ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003823
RECORD_TITLE: 5-ETHYL-5-(3-HYDROXY-1-METHYLBUTYL)-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$NAME: 5-ETHYL-5-(3-HYDROXY-1-METHYLBUTYL)-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₂O₄
CH$EXACT_MASS: 242.12666
CH$SMILES: CC(O)CC(C)C(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)
CH$LINK: INCHIKEY XYOPMDJVSWQZTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90874257

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$SPLASH: splash10-0a4m-7900000000-e9d41d622def26cb64c5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  39 4.9 49
  40 0.9 9
  41 23.9 239
  42 0.59 6
  43 15.9 159
  44 6.9 69
  45 33.9 339
  53 0.39 4
  54 1.9 19
  55 7.9 79
  56 1.9 19
  57 0.39 4
  67 5.9 59
  68 2.4 24
  69 37.9 379
  70 0.69 7
  71 8.9 89
  94 0.9 9
  95 1.4 14
  96 0.09 1
  97 5.4 54
  98 10.9 109
  111 1.4 14
  112 0.59 6
  113 0.9 9
  114 1.4 14
  141 58.9 589
  142 0.39 4
  154 0.9 9
  155 6.9 69
  156 99.99 999
  157 4.39 44
  195 15.9 159
  196 1.9 19
  197 21.9 219
  198 0.14 1
  224 1.9 19
  227 1.9 19
  242 1.9 19
//