ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002818
RECORD_TITLE: 3,7-DIHYDRO-1,3-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$NAME: 3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

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$SPLASH: splash10-001j-7900000000-a08735d528e738752429
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  45 0.2 2
  46 0.3 3
  47 0.5 5
  48 0.06 1
  49 0.8 8
  51 0.6 6
  52 0.6 6
  53 1.34 13
  54 2 20
  55 1 10
  56 2.7 27
  57 0.04 0
  58 0.2 2
  65 0.2 2
  66 1.4 14
  67 0.36 4
  68 36.1 361
  69 0.4 4
  70 0.2 2
  71 0.01 0
  72 0.1 1
  80 0.8 8
  81 2.4 24
  82 0.09 1
  83 0.7 7
  84 0.2 2
  85 0.1 1
  90 0.02 0
  91 0.4 4
  92 1.4 14
  93 1 10
  94 0.52 5
  95 51.5 515
  96 8.2 82
  97 1.9 19
  98 0.01 0
  99 0.2 2
  100 0.2 2
  106 0.2 2
  107 0.01 0
  108 2.1 21
  109 1.9 19
  110 2 20
  111 0.01 0
  112 0.4 4
  113 0.2 2
  114 0.1 1
  115 0.02 0
  116 0.1 1
  121 1 10
  122 5 50
  123 1.23 12
  124 2.6 26
  125 1 10
  126 0.2 2
  127 0.01 0
  135 0.2 2
  136 1 10
  137 4.9 49
  138 0.19 2
  139 1 10
  140 0.2 2
  143 0.1 1
  144 0.02 0
  145 0.1 1
  148 0.1 1
  149 0.4 4
  150 0.01 0
  151 4.9 49
  152 2 20
  153 1 10
  154 0.09 1
  155 0.2 2
  177 0.4 4
  178 1 10
  179 0.16 2
  180 99.99 999
  181 8.1 81
  182 2.4 24
  183 0.04 0
  184 0.2 2
//