ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005753
RECORD_TITLE: SITOSTEROL; 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$NAME: SITOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₅₀O
CH$EXACT_MASS: 414.38617
CH$SMILES: CC(C4([H])C(CCC([H])(CC)C(C)C)([H])C)(C([H])1CC4)CCC(C3(C)2)(C([H])(CC=C2CC([H])(O)CC3)1)[H]
CH$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$LINK: CAS 83-46-5
CH$LINK: INCHIKEY KZJWDPNRJALLNS-VJSFXXLFSA-N
CH$LINK: COMPTOX DTXSID5022481

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$SPLASH: splash10-0a4l-9822000000-2be95863c114e7cd2597
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
  17 1.8 18
  18 6.5 65
  27 7.7 77
  28 7.1 71
  29 19.6 196
  36 2.6 26
  39 5.8 58
  40 1.5 15
  41 53.3 533
  42 10.2 102
  43 99.99 999
  44 5.1 51
  53 8.2 82
  54 1.9 19
  55 70.2 702
  56 7.2 72
  57 53.7 537
  58 2.7 27
  65 3.8 38
  66 1.8 18
  67 22.8 228
  68 5.3 53
  69 41.7 417
  70 4 40
  71 19.5 195
  72 1.1 11
  73 1.2 12
  77 11.4 114
  78 3.1 31
  79 26 260
  80 4.9 49
  81 43.7 437
  82 6.8 68
  83 21.3 213
  84 3 30
  85 20.9 209
  86 1.4 14
  91 35.2 352
  92 9.1 91
  93 28 280
  94 9.8 98
  95 39.2 392
  96 5.2 52
  97 14.1 141
  98 1.7 17
  99 2.4 24
  103 2.6 26
  104 2.6 26
  105 42.7 427
  106 11.7 117
  107 42.1 421
  108 9.8 98
  109 21 210
  110 3.7 37
  111 7.7 77
  115 4.2 42
  116 2.7 27
  117 13.9 139
  118 7.3 73
  119 28.3 283
  120 19.2 192
  121 22.4 224
  122 5.2 52
  123 11 110
  124 5.1 51
  125 5.7 57
  128 4.2 42
  129 7.6 76
  130 4.7 47
  131 20.7 207
  132 6.8 68
  133 26.6 266
  134 9.1 91
  135 19.3 193
  136 5.1 51
  137 5.8 58
  138 2.8 28
  139 2.1 21
  141 2.6 26
  142 2.7 27
  143 14.1 141
  144 7.1 71
  145 35.2 352
  146 9.7 97
  147 20.8 208
  148 6 60
  149 11.2 112
  150 2.4 24
  151 4.3 43
  152 1.4 14
  155 2.1 21
  156 1.5 15
  157 9.3 93
  158 1.14 11
  159 25.2 252
  160 13.8 138
  161 21.6 216
  162 5.5 55
  163 15.7 157
  164 3.1 31
  165 2.3 23
  169 2.3 23
  170 1.1 11
  171 8.1 81
  172 3.4 34
  173 12.7 127
  174 4.5 45
  175 6.8 68
  176 3.3 33
  177 6 60
  178 8 80
  179 2.7 27
  183 1.9 19
  184 1.1 11
  185 7.7 77
  186 4 40
  187 7.7 77
  188 2.4 24
  189 3.9 39
  190 1.6 16
  191 5.1 51
  192 1.4 14
  193 1.2 12
  197 2.6 26
  198 1.2 12
  199 9.3 93
  200 3.2 32
  201 5.5 55
  202 1.8 18
  203 2.7 27
  205 3.6 36
  207 4.3 43
  211 2.8 28
  212 1.3 13
  213 22.9 229
  214 7.4 74
  215 7.3 73
  216 2 20
  217 3.2 32
  218 1.3 13
  219 2.1 21
  221 1.6 16
  225 1.2 12
  227 4.2 42
  228 6.6 66
  229 9.9 99
  230 2.8 28
  231 13.5 135
  232 4.4 44
  233 2.6 26
  234 2 20
  235 1.2 12
  239 2.2 22
  241 3.1 31
  242 1.1 11
  243 1.2 12
  245 1.7 17
  246 3.4 34
  247 2.3 23
  248 1.3 13
  253 1.9 19
  254 1.6 16
  255 19.6 196
  256 4.6 46
  257 2.1 21
  258 1.1 11
  259 1.2 12
  261 1.3 13
  271 3.9 39
  272 3 30
  273 14.3 143
  274 4 40
  275 6.6 66
  276 2.2 22
  281 4.9 49
  282 1.5 15
  283 2.2 22
  288 2 20
  289 2.5 25
  290 1.1 11
  296 2.8 28
  297 1.2 12
  299 3.8 38
  300 2.1 21
  301 1.9 19
  302 7.1 71
  303 27.1 271
  304 6.3 63
  314 16.3 163
  315 5.1 51
  316 1.2 12
  328 1.4 14
  329 18.8 188
  330 5.2 52
  341 1.4 14
  342 1.5 15
  367 1.3 13
  368 1.1 11
  370 1.1 11
  381 15.3 153
  382 5.4 54
  383 1.3 13
  394 1.2 12
  395 1.1 11
  396 27.6 276
  397 10.2 102
  398 2.2 22
  399 16.4 164
  400 6 60
  401 1.1 11
  412 3.8 38
  413 1.9 19
  414 50 500
  415 16.9 169
  416 2.9 29
//