ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
CH$LINK: INCHIKEY MYSZZVLKJNMEPM-UHFFFAOYSA-N

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
//