ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000760
RECORD_TITLE: 3,7-DIMETHYL-5-NITROSOTROPOLONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3,7-DIMETHYL-5-NITROSOTROPOLONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉NO₃
CH$EXACT_MASS: 179.05824
CH$SMILES: O=NC(=C1)C=C(C)C(=O)C(O)=C(C)1
CH$IUPAC: InChI=1S/C9H9NO3/c1-5-3-7(10-13)4-6(2)9(12)8(5)11/h3-4H,1-2H3,(H,11,12)
CH$LINK: INCHIKEY JTNJTPJDLDIAGS-UHFFFAOYSA-N

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$SPLASH: splash10-002f-6900000000-1a18b8d7318b99c71812
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53 21 210
  55 9 90
  65 13 130
  66 1.2 12
  67 11 110
  68 12.5 125
  69 3 30
  77 6.1 61
  78 17.5 175
  79 37.5 375
  80 12 120
  81 0.45 5
  85 3 30
  90 3 30
  91 58 580
  92 1 10
  93 62 620
  94 48 480
  95 7 70
  96 0.55 6
  103 9.5 95
  104 5.5 55
  105 8.5 85
  106 3.55 36
  107 14 140
  108 8 80
  112 10 100
  113 0.85 9
  116 4.5 45
  120 9 90
  121 49 490
  122 0.6 6
  123 7.5 75
  124 3.5 35
  131 24 240
  132 0.5 5
  133 16 160
  134 56 560
  135 8.5 85
  136 0.35 4
  139 3 30
  149 18 180
  150 3.5 35
  151 7.55 76
  152 5.5 55
  161 4.5 45
  162 21.5 215
  163 0.45 5
  164 5.5 55
  179 99.99 999
  180 13 130
//