ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011090
RECORD_TITLE: BETA-SITOSTANYL 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$NAME: BETA-SITOSTANYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₅₄O₂
CH$EXACT_MASS: 458.41238
CH$SMILES: C(C4)(C([H])(C(C(C)3C4)(CCC3(C(CCC([H])(C(C)C)CC)([H])C)[H])[H])2)([H])C(C([H])1CC2)(C)CCC(OC(C)=O)([H])C1
CH$IUPAC: InChI=1S/C31H54O2/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/h20-21,23-29H,8-19H2,1-7H3/t21-,23-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1
CH$LINK: INCHIKEY UOLJGJFAVGOXAH-FATFFRGYSA-N
CH$LINK: COMPTOX DTXSID50178309

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$SPLASH: splash10-0aou-9530000000-b5c33d893655b5e09c7b
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  40 2.93 29
  41 43.7 437
  42 9.51 95
  43 99.99 999
  44 5.71 57
  45 2.9 29
  47 3.03 30
  48 1.48 15
  53 5.4 54
  54 3.69 37
  55 62.8 628
  56 8.09 81
  57 56.81 568
  58 2.6 26
  61 6.84 68
  65 1.6 16
  66 1.29 13
  67 30.8 308
  68 10.48 105
  69 41.01 410
  70 5.19 52
  71 17.69 177
  73 5 50
  75 8.38 84
  77 7.09 71
  78 2.39 24
  79 28.14 281
  80 6.2 62
  81 53.91 539
  82 9.2 92
  83 17.53 175
  84 4.44 44
  85 17.6 176
  86 1.21 12
  91 18.72 187
  92 5.84 58
  93 37.51 375
  94 13.33 133
  95 41.7 417
  96 5 50
  97 12.41 124
  98 6.83 68
  99 2.54 25
  104 2 20
  105 20.53 205
  106 14.21 142
  107 47.63 476
  108 21 210
  109 22.91 229
  110 3.74 37
  111 8.29 83
  117 5.09 51
  118 2.43 24
  119 16.83 168
  120 10.1 101
  121 23.42 234
  122 10.64 106
  123 16.22 162
  124 2.3 23
  125 2.54 25
  129 2.09 21
  131 5.43 54
  132 2.81 28
  133 14.4 144
  134 6.71 67
  135 16.7 167
  136 5.83 58
  137 4.91 49
  138 1.5 15
  145 12.94 129
  146 4.29 43
  147 36.08 361
  149 13.21 132
  150 2 20
  151 2.09 21
  159 6.1 61
  160 4.84 48
  161 11.09 111
  162 5.8 58
  163 5.31 53
  173 5.3 53
  174 3.23 32
  175 4.6 46
  176 3.41 34
  177 2.1 21
  187 4.13 41
  188 3.68 37
  189 3.52 35
  191 1.81 18
  197 1.19 12
  199 1.3 13
  201 15.82 158
  202 4.92 49
  203 3.88 39
  215 79.61 796
  216 41.11 411
  217 23.7 237
  218 4.09 41
  229 2.58 26
  230 23.33 233
  231 7 70
  236 1.29 13
  244 1.6 16
  248 1.41 14
  256 1.71 17
  257 6.2 62
  258 1.41 14
  261 2.69 27
  275 19.63 196
  276 22.3 223
  277 4.09 41
  285 2.4 24
  290 8.71 87
  291 2.52 25
  344 3 30
  356 1.71 17
  383 16.03 160
  384 4.71 47
  398 25.32 253
  399 8.19 82
  400 1.3 13
  443 2.34 23
  458 25.81 258
  459 9.21 92
  460 1.33 13
//