ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000765
RECORD_TITLE: 3,7-BIS(BROMOMETHYL)-2-METHOXYCYCLOHEPTA-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$NAME: 3,7-BIS(BROMOMETHYL)-2-METHOXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀Br₂O₂
CH$EXACT_MASS: 319.90475
CH$SMILES: COC(=C(CBr)1)C(=O)C(CBr)=CC=C1
CH$IUPAC: InChI=1S/C10H10Br2O2/c1-14-10-8(6-12)4-2-3-7(5-11)9(10)13/h2-4H,5-6H2,1H3
CH$LINK: COMPTOX DTXSID40516337
CH$LINK: INCHIKEY ATXNYVUTDZSSJD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:13047639

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$SPLASH: splash10-0006-5791000000-b28b35a89b3ae572eadc
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  63 11 110
  64 6 60
  65 39.5 395
  66 0.4 4
  76 3 30
  77 13 130
  78 12 120
  79 0.6 6
  89 9 90
  90 10 100
  91 41 410
  92 0.6 6
  93 6 60
  102 9 90
  103 20 200
  104 1.95 20
  105 55 550
  106 16 160
  107 3.5 35
  108 2.6 26
  109 4 40
  115 3 30
  116 2.5 25
  117 0.25 3
  118 3 30
  119 12.5 125
  120 4.5 45
  131 0.7 7
  132 5 50
  133 19 190
  134 9 90
  147 0.45 5
  161 7 70
  162 9 90
  181 3 30
  183 1.6 16
  184 3.5 35
  185 16 160
  186 2.5 25
  197 0.3 3
  211 4.5 45
  212 5.5 55
  213 5.5 55
  214 0.4 4
  215 4.5 45
  223 3.5 35
  225 4 40
  227 0.3 3
  229 3.5 35
  240 5 50
  241 97 970
  242 1.55 16
  243 99.99 999
  244 14.5 145
  245 4.5 45
  320 1.15 12
  321 4 40
  322 22.5 225
  323 4.5 45
  324 1.15 12
  325 2 20
//