MassBank Record: JP000760



 3,7-DIMETHYL-5-NITROSOTROPOLONE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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)
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 //