MassBank Record: JP001880



 5-CHOLESTEN-3BETA-YL HEPTAFLUOROBUTYRATE; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: JP001880
RECORD_TITLE: 5-CHOLESTEN-3BETA-YL HEPTAFLUOROBUTYRATE; 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$NAME: 5-CHOLESTEN-3BETA-YL HEPTAFLUOROBUTYRATE CH$NAME: CHOLESTERYL HEPTAFLUOROBUTYRATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C31H45F7O2 CH$EXACT_MASS: 582.33078 CH$SMILES: C(C14)CC(C(CCC(C34)C(C)(C(=CC3)2)CCC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)(C2)[H])1C)C(CCCC(C)C)C CH$IUPAC: InChI=1S/C31H45F7O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-27(20,4)25(22)14-16-28(23,24)5)40-26(39)29(32,33)30(34,35)31(36,37)38/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,27+,28-/m1/s1
AC$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: splash10-014i-5924000000-8e34341609e8159897e7 PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 41 4.2 42 43 9.8 98 53 2.2 22 55 19.8 198 56 2.3 23 57 18.4 184 58 1 10 65 1 10 67 13.7 137 68 2.4 24 69 14.8 148 70 1.4 14 71 9.5 95 77 3.8 38 78 1.3 13 79 12.6 126 80 2.6 26 81 24.5 245 82 3.1 31 83 8.1 81 85 1.9 19 91 14.9 149 92 4.4 44 93 16.5 165 94 5.2 52 95 20 200 96 2.1 21 97 4.6 46 100 1 10 103 1.3 13 104 1.5 15 105 19.1 191 106 6.2 62 107 17.6 176 108 6.6 66 109 10.3 103 110 1.6 16 111 2.8 28 115 1.7 17 116 1.1 11 117 6.8 68 118 3.6 36 119 11.5 115 120 11.2 112 121 10.8 108 122 2.9 29 123 5.5 55 125 1 10 128 2.1 21 129 4.1 41 130 2.5 25 131 10.4 104 132 3.2 32 133 13.6 136 134 4 40 135 10.1 101 136 2.1 21 137 2 20 141 1.3 13 142 1.7 17 143 12 120 144 4.5 45 145 23.9 239 146 6.8 68 147 18.2 182 148 4.4 44 149 5.3 53 150 1.1 11 151 1.4 14 155 1 10 157 6.1 61 158 8.4 84 159 12.6 126 160 7.4 74 161 7.6 76 162 2 20 163 4.3 43 165 1.2 12 169 2.3 23 171 4 40 172 1.8 18 173 4.1 41 174 1.6 16 175 2.1 21 177 1.1 11 185 3.9 39 186 1.4 14 187 2.2 22 191 1.2 12 193 1.4 14 197 1.5 15 199 6 60 200 2.1 21 201 2.5 25 205 2.3 23 206 2.1 21 213 18.1 181 214 6.3 63 215 3.5 35 216 1 10 227 2.1 21 228 8.3 83 229 3 30 241 1.3 13 245 1.3 13 246 1.3 13 247 11.7 117 248 2.9 29 255 11.7 117 256 2.6 26 259 1.3 13 260 9.1 91 261 3.3 33 274 1.1 11 275 4.3 43 276 1.1 11 283 1.5 15 301 1.2 12 326 1.5 15 339 1.2 12 353 15 150 354 4.7 47 368 99.99 999 369 34.4 344 370 6.2 62 427 4.2 42 428 1.9 19 469 2.6 26 567 1.2 12 582 1 10 //