MassBank Record: JP002699



 STIGMAST-5-EN-3BETA-OL; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002699
RECORD_TITLE: STIGMAST-5-EN-3BETA-OL; 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$NAME: STIGMAST-5-EN-3BETA-OL CH$NAME: BETA-SITOSTEROL CH$COMPOUND_CLASS: N/A CH$FORMULA: C29H50O CH$EXACT_MASS: 414.38617 CH$SMILES: C(C1)C([H])(O)CC(=C([H])4)C1(C([H])(C3([H])C4)CCC(C)(C23[H])C(CC2)([H])C(CCC([H])(CC)C(C)C)([H])C)C CH$IUPAC: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
AC$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: splash10-0002-2931000000-0d63e91b728deb1446a4 PK$NUM_PEAK: 236 PK$PEAK: m/z int. rel.int. 41 1.2 12 43 5.2 52 58 1.3 13 65 1.9 19 66 1.4 14 67 2.2 22 68 4.6 46 69 31.2 312 70 2.8 28 71 3.02 30 72 0.19 2 80 6.8 68 81 70.5 705 82 9.6 96 83 2.69 27 84 4.8 48 85 36.5 365 86 0.29 3 93 53.7 537 94 18.9 189 95 82.1 821 96 1.02 10 97 32.2 322 98 16.1 161 99 0.86 9 105 64.6 646 106 25.8 258 107 99.99 999 108 3.94 39 109 58.4 584 110 10.8 108 111 31.1 311 112 0.34 3 113 2.9 29 117 20.2 202 118 15.2 152 119 53.2 532 120 4.88 49 121 68.5 685 122 23.9 239 123 41 410 124 2.1 21 125 20.9 209 126 2.3 23 127 3.1 31 128 0.59 6 129 11.8 118 130 7.8 78 131 40.2 402 132 1.5 15 133 60.5 605 134 26.7 267 135 63.7 637 136 2.15 22 137 21.1 211 138 9.3 93 139 7.4 74 140 0.13 1 141 5.9 59 142 5.9 59 143 30.9 309 144 1.51 15 145 97.3 973 146 27.1 271 147 77.7 777 148 2.6 26 149 42.4 424 150 8.2 82 151 13.5 135 152 0.33 3 153 2.8 28 154 1.8 18 155 5 50 156 0.29 3 157 22.2 222 158 28.5 285 159 68.1 681 160 4.71 47 161 71.6 716 162 19.9 199 163 56.7 567 164 1.05 11 165 26.5 265 166 8.3 83 167 2.6 26 168 0.11 1 169 3.6 36 170 2.1 21 171 21.5 215 172 1 10 173 38.5 385 174 15.7 157 175 23 230 176 1.11 11 177 22.6 226 178 21.9 219 179 9.4 94 180 2 20 181 1.3 13 185 21.2 212 186 10.6 106 187 24 240 188 0.81 8 189 13.8 138 190 7.8 78 191 20.8 208 192 0.57 6 193 4.3 43 194 1.3 13 195 1 10 196 0.14 1 197 5.4 54 198 3.6 36 199 27.6 276 200 1.05 11 201 22.9 229 202 7.2 72 203 9.2 92 204 0.35 4 205 12.4 124 206 4.3 43 207 0.27 3 209 1.1 11 213 78.1 781 214 23.5 235 215 53.7 537 216 1.92 19 217 22.5 225 218 5 50 219 10.7 107 220 0.35 4 221 7 70 222 0.2 2 225 1.8 18 226 1.5 15 227 13.7 137 228 2.02 20 229 23 230 230 9.8 98 231 47.1 471 232 1.38 14 233 40.4 404 234 24.5 245 235 8.1 81 236 0.21 2 237 1 10 238 1.6 16 239 3 30 240 0.16 2 241 10.4 104 242 3.6 36 243 2.9 29 244 0.19 2 245 5.4 54 246 9.3 93 247 9 90 248 0.88 9 249 2.2 22 253 2.7 27 254 2.7 27 255 65.3 653 256 1.48 15 257 10 100 258 2.5 25 259 4 40 260 0.27 3 261 3.6 36 262 1.3 13 272 3.4 34 273 35 350 274 11.7 117 275 2.86 29 276 8.1 81 277 0.15 2 281 1.1 11 285 3 30 286 1.4 14 287 4.5 45 288 1.01 10 289 7.5 75 290 7.2 72 291 0.2 2 300 1.3 13 301 4.6 46 302 15.5 155 303 6.96 70 304 16.2 162 305 2.4 24 314 2.1 21 318 1.2 12 330 14 140 331 0.26 3 341 5.5 55 342 6.7 67 343 3.4 34 344 0.34 3 345 0.13 1 353 2.7 27 354 11 110 355 9.3 93 356 0.36 4 357 6.6 66 358 2 20 360 2.9 29 361 0.1 1 366 1.7 17 367 1.7 17 368 4.8 48 369 0.38 4 371 3.1 31 372 0.14 1 380 2.1 21 381 61.9 619 382 19.6 196 383 1.01 10 384 3.6 36 386 1.7 17 387 1 10 388 0.1 1 394 4.4 44 395 3.5 35 396 86.1 861 397 2.87 29 398 9.6 96 399 44.3 443 400 13.4 134 401 1.13 11 402 3.3 33 410 2 20 412 0.37 4 413 2.4 24 414 66.5 665 415 21.2 212 416 1.33 13 417 3.7 37 418 0.6 6 //