ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002749
RECORD_TITLE: STIGMASTEROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: STIGMASTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₈O
CH$EXACT_MASS: 412.37052
CH$SMILES: CC(C4([H])C(C=CC([H])(CC)C(C)C)([H])C)(C([H])1CC4)CCC(C3(C)2)(C([H])(CC=C2CC([H])(O)CC3)1)[H]
CH$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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: INCHIKEY HCXVJBMSMIARIN-PHZDYDNGSA-N

AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$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$SPLASH: splash10-0a4i-3941000000-4b20188a87c1dadeae49
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
  43 1.6 16
  53 1.3 13
  55 20.9 209
  56 1.2 12
  57 4.6 46
  65 1.5 15
  67 15.2 152
  68 0.26 3
  69 33.2 332
  70 2.8 28
  71 7.5 75
  77 0.8 8
  78 2.3 23
  79 21.2 212
  80 3.7 37
  81 5.5 55
  82 9.2 92
  83 73.2 732
  84 8 80
  85 0.56 6
  91 27.2 272
  92 5.9 59
  93 33.5 335
  94 0.78 8
  95 44.4 444
  96 10.1 101
  97 48.7 487
  98 0.52 5
  103 2.5 25
  104 2.1 21
  105 39.8 398
  106 0.91 9
  107 42.8 428
  108 8 80
  109 36.5 365
  110 1.09 11
  111 8.7 87
  112 1.1 11
  115 4.5 45
  116 0.25 3
  117 14.1 141
  118 6.4 64
  119 29.8 298
  120 1.42 14
  121 32.9 329
  122 9.1 91
  123 36 360
  124 0.87 9
  125 3.9 39
  127 1.6 16
  128 4.6 46
  129 0.88 9
  130 4.6 46
  131 25 250
  132 8.2 82
  133 6.19 62
  134 11.7 117
  135 29 290
  136 5.3 53
  137 1.95 20
  138 5.2 52
  139 16.1 161
  140 2.5 25
  141 0.54 5
  142 4.5 45
  143 19.5 195
  144 8.2 82
  145 5.94 59
  146 16.6 166
  147 48.2 482
  148 9.1 91
  149 1.95 20
  150 2.6 26
  151 20.7 207
  152 3.5 35
  153 0.12 1
  155 6.4 64
  156 3.4 34
  157 21.7 217
  158 1.43 14
  159 69.5 695
  160 15.1 151
  161 33 330
  162 0.74 7
  163 20.6 206
  164 4.4 44
  165 5.6 56
  166 0.6 6
  167 1.5 15
  168 1.1 11
  169 4.2 42
  170 0.21 2
  171 12.3 123
  172 5 50
  173 22.6 226
  174 0.74 7
  175 18.3 183
  176 6.4 64
  177 10 100
  178 0.37 4
  179 1.8 18
  180 1.7 17
  181 1.6 16
  182 0.1 1
  183 4.5 45
  184 2.1 21
  185 13 130
  186 0.52 5
  187 14.8 148
  188 3.7 37
  189 12.8 128
  190 0.29 3
  191 5.7 57
  192 1.3 13
  195 1.3 13
  196 0.12 1
  197 6.9 69
  198 2.8 28
  199 18.5 185
  200 0.56 6
  201 10.4 104
  202 3 30
  203 6.2 62
  204 1.5 15
  205 3.7 37
  206 1 10
  209 1 10
  211 0.97 10
  212 5.1 51
  213 35.4 354
  214 8.8 88
  215 1.59 16
  216 3.9 39
  217 8.8 88
  218 2 20
  219 0.29 3
  223 1 10
  225 5 50
  226 2.8 28
  227 1.06 11
  228 11.1 111
  229 14.9 149
  230 5.2 52
  231 1.12 11
  232 3.4 34
  233 2.4 24
  237 1.7 17
  238 0.18 2
  239 8.5 85
  240 4.6 46
  241 10 100
  242 0.32 3
  243 6.1 61
  244 2.5 25
  245 5.7 57
  246 0.38 4
  247 1.3 13
  251 1.8 18
  252 1.6 16
  253 1.84 18
  254 9.3 93
  255 99.99 999
  256 22.7 227
  257 0.82 8
  258 8.3 83
  259 3.8 38
  267 9.9 99
  268 0.29 3
  269 6.2 62
  270 8.9 89
  271 37.4 374
  272 2.07 21
  273 16.1 161
  274 3.6 36
  281 8.9 89
  282 0.94 9
  283 12.9 129
  284 3 30
  285 8 80
  286 0.35 4
  287 1.7 17
  295 4.4 44
  296 3 30
  297 0.22 2
  298 1.9 19
  299 8.5 85
  300 21 210
  301 0.97 10
  302 2.3 23
  309 4.7 47
  310 1.8 18
  311 0.13 1
  313 2.3 23
  314 6.6 66
  327 2.8 28
  328 0.13 1
  334 1.2 12
  340 1.2 12
  349 1 10
  351 3.44 34
  352 10.4 104
  353 2.8 28
  365 2.6 26
  366 0.15 2
  367 2.1 21
  368 1 10
  369 16.5 165
  370 0.51 5
  371 1 10
  377 1.1 11
  379 11.3 113
  380 0.4 4
  381 1.2 12
  383 1.4 14
  392 3.3 33
  394 3.22 32
  395 10.9 109
  396 2.3 23
  397 5.3 53
  398 0.17 2
  410 1.8 18
  411 1.2 12
  412 35.6 356
  413 1.18 12
  414 2.2 22
//