ACCESSION: MSBNK-Nihon_Univ-NU000056
RECORD_TITLE: 3beta,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$NAME: 3beta,6alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0030
CH$LINK: INCHIKEY BWDRDVHYVJQWBO-JKZXFRSXSA-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 351.7 C

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

PK$SPLASH: splash10-053e-6942000000-dd73e772cfb308e1fff9
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  18.0000 63.1401 89
  28.0000 49.0798 69
  29.0000 60.2562 85
  39.0000 19.3084 27
  41.0000 171.3990 242
  43.0000 152.5269 215
  44.0000 20.7603 29
  45.0000 18.5149 26
  53.0000 47.3480 67
  55.0000 385.9500 545
  56.0000 28.1791 40
  57.0000 72.8149 103
  59.0000 67.8344 96
  67.0000 232.7760 329
  68.0000 107.1289 151
  69.0000 156.3965 221
  70.0000 19.4541 27
  71.0000 24.1447 34
  73.0000 85.0952 120
  74.0000 61.3388 87
  77.0000 53.7704 76
  79.0000 202.8932 287
  80.0000 52.4139 74
  81.0000 377.4905 533
  82.0000 84.6924 120
  83.0000 139.7217 197
  84.0000 20.0973 28
  85.0000 73.4741 104
  87.0000 52.3407 74
  91.0000 130.5786 184
  92.0000 36.5112 52
  93.0000 275.5617 389
  94.0000 165.2344 233
  95.0000 707.1295 999
  96.0000 103.6499 146
  97.0000 73.1323 103
  99.0000 32.9414 47
  105.0000 167.2364 236
  106.0000 68.2739 96
  107.0000 252.6613 357
  108.0000 163.1959 231
  109.0000 280.2248 396
  110.0000 78.4790 111
  111.0000 51.7952 73
  115.0000 66.2964 94
  117.0000 41.5809 59
  118.0000 76.4404 108
  119.0000 137.8174 195
  120.0000 111.5357 158
  121.0000 208.3863 294
  122.0000 210.2784 297
  123.0000 302.8444 428
  124.0000 105.4566 149
  125.0000 49.5147 70
  127.0000 22.8324 32
  129.0000 22.1648 31
  131.0000 79.4678 112
  132.0000 33.6952 48
  133.0000 131.4209 186
  134.0000 75.7202 107
  135.0000 148.4620 210
  136.0000 58.4625 83
  137.0900 65.3495 92
  138.0000 37.6998 53
  139.0000 21.6201 31
  140.0000 41.0713 58
  141.0000 266.5529 377
  142.0000 55.7998 79
  143.0000 82.1167 116
  144.0000 24.4170 34
  145.0000 125.5005 177
  146.0000 58.2824 82
  147.0000 145.5689 206
  148.0000 61.1534 86
  149.0000 88.2324 125
  150.0000 30.6175 43
  151.0000 36.3708 51
  152.0000 18.8186 27
  154.0000 248.0348 350
  155.0000 52.2712 74
  157.0000 49.6498 70
  158.0000 42.2187 60
  159.0000 93.3227 132
  160.0000 38.7077 55
  161.0000 127.4292 180
  162.0000 48.1613 68
  163.0000 96.1792 136
  164.0000 89.0381 126
  165.0000 87.0483 123
  171.0000 42.7177 60
  172.0000 19.4984 28
  173.0000 69.2138 98
  174.0000 26.9965 38
  175.0000 63.1065 89
  176.0000 37.9783 54
  177.0000 44.3183 63
  178.0000 23.3596 33
  180.0000 38.5351 54
  181.0000 21.9772 31
  182.0000 26.8523 38
  185.0000 35.2371 50
  187.0000 41.4108 59
  188.0000 20.5451 29
  189.0000 47.0870 67
  190.0000 21.1158 30
  191.0000 22.0100 31
  195.0000 18.6149 26
  199.0000 62.9013 89
  200.0000 18.6996 26
  201.0000 38.0424 54
  203.0000 36.4799 52
  208.0000 22.1877 31
  213.0000 298.7917 422
  214.0000 81.6162 115
  215.0000 89.0015 126
  216.0000 64.4340 91
  217.0000 113.1226 160
  218.0000 30.0117 42
  219.0000 44.6723 63
  222.0000 21.6880 31
  227.0000 26.7661 38
  228.0000 57.4249 81
  229.0000 49.3194 70
  230.0000 18.9353 27
  231.0000 328.1252 464
  232.0000 261.3771 369
  233.0000 118.2373 167
  234.0000 73.3642 104
  235.0000 23.7693 34
  245.0000 25.3005 36
  246.0000 163.7208 231
  247.0000 56.9145 80
  248.0000 86.1450 122
  249.0000 167.5049 237
  250.0000 151.2818 214
  251.0000 30.1040 43
  255.0000 80.7739 114
  256.0000 19.2947 27
  259.0000 28.3874 40
  260.0000 18.6782 26
  262.0000 41.2979 58
  263.0000 31.1675 44
  264.0000 195.1051 276
  265.0000 44.6174 63
  273.0000 125.9644 178
  274.0000 38.6695 55
  289.0000 18.3387 26
  315.0000 39.9604 56
  329.0000 24.4773 35
  339.0000 20.3361 29
  355.0000 92.6636 131
  356.0000 37.5839 53
  357.0000 95.4346 135
  358.0000 25.9605 37
  370.0000 143.7745 203
  371.0000 48.1826 68
  373.0000 96.7163 137
  374.0000 27.1095 38
  375.0000 18.1472 26
  388.0000 661.9024 935
  389.0000 197.1803 279
  390.0000 34.4093 49
  406.0000 22.2060 31
//