MassBank Record: JP002749



 STIGMASTEROL; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: 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
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 //