ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007252
RECORD_TITLE: CHOLESTA-3,5-DIEN-7-ONE; 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$NAME: CHOLESTA-3,5-DIEN-7-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₂O
CH$EXACT_MASS: 382.32357
CH$SMILES: [H]C(C)(CCCC(C)C)C(C1(C)4)([H])CCC1(C(C([H])2CC4)(C(=O)C=C(C=3)C2(C)CCC3)[H])[H]
CH$IUPAC: InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25+,26+,27-/m1/s1
CH$LINK: CAS 567-72-6
CH$LINK: INCHIKEY TTXJJFWWNDJDNR-CZRUWHASSA-N

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$SPLASH: splash10-0089-1924000000-7e09d76fe48b158709c4
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  43 2.3 23
  55 2.3 23
  57 3.7 37
  67 0.23 2
  69 2.3 23
  71 1.9 19
  79 3.2 32
  81 0.97 10
  82 1.9 19
  83 2.8 28
  85 1.4 14
  91 0.42 4
  93 6.9 69
  94 1.4 14
  95 5.1 51
  97 0.28 3
  105 4.2 42
  106 1.4 14
  107 6.9 69
  108 0.28 3
  109 8.3 83
  110 1.4 14
  111 1.9 19
  113 0.14 1
  119 6.9 69
  121 5.1 51
  122 1.4 14
  123 0.19 2
  125 1.4 14
  129 1.4 14
  131 1.9 19
  133 0.69 7
  134 13 130
  135 6 60
  136 3.2 32
  141 0.19 2
  143 1.9 19
  145 8.8 88
  146 3.7 37
  147 0.83 8
  148 2.8 28
  149 2.3 23
  157 2.8 28
  158 0.28 3
  159 24.5 245
  160 7.4 74
  161 32.4 324
  162 0.6 6
  163 1.9 19
  173 13.4 134
  174 99.99 999
  175 2.41 24
  176 4.6 46
  185 3.7 37
  187 43.5 435
  188 0.69 7
  193 3.7 37
  199 4.2 42
  201 3.2 32
  206 0.32 3
  213 5.5 55
  214 2.8 28
  215 4.2 42
  219 0.19 2
  220 1.9 19
  227 6 60
  228 3.7 37
  229 0.74 7
  230 1.9 19
  241 3.7 37
  242 3.7 37
  243 0.19 2
  245 1.4 14
  251 1.9 19
  255 2.8 28
  267 0.14 1
  268 2.3 23
  269 31.9 319
  280 7.9 79
  281 0.09 1
  297 1.9 19
  298 1.4 14
  339 0.9 9
  340 0.55 6
  341 1.9 19
  349 0.9 9
  354 0.9 9
  364 0.19 2
  365 0.9 9
  366 0.9 9
  367 16.7 167
  368 0.6 6
  369 1.9 19
  376 0.9 9
  379 0.9 9
  380 0.23 2
  381 3.7 37
  382 97.7 977
  383 43.5 435
  384 7.9 79
//