ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009550
RECORD_TITLE: DESMOSTEROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: DESMOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₄O
CH$EXACT_MASS: 384.33922
CH$SMILES: C(C2([H])3)([H])(C(C)(C4)C(CC(C4)([H])O)=CC3)CCC(C2([H])1)(C)C([H])(CC1)C(CCC=C(C)C)([H])C
CH$IUPAC: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
CH$LINK: CAS 313-04-2
CH$LINK: INCHIKEY AVSXSVCZWQODGV-DPAQBDIFSA-N
CH$LINK: COMPTOX DTXSID10878676

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-00xr-6973000000-9b8478114c7fec1504f2
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  18 2.86 29
  27 1.97 20
  28 19.65 197
  29 3.48 35
  32 4.58 46
  39 3.21 32
  41 19.12 191
  42 1.98 20
  43 7.31 73
  53 3.22 32
  55 19.78 198
  56 7.23 72
  57 7.17 72
  65 1.18 12
  67 10.68 107
  68 3.55 36
  69 50.06 501
  70 5.52 55
  71 2.24 22
  77 3.13 31
  78 1.19 12
  79 9.8 98
  80 2.19 22
  81 19.52 195
  82 9.96 100
  83 9.37 94
  84 1.62 16
  85 1.05 11
  91 10.52 105
  92 3.18 32
  93 12.83 128
  94 5.2 52
  95 22.48 225
  96 4.19 42
  97 4.65 47
  105 14.71 147
  106 4.65 47
  107 20.15 202
  108 5.44 54
  109 15.42 154
  111 4.32 43
  115 1.4 14
  117 4.83 48
  118 3.28 33
  119 11.26 113
  120 9.4 94
  121 12.63 126
  122 3.47 35
  123 8.05 81
  124 2.36 24
  125 1.97 20
  128 1.36 14
  129 3.16 32
  130 1.79 18
  131 8.9 89
  132 4.65 47
  133 13.9 139
  134 4.75 48
  135 9.1 91
  136 2.38 24
  137 4.31 43
  138 5.33 53
  139 1 10
  141 1.2 12
  142 1.15 12
  143 7.17 72
  144 4.49 45
  145 17.39 174
  146 5.12 51
  147 12.01 120
  148 3.17 32
  149 5.83 58
  150 1.98 20
  151 3.06 31
  152 4.19 42
  155 1.26 13
  156 1.31 13
  157 6.02 60
  158 8.8 88
  159 14.89 149
  160 6.46 65
  161 11.56 116
  162 3.58 36
  163 6.96 70
  164 2.79 28
  165 1.55 16
  169 1.51 15
  171 5.47 55
  172 2.44 24
  173 6.95 70
  174 2.7 27
  175 6.02 60
  176 3.6 36
  177 3.88 39
  178 1.83 18
  179 1.02 10
  183 1.73 17
  185 4.97 50
  186 2.36 24
  187 5 50
  188 1.62 16
  189 3.58 36
  190 1.23 12
  191 2.65 27
  197 3.33 33
  198 1.26 13
  199 5.9 59
  200 1.82 18
  201 3.12 31
  203 2.54 25
  204 1 10
  205 1.81 18
  206 1.03 10
  211 3.18 32
  212 1.68 17
  213 11.78 118
  214 3.75 38
  215 3.85 39
  216 1.26 13
  217 2.74 27
  225 1.61 16
  227 2.94 29
  228 3.39 34
  229 5.8 58
  230 4.37 44
  231 6.92 69
  232 2.34 23
  239 3.21 32
  240 1.43 14
  241 1.86 19
  243 2.15 22
  244 1.29 13
  245 3.37 34
  246 2.67 27
  253 8.46 85
  254 3.17 32
  255 6.22 62
  256 1.68 17
  257 2.84 28
  258 4.81 48
  259 1.87 19
  267 1.58 16
  269 1.63 16
  270 12.95 130
  271 99.99 999
  272 30.56 306
  273 10.99 110
  274 2.15 22
  281 2.81 28
  282 1.67 17
  283 1.47 15
  285 2.75 28
  286 1.03 10
  298 1.07 11
  299 17.29 173
  300 29.86 299
  301 6.92 69
  302 1.1 11
  313 1.22 12
  314 1.71 17
  324 1.11 11
  325 1.17 12
  351 11.19 112
  352 3.27 33
  366 4.83 48
  367 1.88 19
  368 1.34 13
  369 31.49 315
  370 9.26 93
  371 1.51 15
  384 42.11 421
  385 12.59 126
  386 2.34 23
//