ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004520
RECORD_TITLE: 5-ALPHA-CHOLESTAN-3-ALPHA-YL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA

CH$NAME: 5-ALPHA-CHOLESTAN-3-ALPHA-YL BENZOATE
CH$NAME: EPICHOLESTANYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₅₂O₂
CH$EXACT_MASS: 492.39673
CH$SMILES: C(C([H])14)C(OC(=O)c(c5)cccc5)CCC1(C)C(C(CC4)3)CCC(C)(C23)C(C(CCCC(C)C)C)CC2
CH$IUPAC: InChI=1S/C34H52O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-13,23-24,26-31H,9-11,14-22H2,1-5H3/t24-,26+,27-,28?,29?,30?,31?,33+,34-/m1/s1
CH$LINK: CAS 6030-70-2
CH$LINK: INCHIKEY YVXZAWFNDQLXBU-YVYPUYPBSA-N

AC$INSTRUMENT: SHIMADZU QP-1000
AC$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$SPLASH: splash10-0aou-9842000000-26746f83ca49a65ef28f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  39 6.45 65
  40 2.51 25
  41 43.39 434
  42 4.9 49
  43 65.44 654
  44 2.65 27
  50 1.73 17
  51 6.17 62
  53 4.79 48
  54 2.16 22
  55 49.25 493
  56 7.48 75
  57 32.95 330
  58 1.45 15
  65 2.35 24
  66 1.29 13
  67 34.36 344
  68 8.45 85
  69 27.17 272
  70 4.27 43
  71 12.91 129
  76 1.25 13
  77 30.04 300
  78 4.38 44
  79 33.72 337
  80 6.8 68
  81 48.14 481
  82 8.11 81
  83 15.93 159
  84 1.73 17
  85 2.79 28
  91 23.75 238
  92 7.3 73
  93 37.04 370
  94 13.85 139
  95 40.72 407
  96 4.99 50
  97 9.39 94
  104 3.01 30
  105 85.88 859
  106 21.68 217
  107 38.78 388
  108 33.69 337
  109 25.23 252
  110 3.22 32
  111 7.17 72
  115 1.34 13
  117 4.25 43
  118 2.65 27
  119 18.94 189
  120 11.58 116
  121 23.49 235
  122 14.45 145
  123 29.24 292
  124 3.34 33
  125 2.2 22
  127 1 10
  129 1.21 12
  131 6.93 69
  132 2.68 27
  133 17.2 172
  134 14.29 143
  135 21.48 215
  136 7.34 73
  137 4.17 42
  143 1.05 11
  145 14.99 150
  146 5.99 60
  147 32.75 328
  148 10.92 109
  149 13.72 137
  150 2.26 23
  151 2.02 20
  152 1.61 16
  159 9.88 99
  160 7.44 74
  161 15.56 156
  162 9.67 97
  163 6.06 61
  164 1.05 11
  165 1.75 18
  173 9.53 95
  174 4.76 48
  175 7.58 76
  176 6.87 69
  177 3.24 32
  179 1.22 12
  187 6.82 68
  188 5.02 50
  189 5.31 53
  190 1.49 15
  191 1.63 16
  193 1.74 17
  199 1.46 15
  201 22.35 224
  202 7.98 80
  203 7.5 75
  204 1.48 15
  205 1.61 16
  206 1.9 19
  207 1.39 14
  215 99.99 999
  216 48.28 483
  217 23.35 234
  218 3.95 40
  219 2.03 20
  220 1.22 12
  229 3.87 39
  230 19.71 197
  231 9.57 96
  232 1.88 19
  233 1.2 12
  243 1.71 17
  244 2.28 23
  245 2.39 24
  247 2.44 24
  256 2.07 21
  257 22.35 224
  258 4.79 48
  259 1.73 17
  260 3.86 39
  261 2.24 22
  262 7.34 73
  263 1.71 17
  274 3.04 30
  275 3.1 31
  276 1.04 10
  285 1.78 18
  287 1.26 13
  288 1.67 17
  289 1.06 11
  301 2.03 20
  302 1.3 13
  313 1.49 15
  314 2.36 24
  315 2.33 23
  316 10.82 108
  317 2.6 26
  328 2.95 30
  329 2.02 20
  337 3.23 32
  338 1.28 13
  355 38.41 384
  356 10.94 109
  357 1.3 13
  370 72.83 728
  371 27.33 273
  372 4.58 46
  373 0.53 5
  377 0.12 1
  378 0.09 1
  386 0.08 1
  387 0.16 2
  477 0.08 1
  492 0.85 9
  493 0.29 3
//