121 0.14 1
  122 1.9 19
  123 0.9 9
  124 0.9 9
  129 0.09 1
  132 0.9 9
  133 1.6 16
  134 0.9 9
  135 0.19 2
  136 1.9 19
  141 18.9 189
  142 1.9 19
  150 0.19 2
  153 0.9 9
  155 4.7 47
  156 1.9 19
  157 0.29 3
  160 1.6 16
  161 2.9 29
  162 0.9 9
  164 0.09 1
  165 0.9 9
  167 1.6 16
  178 2.6 26
  179 0.24 2
  193 1.4 14
  204 0.9 9
  205 0.9 9
  207 0.09 1
  221 99.99 999
  222 14.9 149
  223 2.4 24
  249 0.14 1
  250 1.4 14
//