ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004870
RECORD_TITLE: 2-(4-BROMOPHENYL)-2-OXOETHYL 12-OXODODEC-9(Z)-ENOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 2-(4-BROMOPHENYL)-2-OXOETHYL 12-OXODODEC-9(Z)-ENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₅BrO₄
CH$EXACT_MASS: 408.09362
CH$SMILES: O=CCC=CCCCCCCCC(=O)OCC(=O)c(c1)ccc(Br)c1
CH$IUPAC: InChI=1S/C20H25BrO4/c21-18-13-11-17(12-14-18)19(23)16-25-20(24)10-8-6-4-2-1-3-5-7-9-15-22/h5,7,11-15H,1-4,6,8-10,16H2/b7-5-
CH$LINK: INCHIKEY UNNYUXYVCYITFX-ALCCZGGFSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-006t-0930100000-1b778c373248b9f37609
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  120 4.82 48
  121 99.99 999
  122 11.47 115
  123 14.58 146
  125 4.4 44
  127 3.81 38
  135 5.74 57
  137 13.44 134
  138 3.71 37
  139 3.98 40
  149 8.41 84
  153 4.17 42
  155 3.65 37
  163 3.75 38
  165 7.97 80
  166 3.96 40
  167 17.15 172
  169 6.2 62
  177 4.81 48
  181 4.67 47
  183 7.45 75
  185 13.97 140
  193 4.56 46
  195 99.72 997
  196 13.16 132
  197 10.18 102
  198 4.54 45
  199 76.16 762
  200 12.84 128
  201 78.46 785
  202 6.97 70
  209 3.93 39
  211 9.91 99
  213 26.6 266
  214 3.75 38
  215 8.31 83
  217 5.93 59
  381 6.35 64
  383 7.79 78
  409 36.6 366
  410 9.12 91
  411 37.04 370
  412 7.31 73
//