ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007251
RECORD_TITLE: CHOLESTAN-3,6-DIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CHOLESTAN-3,6-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₄O₂
CH$EXACT_MASS: 400.33413
CH$SMILES: [H]C(C)(CCCC(C)C)C(C1(C)4)([H])CCC1(C(C([H])2CC4)([H])CC(=O)C(C3)C2(C)CCC3=O)[H]
CH$IUPAC: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,24?,26-,27-/m1/s1
CH$LINK: CAS 13492-22-3
CH$LINK: INCHIKEY LNGLEOIUQBVRRY-JYQHCDCXSA-N
CH$LINK: COMPTOX DTXSID50928821

AC$INSTRUMENT: HITACHI M-52
AC$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$SPLASH: splash10-0udi-3893300000-00d099b9e5ab64483ef5
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  40 1.4 14
  41 2.9 29
  42 2.9 29
  43 1.01 10
  55 10.1 101
  56 7.2 72
  57 11.6 116
  58 0.43 4
  67 5.8 58
  68 8.7 87
  69 15.9 159
  70 0.43 4
  71 8.7 87
  79 4.3 43
  81 18.8 188
  82 0.29 3
  83 8.7 87
  84 4.3 43
  85 2.9 29
  91 0.29 3
  92 1.4 14
  93 11.6 116
  94 7.2 72
  95 1.59 16
  96 5.8 58
  97 7.2 72
  101 2.9 29
  105 0.29 3
  106 1.4 14
  107 24.6 246
  108 13 130
  109 2.03 20
  110 4.3 43
  111 8.7 87
  112 2.9 29
  113 0.29 3
  119 8.7 87
  120 4.3 43
  121 14.5 145
  122 1.74 17
  123 18.8 188
  124 47.8 478
  125 8.7 87
  126 0.29 3
  131 5.8 58
  133 13 130
  134 5.8 58
  135 1.88 19
  136 13 130
  137 23.2 232
  138 7.2 72
  139 0.29 3
  140 2.9 29
  141 2.9 29
  143 4.3 43
  145 0.43 4
  146 2.9 29
  147 14.5 145
  148 7.2 72
  149 1.45 15
  150 5.8 58
  151 5.8 58
  152 4.3 43
  159 0.58 6
  160 4.3 43
  161 10.1 101
  162 2.9 29
  163 1.3 13
  164 5.8 58
  165 2.9 29
  171 2.9 29
  173 0.87 9
  174 5.8 58
  175 10.1 101
  176 4.3 43
  177 0.87 9
  178 4.3 43
  180 2.9 29
  182 2.9 29
  183 0.58 6
  185 5.8 58
  187 10.1 101
  188 4.3 43
  189 0.72 7
  190 2.9 29
  191 8.7 87
  192 4.3 43
  193 0.43 4
  197 2.9 29
  198 2.9 29
  199 2.9 29
  200 0.29 3
  201 4.3 43
  202 1.4 14
  203 4.3 43
  204 0.43 4
  205 2.9 29
  206 4.3 43
  211 4.3 43
  212 0.29 3
  213 7.2 72
  215 5.8 58
  217 11.6 116
  218 0.43 4
  219 5.8 58
  220 2.9 29
  226 2.9 29
  227 0.43 4
  229 26.1 261
  230 5.8 58
  231 29 290
  232 0.58 6
  233 5.8 58
  238 2.9 29
  242 5.8 58
  243 0.58 6
  244 65.2 652
  245 37.7 377
  246 20.3 203
  247 0.58 6
  251 2.9 29
  252 2.9 29
  254 2.9 29
  256 0.43 4
  257 1.4 14
  258 11.6 116
  259 18.8 188
  260 2.17 22
  261 8.7 87
  262 4.3 43
  263 2.9 29
  264 0.29 3
  269 7.2 72
  270 2.9 29
  271 7.2 72
  272 0.43 4
  273 4.3 43
  274 2.9 29
  275 2.9 29
  276 0.14 1
  277 1.4 14
  285 7.2 72
  286 8.7 87
  287 3.77 38
  288 8.7 87
  289 2.9 29
  290 4.3 43
  291 0.29 3
  297 2.9 29
  298 2.9 29
  299 8.7 87
  300 0.29 3
  301 1.4 14
  302 1.4 14
  303 2.9 29
  304 0.29 3
  311 2.9 29
  313 1.4 14
  314 4.3 43
  315 0.29 3
  316 2.9 29
  318 2.9 29
  325 4.3 43
  327 0.87 9
  329 4.3 43
  330 2.9 29
  331 2.9 29
  341 0.43 4
  342 20.3 203
  343 7.2 72
  356 2.9 29
  366 0.43 4
  367 4.3 43
  369 5.8 58
  371 10.1 101
  372 0.43 4
  382 5.8 58
  383 2.9 29
  384 37.7 377
  385 2.75 28
  386 10.1 101
  387 2.9 29
  398 4.3 43
  399 0.43 4
  400 99.99 999
  401 36.2 362
  402 7.2 72
//