MassBank Record: JP000771



 2-METHOXY-3,7-BIS(METHOXYMETHYL)CYCLOHEPTA-2,4,6-TRIEN-1-ONE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000771
RECORD_TITLE: 2-METHOXY-3,7-BIS(METHOXYMETHYL)CYCLOHEPTA-2,4,6-TRIEN-1-ONE; 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$NAME: 2-METHOXY-3,7-BIS(METHOXYMETHYL)CYCLOHEPTA-2,4,6-TRIEN-1-ONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H16O4 CH$EXACT_MASS: 224.10486 CH$SMILES: COCC(=C1)C(=O)C(OC)=C(COC)C=C1 CH$IUPAC: InChI=1S/C12H16O4/c1-14-7-9-5-4-6-10(8-15-2)12(16-3)11(9)13/h4-6H,7-8H2,1-3H3
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05be-3920000000-c0f2eeb9fd8732c779c8 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 45 64.5 645 58 3 30 65 12.5 125 75 0.9 9 77 24 240 78 14 140 79 13 130 89 0.55 6 90 5.5 55 91 72 720 92 10 100 93 1.05 11 103 10.5 105 104 18 180 105 32 320 106 1.15 12 107 5.5 55 108 75 750 109 9.5 95 118 0.45 5 119 12.5 125 120 5.5 55 121 12 120 122 0.45 5 123 3.5 35 131 5.5 55 132 13 130 133 4.3 43 134 17 170 135 13 130 136 4 40 138 0.8 8 147 5.5 55 148 5 50 149 99.99 999 150 1.3 13 151 7 70 160 4.5 45 161 4 40 162 0.7 7 163 7.5 75 164 4.5 45 165 8 80 166 0.3 3 177 94 940 178 11.5 115 179 7 70 191 0.35 4 192 88 880 193 18 180 194 11 110 195 0.35 4 209 33.5 335 210 4 40 224 99.5 995 225 1.65 17 226 3 30 //