ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011088
RECORD_TITLE: ALPHA-SPINASTEROL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ALPHA-SPINASTEROL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₅₀O₂
CH$EXACT_MASS: 454.38108
CH$SMILES: [H]C(C(C)C)(CC)C=CC([H])(C)C(C1)([H])C(C)(C4)C(C(=C2[H])C([H])(C4)C(C)(C3)C([H])(CC(OC(C)=O)(C3)[H])C2)([H])C1
CH$IUPAC: InChI=1S/C31H50O2/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/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
CH$LINK: INCHIKEY VQLULFBGTFJDEB-LSEHKVPYSA-N

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$SPLASH: splash10-0a59-9621000000-9b7089e39707fe881c00
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  15 1.76 18
  27 4.4 44
  31 1.74 17
  41 34.97 350
  42 2.25 23
  43 46.47 465
  52 2.75 28
  53 4.97 50
  54 1.79 18
  55 85.63 856
  56 5.69 57
  57 19.63 196
  65 3.36 34
  67 29.69 297
  68 4.75 48
  69 49.34 493
  70 4.67 47
  71 10.42 104
  77 8.31 83
  78 2.43 24
  79 29.15 292
  80 4.84 48
  81 99.99 999
  82 9.94 99
  83 59.22 592
  85 11.68 117
  91 28.75 288
  92 5.64 56
  93 34.72 347
  94 11.96 120
  95 41.94 419
  96 8.53 85
  97 17.54 175
  98 2.42 24
  103 2.68 27
  104 1.91 19
  105 39.64 396
  106 6.5 65
  107 38.31 383
  108 6.52 65
  109 24.05 241
  110 4.48 45
  111 4.5 45
  116 1.34 13
  117 12.08 121
  118 3.86 39
  119 20.47 205
  120 7.39 74
  121 18.28 183
  122 6.05 61
  123 14.35 144
  125 1.88 19
  128 2.58 26
  129 6.15 62
  130 3.63 36
  131 14.31 143
  132 4.77 48
  133 20.26 203
  134 5.83 58
  134.5 2.68 27
  135 14.52 145
  136 2.68 27
  137 8.58 86
  138 3.15 32
  139 4.94 49
  141 2.43 24
  142 2.08 21
  143 7.42 74
  144 4.16 42
  145 17.27 173
  146 6.42 64
  147 22.63 226
  148 4.87 49
  149 9.14 91
  150 9.14 91
  151 4.6 46
  155 2.58 26
  156 1.74 17
  157 6.18 62
  158 3.02 30
  159 14.42 144
  160 4.95 50
  161 14.1 141
  162 2.8 28
  163 4.28 43
  164 3.1 31
  165 1.71 17
  166 2.08 21
  169 1.73 17
  170 1.31 13
  171 5.02 50
  172 2.25 23
  173 7.69 77
  174 3.09 31
  175 6.85 69
  176 1.94 19
  177 1.26 13
  178 3.49 35
  179 1.47 15
  184 2.53 25
  185 4.52 45
  187 6.95 70
  188 2.42 24
  189 2.75 28
  197 2.38 24
  198 2.01 20
  199 6.57 66
  200 2.57 26
  201 7.63 76
  203 2.05 21
  211 4.06 41
  213 14.33 143
  214 4 40
  215 4.7 47
  227 4.78 48
  228 7.39 74
  229 13.71 137
  230 2.31 23
  240 2.78 28
  241 6.03 60
  242 1.88 19
  243 1.74 17
  253 10.08 101
  254 3.89 39
  255 32.75 328
  256 6.94 69
  262 2.01 20
  264 2.15 22
  266 1.74 17
  267 1.88 19
  273 5.1 51
  274 2.8 28
  283 2.75 28
  287 2.01 20
  288 9.07 91
  289 2.25 23
  299 2.82 28
  300 2.52 25
  301 1.78 18
  311 1.73 17
  312 3.31 33
  313 42.62 426
  314 12.85 129
  315 11.89 119
  316 2.62 26
  327 3.64 36
  329 2.48 25
  339 1.74 17
  341 4.68 47
  342 6.9 69
  343 2.28 23
  351 5 50
  379 2.31 23
  384 1.74 17
  392 1.74 17
  394 2.67 27
  411 4.95 50
  412 2.16 22
  422 1.74 17
  454 10 100
  455 3.36 34
  456 2.68 27
//