ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000028
RECORD_TITLE: STIGMAST-5-ENE-3BETA-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: STIGMAST-5-ENE-3BETA-OL
CH$NAME: BETA-SITOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₅₀O
CH$EXACT_MASS: 414.38617
CH$SMILES: C(C1=4)C(O)CCC(C)1C(C(CC4)3[H])(CCC(C)(C32[H])C(CC2)C(C)CCC(C(C)C)CC)[H]
CH$IUPAC: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: INCHIKEY KZJWDPNRJALLNS-VJSFXXLFSA-N
CH$LINK: COMPTOX DTXSID5022481

AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-0aor-9810000000-ab4d6cb3490b23c5cb70
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  53 6.81 68
  54 7.15 72
  55 99.99 999
  56 18.48 185
  57 93.95 940
  58 5.62 56
  60 10.39 104
  65 4.42 44
  66 5.53 55
  67 48.63 486
  68 22.14 221
  69 92.67 927
  70 17.88 179
  71 47.61 476
  72 4.08 41
  73 10.39 104
  77 10.22 102
  78 5.45 55
  79 36.03 360
  80 17.03 170
  81 77.17 772
  82 26.06 261
  83 41.48 415
  84 16.95 170
  85 31 310
  91 32.96 330
  92 11.92 119
  93 41.31 413
  94 22.65 227
  95 62.18 622
  96 21.97 220
  97 36.45 365
  98 13.54 135
  99 9.62 96
  104 6.21 62
  105 40.03 400
  106 17.63 176
  107 53.49 535
  108 29.38 294
  109 36.96 370
  110 14.73 147
  111 21.97 220
  112 4.94 49
  113 4.51 45
  115 5.02 50
  117 10.05 101
  118 9.71 97
  119 27.08 271
  120 22.48 225
  121 33.9 339
  122 19.5 195
  123 25.55 256
  124 16.18 162
  125 12.77 128
  127 5.19 52
  128 7.15 72
  129 10.56 106
  130 6.04 60
  131 15.67 157
  132 8.43 84
  133 24.36 244
  134 15.84 158
  135 27.42 274
  136 16.6 166
  137 15.92 159
  138 8.51 85
  139 5.11 51
  143 10.73 107
  144 8.94 89
  145 23.42 234
  146 10.73 107
  147 22.31 223
  148 13.2 132
  149 22.48 225
  150 5.62 56
  151 8 80
  152 5.19 52
  157 9.02 90
  158 9.79 98
  159 19.67 197
  160 15.92 159
  161 22.4 224
  162 8.43 84
  163 19.84 198
  164 5.79 58
  165 13.37 134
  166 6.89 69
  171 8.26 83
  173 11.49 115
  174 4.85 49
  175 7.32 73
  177 7.58 76
  178 13.28 133
  179 4.34 43
  185 8 80
  187 6.89 69
  189 5.19 52
  191 7.06 71
  199 7.41 74
  201 6.21 62
  205 4.08 41
  213 16.26 163
  214 4.85 49
  215 21.55 216
  216 9.45 95
  217 6.98 70
  229 4.77 48
  231 10.22 102
  232 4.17 42
  233 19.93 199
  234 15.41 154
  255 10.3 103
  273 7.41 74
  303 6.04 60
  329 7.15 72
  396 2.72 27
  414 8.43 84
  415 2.69 27
//