MassBank Record: JP001888



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

ACCESSION: JP001888
RECORD_TITLE: CHOLEST-3,5-DIENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA

CH$NAME: CHOLEST-3,5-DIENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H44 CH$EXACT_MASS: 368.34430 CH$SMILES: C(C3([H])4)(C)(C([H])(CC4)C(CCCC(C)C)([H])C)CCC(C3([H])1)([H])C(C)(C2)C(C=CC2)=CC1 CH$IUPAC: InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/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$SPLASH: splash10-05mp-6921000000-3279ad60b13326a18be4 PK$NUM_PEAK: 178 PK$PEAK: m/z int. rel.int. 39 4.8 48 40 1.3 13 41 47.9 479 42 4.9 49 43 78.1 781 45 1.8 18 53 8.4 84 54 1.4 14 55 54.7 547 56 5 50 57 44 440 58 2 20 59 1 10 65 0.47 5 66 2.2 22 67 41.9 419 68 5.1 51 69 30.7 307 70 3 30 71 22.5 225 72 1.3 13 77 16 160 78 6.1 61 79 40.3 403 80 6.9 69 81 85.6 856 82 8.1 81 83 19.5 195 84 1.5 15 85 5 50 89 1 10 90 1 10 91 52.7 527 92 15.4 154 93 46.5 465 94 13.4 134 95 47.2 472 96 4.8 48 97 11.9 119 100 1.1 11 103 4.6 46 104 5.5 55 105 63 630 106 20.6 206 107 57 570 108 21.5 215 109 28.9 289 110 3.5 35 111 7.4 74 112 1.1 11 113 1.2 12 114 1.2 12 115 7.6 76 116 5 50 117 21.8 218 118 10 100 119 28.3 283 120 37.3 373 121 35.5 355 122 9.4 94 123 12.9 129 124 1.7 17 125 2.3 23 127 2.6 26 128 9.2 92 129 15.5 155 130 8.6 86 131 28.9 289 132 8.4 84 133 31.5 315 134 8.9 89 135 25.9 259 136 5.5 55 137 5.4 54 141 4.8 48 142 5.7 57 143 29.6 296 144 11.3 113 145 66.3 663 146 22.9 229 147 82.5 825 148 18.6 186 149 17.9 179 150 3 30 151 4.2 42 152 1.1 11 153 1.7 17 155 3.9 39 156 2.4 24 157 13.2 132 158 11.8 118 159 26.5 265 160 20 200 161 21.4 214 162 6.1 61 163 11.3 113 164 1.6 16 165 2.8 28 167 1.2 12 169 2.3 23 170 1.1 11 171 7.4 74 172 3.5 35 173 7.3 73 174 4.3 43 175 6.5 65 176 2.3 23 177 3.5 35 179 1.5 15 183 1.9 19 184 1 10 185 7.6 76 186 3 30 187 4.1 41 188 1 10 189 2.3 23 190 1 10 191 3.4 34 192 1 10 193 3.7 37 197 2.3 23 198 1.4 14 199 8.6 86 200 4.7 47 201 6.5 65 202 1.6 16 203 1.6 16 205 7.3 73 206 5.3 53 207 1.9 19 211 1 10 212 1.7 17 213 27.7 277 214 7.5 75 215 3.3 33 216 1.4 14 217 3.6 36 218 2.1 21 219 2.6 26 227 2.8 28 228 6.6 66 229 3.8 38 230 1 10 231 1.1 11 232 1.2 12 239 1.1 11 241 2.4 24 242 1.1 11 245 5 50 246 5 50 247 36.9 369 248 8.5 85 249 1.4 14 254 1.2 12 255 28.7 287 256 6.4 64 257 1.3 13 258 1.2 12 259 4.4 44 260 25.5 255 261 8.8 88 262 1.8 18 274 2.2 22 275 1.3 13 283 3.1 31 284 1.3 13 314 1 10 326 4 40 327 1.3 13 339 2.2 22 340 1.3 13 353 31.1 311 354 9.1 91 355 1.5 15 367 2.6 26 368 99.99 999 369 31.5 315 370 4.8 48 //