ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002860
RECORD_TITLE: STIGMASTEROL; 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$NAME: STIGMASTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₈O
CH$EXACT_MASS: 412.37052
CH$SMILES: CC(C4([H])C(C=CC([H])(CC)C(C)C)([H])C)(C([H])1CC4)CCC(C3(C)2)(C([H])(CC=C2CC([H])(O)CC3)1)[H]
CH$IUPAC: InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: INCHIKEY HCXVJBMSMIARIN-PHZDYDNGSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a59-9720000000-02211a4df6ec5c313295
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  29 8.12 81
  41 32.68 327
  43 38.7 387
  53 3.08 31
  55 99.99 999
  57 20.58 206
  67 23.89 239
  68 2.75 28
  69 51.77 518
  70 4.61 46
  71 13.54 135
  77 5.94 59
  79 23.39 234
  80 3.27 33
  81 58.73 587
  82 12.16 122
  83 72.24 722
  84 6.66 67
  85 7.04 70
  91 22.11 221
  92 4.15 42
  93 27.5 275
  94 7.47 75
  95 32.47 325
  96 7.99 80
  97 42.33 423
  98 2.87 29
  105 25.71 257
  106 4.17 42
  107 30.29 303
  108 5.17 52
  109 20.12 201
  110 6.51 65
  111 4.28 43
  117 6.54 65
  118 2.35 24
  119 19.23 192
  120 8.49 85
  121 17.86 179
  122 4.51 45
  123 23.31 233
  124 5.57 56
  125 2.27 23
  129 4.12 41
  131 11.17 112
  132 2.97 30
  133 27.55 276
  134 5.13 51
  135 15.42 154
  137 11.57 116
  139 8.99 90
  143 6.58 66
  144 2.55 26
  145 25.66 257
  146 5.29 53
  147 21.48 215
  148 2.91 29
  149 9 90
  151 12.34 123
  157 6.97 70
  158 6.21 62
  159 28.22 282
  160 6.42 64
  161 14.53 145
  162 2.87 29
  163 11.36 114
  166 3.6 36
  171 4.04 40
  173 9.79 98
  174 2.15 22
  175 7.56 76
  176 3.05 31
  177 5.5 55
  178 2.1 21
  185 5.56 56
  187 6.24 62
  189 3.43 34
  191 2.44 24
  199 7.46 75
  201 3.35 34
  203 2.72 27
  211 3.25 33
  213 15.48 155
  214 3.62 36
  215 7.68 77
  217 4.51 45
  227 3.74 37
  228 2.67 27
  229 6.83 68
  230 2.37 24
  231 6.01 60
  239 2.58 26
  241 3.82 38
  245 2.34 23
  253 4.62 46
  254 2.28 23
  255 36.71 367
  256 8.14 81
  257 3.05 31
  258 6.01 60
  267 3.13 31
  270 4.71 47
  271 24.41 244
  272 11 110
  273 10.91 109
  281 3.2 32
  282 2.46 25
  283 4.68 47
  285 3.9 39
  299 4.75 48
  300 15.96 160
  301 6.18 62
  314 5.02 50
  351 11.49 115
  352 5.58 56
  369 11.67 117
  370 2.11 21
  379 2.93 29
  394 3.63 36
  397 3.36 34
  412 27.72 277
  413 9.01 90
  414 3.59 36
//