ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002707
RECORD_TITLE: STIGMASTEROL ACETATE; 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$NAME: STIGMASTEROL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₅₀O₂
CH$EXACT_MASS: 454.38108
CH$SMILES: C(C31[H])CC(C4(C(C=CC([H])(C(C)C)CC)([H])C)[H])(C(CC4)(C1([H])CC=C(C3(C)2)CC([H])(CC2)OC(C)=O)[H])C
CH$IUPAC: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
CH$LINK: CAS 4651-48-3
CH$LINK: INCHIKEY IZEUIYYDWBKERE-ZRODXFKISA-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$SPLASH: splash10-0a5d-2941000000-fa32bee1c748134fcc58
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
  56 17.3 173
  58 3.6 36
  67 13.7 137
  69 27.6 276
  71 5.4 54
  77 8.6 86
  78 4.5 45
  79 2.13 21
  80 3.1 31
  81 41.8 418
  82 6.8 68
  83 4.43 44
  84 6.9 69
  91 30.9 309
  92 7.4 74
  93 3.01 30
  94 3.6 36
  95 29.2 292
  96 7.2 72
  97 2.62 26
  98 4.1 41
  103 4.6 46
  104 3.9 39
  105 3.9 39
  106 9.8 98
  107 32.6 326
  108 5.5 55
  109 2.32 23
  110 5.6 56
  111 5.3 53
  115 9.3 93
  116 0.55 6
  117 15.2 152
  118 8.1 81
  119 23.2 232
  120 1.49 15
  121 30 300
  122 7.8 78
  123 17.9 179
  124 0.35 4
  127 4.4 44
  128 12.5 125
  129 17.7 177
  130 0.75 8
  131 26.3 263
  132 8.3 83
  133 43.2 432
  134 0.98 10
  135 25.6 256
  136 3.4 34
  137 9 90
  138 0.47 5
  139 14.2 142
  140 3.6 36
  141 9.2 92
  142 1.04 10
  143 31.3 313
  144 10.7 107
  145 58.3 583
  146 2.54 25
  147 38.1 381
  148 9.9 99
  149 7.7 77
  151 0.31 3
  152 1 10
  153 5 50
  154 2 20
  155 1.05 11
  156 3.5 35
  157 26.5 265
  158 17.7 177
  159 5.18 52
  160 14.4 144
  161 32.5 325
  162 6.8 68
  163 0.86 9
  165 5.4 54
  166 5.7 57
  167 1.5 15
  168 0.38 4
  169 9.3 93
  170 4.4 44
  171 13.5 135
  172 0.64 6
  173 22.3 223
  174 7.6 76
  175 15 150
  176 0.51 5
  177 5.9 59
  178 5 50
  179 1.9 19
  180 0.31 3
  181 2 20
  182 3.3 33
  183 7.4 74
  184 0.39 4
  185 13.3 133
  186 5 50
  187 11.2 112
  188 0.48 5
  189 9.4 94
  190 3.6 36
  191 3.1 31
  192 0.36 4
  193 2.1 21
  194 4.1 41
  195 2.6 26
  196 0.18 2
  197 15.8 158
  198 4 40
  199 16.9 169
  200 0.67 7
  201 12 120
  202 4.5 45
  203 4 40
  205 0.55 6
  209 1.6 16
  210 3.6 36
  211 11.6 116
  212 0.89 9
  213 31.7 317
  214 11.3 113
  215 8.8 88
  217 3.9 39
  218 2.6 26
  219 1.2 12
  223 2.5 25
  225 0.68 7
  226 5.5 55
  227 10.4 104
  228 20.7 207
  229 0.83 8
  231 3.8 38
  233 3.4 34
  235 3.2 32
  237 0.33 3
  239 7.6 76
  240 5.9 59
  241 7 70
  243 0.55 6
  245 5.7 57
  251 5.6 56
  252 4.9 49
  253 2.15 22
  254 16.7 167
  255 99.99 999
  256 25.8 258
  257 0.46 5
  259 2.1 21
  267 8 80
  268 3.6 36
  269 0.33 3
  270 4.1 41
  271 6 60
  273 7.4 74
  281 0.8 8
  282 18.3 183
  283 12.2 122
  284 3.6 36
  285 0.12 1
  286 5.2 52
  295 5.1 51
  296 6.4 64
  297 0.31 3
  309 3.6 36
  313 1.8 18
  314 4.3 43
  315 0.33 3
  316 2.9 29
  318 1.7 17
  328 3.3 33
  341 0.45 5
  343 3.3 33
  351 26.7 267
  352 9.7 97
  365 0.34 3
  373 1.4 14
  375 1.7 17
  378 3.5 35
  379 1.37 14
  380 5 50
  390 4.7 47
  391 5.1 51
  392 1.07 11
  393 3.9 39
  394 73.8 738
  395 25.1 251
  396 0.66 7
  454 1.8 18
//