ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009765
RECORD_TITLE: CYCLOCYMOPOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CYCLOCYMOPOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₀Br₂O₂
CH$EXACT_MASS: 401.98301
CH$SMILES: Oc(c1)c(Br)cc(O)c1CC([H])(C(=C)2)C(C)(C)C([H])(Br)CC2
CH$IUPAC: InChI=1S/C16H20Br2O2/c1-9-4-5-15(18)16(2,3)11(9)6-10-7-14(20)12(17)8-13(10)19/h7-8,11,15,19-20H,1,4-6H2,2-3H3/t11-,15+/m0/s1
CH$LINK: INCHIKEY OVQUXMIHRFSOJM-XHDPSFHLSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udi-9781200000-4e34489ce784ebe6a55b
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  39 19.03 190
  41 38.71 387
  43 7.95 80
  51 8.06 81
  52 3.96 40
  53 45.86 459
  55 12.8 128
  57 11.31 113
  63 3.7 37
  65 15.71 157
  66 7.76 78
  67 12.07 121
  69 18.95 190
  77 16.77 168
  78 5.94 59
  79 0.21 2
  80 4.55 46
  81 7.77 78
  82 4.4 44
  91 18.54 185
  92 3.64 36
  93 27.26 273
  94 13.14 131
  95 4.34 43
  103 3.36 34
  105 12.45 125
  106 3.72 37
  107 29.33 293
  108 4.67 47
  109 5.94 59
  115 4.58 46
  119 7.06 71
  120 3.58 36
  121 84.44 844
  122 30.15 302
  123 18.74 187
  131 3.99 40
  134 3.57 36
  147 4.08 41
  148 3.07 31
  160 6.04 60
  161 6.03 60
  162 3.56 36
  173 3.37 34
  174 4.8 48
  175 3.96 40
  176 3.84 38
  200 5.46 55
  201 99.99 999
  202 18.67 187
  203 96.71 967
  204 13.94 139
  227 3.65 37
  239 12.31 123
  241 13.37 134
  243 4.02 40
  244 3.05 31
  253 3.27 33
  279 5.29 53
  281 6.12 61
  322 6.04 60
  323 17.15 172
  324 8.56 86
  325 17.28 173
  326 3.37 34
  402 17.68 177
  403 3.45 35
  404 32.14 321
  405 6.42 64
  406 16.94 169
  407 3.21 32
//