ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002090
RECORD_TITLE: STIGMAST-5-EN-3BETA-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$NAME: STIGMAST-5-EN-3BETA-OL
CH$NAME: BETASITOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₅₀O
CH$EXACT_MASS: 414.38617
CH$SMILES: C(C1)C([H])(O)CC(=C([H])4)C1(C([H])(C3([H])C4)CCC(C)(C23[H])C(CC2)([H])C(CCC([H])(CC)C(C)C)([H])C)C
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$INSTRUMENT: HITACHI M-52
AC$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$SPLASH: splash10-03di-5947700000-fe0573c7669e97c469f5
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  18 7.3 73
  28 3.7 37
  41 2.4 24
  43 0.73 7
  55 4.9 49
  57 11 110
  67 3.7 37
  69 0.98 10
  71 9.8 98
  79 2.4 24
  81 11 110
  83 0.73 7
  85 7.3 73
  91 6.1 61
  93 6.1 61
  94 0.24 2
  95 9.8 98
  96 2.4 24
  97 4.9 49
  105 0.49 5
  106 3.7 37
  107 13.4 134
  108 4.9 49
  109 0.61 6
  111 4.9 49
  118 6.1 61
  119 6.1 61
  120 0.73 7
  121 3.7 37
  122 6.1 61
  123 3.7 37
  124 0.37 4
  131 2.4 24
  133 7.3 73
  134 3.7 37
  135 0.73 7
  145 9.8 98
  146 3.7 37
  147 7.3 73
  149 0.49 5
  151 3.7 37
  158 3.7 37
  159 8.5 85
  160 0.73 7
  161 9.8 98
  163 11 110
  171 2.4 24
  173 0.37 4
  174 2.4 24
  175 2.4 24
  177 3.7 37
  178 0.73 7
  179 2.4 24
  185 4.9 49
  186 2.4 24
  187 0.37 4
  191 4.9 49
  192 2.4 24
  199 3.7 37
  200 0.24 2
  201 3.7 37
  203 2.4 24
  205 3.7 37
  213 1.1 11
  214 3.7 37
  215 4.9 49
  217 2.4 24
  227 0.24 2
  228 3.6 36
  229 3.6 36
  231 9.8 98
  232 0.24 2
  233 3.6 36
  234 3.6 36
  246 3.6 36
  255 1.34 13
  271 2.4 24
  272 3.7 37
  273 15.9 159
  274 0.49 5
  275 4.9 49
  300 4.9 49
  301 3.7 37
  302 0.73 7
  303 24.4 244
  304 6.1 61
  329 18.3 183
  330 0.61 6
  341 2.4 24
  354 2.4 24
  381 13.4 134
  382 0.49 5
  396 26.8 268
  397 8.5 85
  399 13.4 134
  400 1.22 12
  401 4.9 49
  412 8.5 85
  414 99.99 999
  415 3.29 33
  416 14.6 146
  417 3.4 34
//