ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009475
RECORD_TITLE: 22-DIHYDRO-25-DEHYDROCHONDRILLASTEROL; 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$NAME: 22-DIHYDRO-25-DEHYDROCHONDRILLASTEROL
CH$NAME: STIGMASTA-7,25-DIEN-3-OL(3BETA,5ALPHA)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H48O
CH$EXACT_MASS: 412.37052
CH$SMILES: [H]C(C14C)(C(CCC(C(C)=C)CC)C)CCC1(C(C(CC4)2[H])=CCC(C3)(C2(CCC3([H])O)C)[H])[H]
CH$IUPAC: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20?,21-,22-,23-,25+,26-,27-,28-,29+/m0/s1
CH$LINK: CAS 6785-58-6
CH$LINK: INCHIKEY CMQUSRGUOMCHOZ-DYSDFPMNSA-N
AC$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: splash10-00di-9881200000-bca9e59a75a00407134d
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  18 3.65 37
  27 2.22 22
  28 28.23 282
  29 6.7 67
  32 6.92 69
  40 3.41 34
  42 21.2 212
  43 2.33 23
  44 15.93 159
  45 1.64 16
  46 1.83 18
  54 3.63 36
  55 1.31 13
  56 41.7 417
  57 10.07 101
  60 1.05 11
  65 1.49 15
  67 13.79 138
  68 5.3 53
  69 21.87 219
  70 3.56 36
  71 5.38 54
  73 1.33 13
  74 9.46 95
  77 4.8 48
  78 1.36 14
  79 14.68 147
  80 2.62 26
  81 22.13 221
  82 4.07 41
  83 17.17 172
  84 7.98 80
  85 4.59 46
  87 1.12 11
  91 16.64 166
  92 4 40
  93 15.81 158
  94 8.12 81
  95 18.95 190
  96 3.31 33
  97 7.77 78
  98 2.13 21
  99 1.56 16
  103 1.84 18
  105 18.64 186
  106 5.44 54
  107 20.02 200
  108 4.75 48
  109 11.92 119
  110 3.9 39
  111 3.99 40
  112 1.38 14
  114 1.15 12
  115 2.37 24
  116 1.72 17
  117 7.02 70
  118 3.15 32
  119 15.5 155
  120 6.15 62
  121 10.85 109
  122 3.68 37
  123 7.37 74
  124 2.44 24
  125 1.85 19
  127 1.29 13
  128 2.09 21
  129 4.73 47
  130 2.18 22
  131 10.44 104
  132 4 40
  133 13.53 135
  134 6.34 63
  135 8.81 88
  136 2.85 29
  137 6.56 66
  138 3.97 40
  139 2.07 21
  141 1.77 18
  142 1.69 17
  143 5.05 51
  144 2.27 23
  145 12.13 121
  146 4.2 42
  147 13.71 137
  148 3.47 35
  149 5.12 51
  150 1.53 15
  151 2.45 25
  155 1.94 19
  156 1.22 12
  157 5.25 53
  158 2.85 29
  159 10.79 108
  160 3.4 34
  161 9.91 99
  162 2.37 24
  163 3.02 30
  164 2.36 24
  165 1.95 20
  166 1.1 11
  169 1.92 19
  171 4.83 48
  172 1.96 20
  173 5.86 59
  174 2.12 21
  175 3.62 36
  176 1.22 12
  177 1.77 18
  178 1.73 17
  179 1.09 11
  183 1.64 16
  185 4.43 44
  186 1.69 17
  187 4.52 45
  188 1.6 16
  189 2.87 29
  191 1.22 12
  197 2.04 20
  199 4.07 41
  200 1.76 18
  201 4.48 45
  202 1.53 15
  203 2.14 21
  211 3.16 32
  212 1.29 13
  213 11.42 114
  214 2.99 30
  215 3.86 39
  216 1.31 13
  217 2.38 24
  218 3.02 30
  219 2.23 22
  225 1.38 14
  227 8.84 88
  228 4.47 45
  229 7.67 77
  230 2.42 24
  231 12.58 126
  232 5.2 52
  233 3.54 35
  234 1.45 15
  239 1.9 19
  241 1.52 15
  243 2.18 22
  244 3.61 36
  245 5.4 54
  246 11.32 113
  247 3.63 36
  248 1.18 12
  253 3.28 33
  254 1.33 13
  255 20.34 203
  256 6.16 62
  257 6.3 63
  258 4.4 44
  259 2.04 20
  260 1.52 15
  261 1 10
  262 3.98 40
  269 5.46 55
  270 4.23 42
  271 99.99 999
  272 26.3 263
  273 8.15 82
  274 2.11 21
  281 1.13 11
  283 1.11 11
  284 1.38 14
  285 3.54 35
  286 2.32 23
  287 1.87 19
  297 1.47 15
  299 7.58 76
  300 6.86 69
  301 2.69 27
  313 3.01 30
  314 4.26 43
  315 1.53 15
  328 2.84 28
  329 1.07 11
  379 2.54 25
  394 1.3 13
  395 1.56 16
  397 28.19 282
  398 8.99 90
  399 1.86 19
  410 3.7 37
  411 2.18 22
  412 55.5 555
  413 18.23 182
  414 3.96 40
//
