ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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$IUPAC: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20?,21-,22+,23-,24+,25-,27-,28+,29-,30-/m0/s1
CH$LINK: INCHIKEY MQYXUWHLBZFQQO-DWAGTTPDSA-N
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
//
