ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005751
RECORD_TITLE: SITOSTEROL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: SITOSTEROL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₅₂O₂
CH$EXACT_MASS: 456.39673
CH$SMILES: C(C41C)(CCC1(C(C(CC4)3[H])([H])CC=C(C3(C)2)CC([H])(CC2)OC(C)=O)[H])(C(CCC([H])(C(C)C)CC)([H])C)[H]
CH$IUPAC: InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
CH$LINK: INCHIKEY PBWOIPCULUXTNY-LBKBYZTLSA-N
CH$LINK: COMPTOX DTXSID70894094

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-052e-8911000000-a1423f04b3cb6b0b2fdc
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  27 4.5 45
  29 13.8 138
  41 32.5 325
  43 99.99 999
  55 47.7 477
  57 43.5 435
  67 26.2 262
  69 28.6 286
  71 23.4 234
  77 5.4 54
  79 20.4 204
  81 58.7 587
  82 5.1 51
  83 14.7 147
  85 18.4 184
  91 22.1 221
  92 7 70
  93 28.2 282
  94 8.4 84
  95 33.6 336
  97 11.9 119
  105 31.1 311
  106 11.8 118
  107 33.1 331
  108 13.1 131
  109 19.1 191
  111 8.6 86
  117 10.2 102
  118 6.3 63
  119 17.9 179
  120 22.1 221
  121 23.1 231
  122 6 60
  123 9.3 93
  127 3.4 34
  129 5.6 56
  130 4 40
  131 14.6 146
  132 4.8 48
  133 22.1 221
  134 6.4 64
  135 15.7 157
  136 4.8 48
  137 3.9 39
  143 14.2 142
  144 6.4 64
  145 35.8 358
  146 15.6 156
  147 52 520
  148 11.7 117
  149 11.2 112
  157 8.2 82
  158 7.5 75
  159 17 170
  160 12.7 127
  161 12.6 126
  162 4.7 47
  163 8.6 86
  171 3.9 39
  173 6.2 62
  175 6.5 65
  177 5.9 59
  185 4.4 44
  187 3.4 34
  191 3.4 34
  199 5.3 53
  200 4.1 41
  201 4 40
  213 14.9 149
  214 4.7 47
  215 4.1 41
  228 4.5 45
  255 16.1 161
  256 3.7 37
  274 4.1 41
  275 10.8 108
  276 4.2 42
  288 12.2 122
  289 3.8 38
  381 12.2 122
  382 4.7 47
  396 61.9 619
  397 21.8 218
  398 4.3 43
//