MassBank Record: JP000758



 2-FLUORO-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: JP000758
RECORD_TITLE: 2-FLUORO-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$NAME: 2-FLUORO-3,7-BIS(METHOXYMETHYL)CYCLOHEPTA-2,4,6-TRIEN-1-ONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H13FO3 CH$EXACT_MASS: 212.08487 CH$SMILES: COCC(=C1)C(=O)C(F)=C(COC)C=C1 CH$IUPAC: InChI=1S/C11H13FO3/c1-14-6-8-4-3-5-9(7-15-2)11(13)10(8)12/h3-5H,6-7H2,1-2H3
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$SPLASH: splash10-0002-3900000000-0eb876d8edc713c5900a PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 45 30 300 51 4 40 63 6 60 65 0.4 4 77 15 150 78 4.5 45 79 3 30 83 0.9 9 89 8.5 85 90 3 30 91 19.5 195 95 0.4 4 96 11.5 115 97 7.5 75 101 7 70 103 0.86 9 105 4.1 41 106 4.5 45 107 6 60 108 0.4 4 109 5.7 57 110 8 80 117 4.5 45 119 0.9 9 120 3.5 35 121 15 150 122 7 70 123 2 20 124 3.6 36 125 5 50 134 3.5 35 136 0.4 4 137 28.5 285 138 7.5 75 139 9.5 95 149 1.45 15 150 3.2 32 151 4.5 45 153 8.5 85 154 0.4 4 165 7.8 78 166 6.2 62 167 6.5 65 181 0.58 6 182 14 140 183 4.5 45 197 99.99 999 198 1 10 212 4.9 49 213 11.5 115 //