MassBank Record: JP000770



 5-CHLORO-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: JP000770
RECORD_TITLE: 5-CHLORO-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$NAME: 5-CHLORO-2-METHOXY-3,7-BIS(METHOXYMETHYL)CYCLOHEPTA-2,4,6-TRIEN-1-ONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H15ClO4 CH$EXACT_MASS: 258.06589 CH$SMILES: COCC(=C1)C(=O)C(OC)=C(COC)C=C(Cl)1 CH$IUPAC: InChI=1S/C12H15ClO4/c1-15-6-8-4-10(13)5-9(7-16-2)12(17-3)11(8)14/h4-5H,6-7H2,1-3H3
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$SPLASH: splash10-002b-3920000000-246673f712b3a7aac521 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 45 99.99 999 75 13 130 77 25 250 78 0.8 8 79 6 60 85 5.5 55 89 12 120 90 0.6 6 91 17 170 92 7 70 99 5 50 102 0.4 4 103 20 200 104 3.5 35 105 15 150 111 0.6 6 112 4 40 113 6 60 114 3 30 118 0.35 4 119 6.5 65 121 6.5 65 125 42.5 425 126 0.3 3 127 16.5 165 128 5 50 129 3 30 131 1.15 12 133 6.5 65 134 4.5 45 137 6.5 65 138 0.65 7 139 16 160 140 16.5 165 141 6 60 142 8.5 85 143 14 140 144 20.5 205 145 3.5 35 149 0.8 8 152 5 50 153 12 120 154 5.5 55 155 1.8 18 156 5 50 157 4 40 165 8 80 166 0.8 8 167 18 180 168 23 230 169 19.5 195 170 0.45 5 171 4 40 172 10 100 181 4 40 182 0.3 3 183 42 420 184 8.5 85 185 30 300 186 0.2 2 191 4 40 194 5 50 195 7 70 196 0.45 5 197 3 30 198 5.5 55 199 3.5 35 211 6.7 67 212 8.5 85 213 13 130 214 3 30 226 4.6 46 227 6 60 228 28 280 229 5.5 55 243 1.9 19 244 2.5 25 245 8.5 85 258 46.5 465 259 1.25 13 260 14 140 261 3.5 35 //