MassBank Record: JP002091



 LUP-20-EN-3-BETA-OL; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002091
RECORD_TITLE: LUP-20-EN-3-BETA-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: LUP-20-EN-3-BETA-OL CH$NAME: LUPEOL CH$COMPOUND_CLASS: N/A CH$FORMULA: C30H50O CH$EXACT_MASS: 426.38617 CH$SMILES: C(C2)C(C(C)(C)1)(C(C(C3)(C(C)(C(C5)(C)C([H])(C([H])(C4C(C)=C)C(C5)(C)CC4)C3)2)[H])(C)CCC1O)[H] CH$IUPAC: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20?,21-,22+,23-,24+,25-,27-,28+,29-,30-/m0/s1
AC$INSTRUMENT: HITACHI M-52 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-056r-3951300000-50e28f642e0000af5b4b PK$NUM_PEAK: 111 PK$PEAK: m/z int. rel.int. 18 8.6 86 28 3.5 35 43 6.9 69 55 0.52 5 57 5.2 52 67 5.2 52 68 3.5 35 69 2.07 21 70 5.2 52 71 5.2 52 79 3.5 35 80 0.35 4 81 19 190 82 6.9 69 83 8.6 86 85 0.35 4 91 6.9 69 93 12.1 121 94 10.3 103 95 2.93 29 96 6.9 69 97 6.9 69 105 5.2 52 106 0.35 4 107 19 190 108 25.9 259 109 32.8 328 110 1.21 12 111 5.2 52 118 13.8 138 119 10.3 103 120 2.24 22 121 13.8 138 122 22.4 224 123 5.2 52 133 1.03 10 134 10.3 103 135 27.6 276 136 15.5 155 137 1.03 10 139 5.2 52 145 3.5 35 147 13.8 138 148 1.21 12 149 10.3 103 150 3.5 35 151 3.5 35 152 0.35 4 153 3.5 35 159 3.5 35 161 12.1 121 162 0.52 5 163 10.3 103 165 3.5 35 173 5.2 52 175 1.21 12 176 5.2 52 177 6.9 69 178 3.5 35 179 0.35 4 187 12.1 121 188 5.2 52 189 31 310 190 2.07 21 191 17.2 172 192 5.2 52 193 3.5 35 201 0.69 7 203 22.4 224 204 24.1 241 205 15.5 155 206 1.55 16 207 48.3 483 208 17.2 172 209 3.5 35 216 0.86 9 217 6.9 69 218 41.4 414 219 12.1 121 220 1.03 10 221 5.2 52 222 3.5 35 229 5.2 52 230 0.35 4 231 3.5 35 234 12.1 121 235 3.5 35 247 0.52 5 248 3.5 35 257 6.9 69 271 3.5 35 272 0.52 5 297 3.5 35 298 3.5 35 299 5.2 52 314 0.52 5 315 15.5 155 316 13.8 138 317 6.9 69 342 0.35 4 343 3.5 35 344 3.5 35 370 3.5 35 383 0.35 4 393 3.5 35 408 3.5 35 411 12.1 121 412 0.52 5 426 99.99 999 427 34.5 345 428 5.2 52 //