ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004519
RECORD_TITLE: 5-ALPHA-CHOLESTAN-3-BETA-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$NAME: 5-ALPHA-CHOLESTAN-3-BETA-YL BENZOATE
CH$NAME: CHOLESTANYL 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 5808-11-7
CH$LINK: INCHIKEY YVXZAWFNDQLXBU-BUTIHPCESA-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$SPLASH: splash10-0aou-9841000000-57a75ee8904bc6bbaf91
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  39 5.61 56
  40 11.01 110
  41 37.68 377
  42 4.35 44
  43 56.48 565
  44 4.14 41
  50 2.05 21
  51 6.24 62
  53 4.4 44
  54 1.96 20
  55 47.34 473
  56 8.13 81
  57 31.76 318
  58 1.41 14
  65 2.17 22
  66 1.24 12
  67 34.16 342
  68 9.48 95
  69 28.69 287
  70 4.5 45
  71 12.98 130
  76 1.25 13
  77 31.31 313
  78 4.6 46
  79 32.66 327
  80 6.91 69
  81 51.84 518
  82 9.1 91
  83 16.07 161
  84 1.65 17
  85 2.79 28
  91 24 240
  92 7.59 76
  93 38.95 390
  94 14.1 141
  95 42.62 426
  96 5.26 53
  97 10.7 107
  104 3.2 32
  105 95.81 958
  106 25.27 253
  107 44.12 441
  108 27.85 279
  109 23.53 235
  110 3.42 34
  111 8.31 83
  115 1.52 15
  117 4.28 43
  118 2.9 29
  119 20.76 208
  120 11.43 114
  121 26.79 268
  122 15.51 155
  123 25.65 257
  124 3.24 32
  125 2.05 21
  129 1.23 12
  131 6.58 66
  132 2.51 25
  133 16.45 165
  134 9.97 100
  135 16.96 170
  136 7.19 72
  137 4.06 41
  143 1.17 12
  145 15.81 158
  146 6 60
  147 35.51 355
  148 10.01 100
  149 12.55 126
  150 2.18 22
  151 1.72 17
  152 1.54 15
  159 9.06 91
  160 7.66 77
  161 13.07 131
  162 7.54 75
  163 5.94 59
  165 1.35 14
  173 8.5 85
  174 4.15 42
  175 5.86 59
  176 6.64 66
  177 2.65 27
  187 5.93 59
  188 5.15 52
  189 4.42 44
  190 1.17 12
  191 1.29 13
  193 1.13 11
  199 1.48 15
  201 26.88 269
  202 8.5 85
  203 5.75 58
  204 1.19 12
  206 1.08 11
  208 1.29 13
  215 99.99 999
  216 52.81 528
  217 23.3 233
  218 3.65 37
  219 1.07 11
  229 3.12 31
  230 19.21 192
  231 6.91 69
  232 1.34 13
  243 1.2 12
  244 1.42 14
  245 1.14 11
  247 1.63 16
  255 1.53 15
  256 1.69 17
  257 13.87 139
  258 2.78 28
  260 2.23 22
  261 1.52 15
  262 8.28 83
  263 1.96 20
  274 1.85 19
  275 2.06 21
  285 1.28 13
  288 1.98 20
  301 1.16 12
  314 1.17 12
  315 1.38 14
  316 7.51 75
  317 1.91 19
  328 2.27 23
  329 1 10
  337 7.75 78
  338 4.67 47
  355 23.84 238
  356 6.95 70
  370 54.76 548
  371 17.46 175
  372 2.72 27
  373 0.33 3
  377 0.49 5
  378 0.27 3
  387 0.19 2
  477 0.81 8
  478 0.3 3
  490 0.3 3
  491 0.21 2
  492 2.12 21
  493 0.82 8
//