ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
CH$LINK: INCHIKEY JNASCJGTZDPQTB-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$SPLASH: splash10-05be-3920000000-c0f2eeb9fd8732c779c8
PK$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
//