ACCESSION: MSBNK-Nihon_Univ-NU000054
RECORD_TITLE: 3alpha,6alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.11.11, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Tamaru, T., Chang, F. C., Niwa, T., Goto, J., and Nambara, T. 1993. Potential bile acid metabolites. 20. A new synthetic route to stereoisomeric 3,6-dihydroxy- and 6-hydroxy-5 alpha-cholanoic acids [PMID: 8212086]. Steroids. 58: 362-369. doi:10.1016/0039-128X(93)90039-P
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3alpha,6alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$NAME: Allohyodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(O)CC2)O)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21-,22+,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0028
CH$LINK: INCHIKEY BWDRDVHYVJQWBO-FUWIEVQRSA-N

AC$INSTRUMENT: JEOL DX-303 mass spectrometer
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 249.6 C

MS$FOCUSED_ION: BASE_PEAK 95.0000
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0bud-8942000000-34a2f86bdad5c177dc03
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  40 8.2748 32
  41 129.6387 502
  42 10.1775 39
  43 82.8857 321
  45 10.9557 42
  53 36.6424 142
  54 10.7497 42
  55 231.3234 895
  56 16.2948 63
  57 44.3054 171
  59 44.0811 171
  65 12.3183 48
  66 8.4334 33
  67 137.7198 533
  68 53.8665 208
  69 82.2021 318
  70 9.5336 37
  71 10.8611 42
  73 43.0114 166
  74 35.8108 139
  77 36.6729 142
  78 10.1379 39
  79 114.0381 441
  80 28.1127 109
  81 189.0870 732
  82 40.2618 156
  83 61.6165 238
  84 9.7274 38
  85 30.3008 117
  87 23.6984 92
  91 77.9053 302
  92 20.5199 79
  93 140.6495 544
  94 76.5136 296
  95 258.1056 999
  96 37.7166 146
  97 30.2642 117
  99 14.4302 56
  105 81.1523 314
  106 30.1681 117
  107 121.8262 472
  108 65.9729 255
  109 125.0977 484
  110 32.0693 124
  111 20.4147 79
  115 29.3701 114
  117 23.0651 89
  118 36.4974 141
  119 62.3855 241
  120 49.7253 192
  121 82.6416 320
  122 87.0849 337
  123 109.4727 424
  124 36.0809 140
  125 17.9687 70
  129 12.8829 50
  131 38.6444 150
  132 17.0592 66
  133 61.2564 237
  134 30.3375 117
  135 59.5596 231
  136 19.6517 76
  137 26.1886 101
  138 12.6662 49
  140 12.2085 47
  141 64.9597 251
  142 16.5633 64
  143 38.4414 149
  144 14.1723 55
  145 78.9795 306
  146 26.0406 101
  147 66.4215 257
  148 24.0493 93
  149 35.4293 137
  150 13.2247 51
  151 15.1733 59
  154 90.7959 351
  155 18.1609 70
  157 24.9404 97
  158 22.6714 88
  159 48.1079 186
  160 21.5774 84
  161 48.9562 189
  162 16.4321 64
  163 36.2792 140
  164 67.6025 262
  165 42.0547 163
  171 21.7849 84
  172 9.5016 37
  173 27.5787 107
  174 10.7848 42
  175 26.3152 102
  176 13.4887 52
  177 17.7749 69
  178 9.6587 37
  181 11.7797 46
  182 8.5723 33
  185 18.3608 71
  187 18.4539 71
  188 7.9330 31
  189 15.9637 62
  191 9.0697 35
  199 34.1506 132
  200 10.2157 40
  201 17.8313 69
  203 11.8240 46
  208 9.1979 36
  213 181.7384 703
  214 51.4038 199
  215 44.6914 173
  216 29.8293 115
  217 35.6414 138
  218 9.8907 38
  219 9.5748 37
  227 12.2665 47
  228 41.1743 159
  229 22.7615 88
  231 97.2900 377
  232 81.6650 316
  233 33.7234 131
  234 17.7947 69
  235 7.8368 30
  245 8.2946 32
  246 69.1650 268
  247 21.0937 82
  248 41.0369 159
  249 71.3379 276
  250 43.5790 169
  251 8.5143 33
  255 42.7032 165
  256 10.6277 41
  262 15.4555 60
  263 12.9989 50
  264 68.0420 263
  265 15.9255 62
  273 23.0926 89
  274 9.0591 35
  289 8.3236 32
  315 13.3788 52
  329 13.1072 51
  339 16.1559 63
  355 47.4273 184
  356 16.9936 66
  357 26.4373 102
  370 141.1622 546
  371 46.2127 179
  372 12.4313 48
  373 37.5198 145
  374 10.9496 42
  388 242.8712 940
  389 71.5826 277
  390 12.3946 48
  406 9.3551 36
//