MassBank Record: JP002707



 STIGMASTEROL ACETATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CAS 4651-48-3
AC$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 //