ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002808
RECORD_TITLE: 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE; 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$NAME: 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: O=C(N1)N(C)c(n2)c(n(C)c2)C(=O)1
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9026132

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001i-6900000000-7d44855bbf11e559d96e
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  45 0.4 4
  46 0.2 2
  47 0.5 5
  48 0.1 1
  49 0.1 1
  50 0.2 2
  51 1 10
  52 0.24 2
  53 2.9 29
  54 2.6 26
  55 23.7 237
  56 0.14 1
  57 0.2 2
  58 0.1 1
  64 0.2 2
  65 0.14 1
  66 3 30
  67 21.9 219
  68 3.2 32
  69 0.14 1
  70 6 60
  71 1.2 12
  72 0.4 4
  73 0.01 0
  78 0.2 2
  79 1 10
  80 2.9 29
  81 0.32 3
  82 20.1 201
  83 1.4 14
  84 0.2 2
  85 0.01 0
  93 0.4 4
  94 2.8 28
  95 1 10
  96 0.04 0
  106 0.4 4
  107 1 10
  108 6.7 67
  109 2.52 25
  110 3.2 32
  111 1.5 15
  112 0.8 8
  121 0.01 0
  122 0.4 4
  123 4.2 42
  124 1.4 14
  125 0.02 0
  126 0.1 1
  133 0.2 2
  134 1 10
  136 0.42 4
  137 9 90
  138 1 10
  139 0.4 4
  154 0.01 0
  155 0.5 5
  156 0.4 4
  157 0.1 1
  178 0.01 0
  179 4 40
  180 99.99 999
  181 8.1 81
  182 0.21 2
  183 0.4 4
  184 0.2 2
//