ACCESSION: MSBNK-Nihon_Univ-NU000057
RECORD_TITLE: 3beta,6beta-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$NAME: 3beta,6beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0031
CH$LINK: INCHIKEY BWDRDVHYVJQWBO-MGUHFAAZSA-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 297.8 C

MS$FOCUSED_ION: BASE_PEAK 388.0000
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001a-5964000000-51dc9915e560b06be46d
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
  17.0000 13.7793 13
  18.0000 69.4226 65
  27.0000 11.1480 10
  28.0000 32.9768 31
  29.0000 43.4079 40
  31.0000 10.7780 10
  39.0000 12.6510 12
  41.0000 125.6015 117
  43.0000 100.4439 93
  44.0000 17.2233 16
  45.0000 12.0340 11
  53.0000 33.1971 31
  55.0000 293.3133 273
  56.0000 20.5095 19
  57.0000 50.7128 47
  59.0000 48.9622 46
  65.0000 11.5390 11
  67.0000 183.4454 171
  68.0000 70.4830 66
  69.0000 118.1710 110
  70.0000 13.5236 13
  71.0000 16.5886 15
  73.0000 67.8245 63
  74.0000 44.1678 41
  77.0000 39.7093 37
  78.0000 13.0136 12
  79.0000 162.1253 151
  81.0000 301.0969 280
  82.0080 56.6596 53
  83.0000 105.9085 99
  84.0000 14.3085 13
  85.0000 51.3495 48
  87.0000 41.1412 38
  88.0000 37.8191 35
  91.0000 116.8149 109
  92.0000 31.3278 29
  93.0000 215.5522 201
  94.0000 104.9652 98
  95.0000 500.4668 466
  96.0000 67.2571 63
  97.0000 73.5798 68
  98.0000 13.6665 13
  99.0000 27.8442 26
  101.0000 11.4297 11
  104.0000 14.4069 13
  105.0000 145.9698 136
  106.0000 75.1871 70
  107.0000 231.0529 215
  108.0000 146.6978 137
  109.0000 240.0040 223
  110.0000 53.8633 50
  111.0000 42.6109 40
  113.0000 11.8502 11
  115.0000 53.4046 50
  117.0000 38.7397 36
  118.0000 35.8620 33
  119.0000 154.1796 144
  120.0000 92.1323 86
  121.0000 156.9872 146
  122.0000 110.0855 102
  123.0000 173.9261 162
  124.0000 84.7970 79
  125.0000 41.2353 38
  127.0000 12.4052 12
  128.0000 11.9131 11
  129.0000 20.2483 19
  130.0000 11.3566 11
  131.0000 85.8801 80
  132.0000 41.8469 39
  133.0000 136.8389 127
  134.0000 98.4156 92
  135.0000 130.8952 122
  136.0000 47.5452 44
  137.0000 53.6096 50
  138.0000 18.5547 17
  139.0000 14.8931 14
  140.0000 16.0160 15
  141.0000 105.1028 98
  142.0000 26.2776 24
  143.0000 73.8986 69
  144.0000 24.9067 23
  145.0000 114.0473 106
  146.0000 98.1936 91
  147.0000 349.5655 325
  148.0000 161.3618 150
  149.0000 90.9094 85
  150.0000 31.3495 29
  151.0000 30.9201 29
  152.0000 11.7237 11
  154.0000 233.6608 217
  155.0000 45.3420 42
  156.0000 11.5016 11
  157.0000 50.1147 47
  158.0000 42.0440 39
  159.0000 101.0368 94
  160.0000 44.6814 42
  161.0000 128.2651 119
  162.0000 37.7742 35
  163.0000 51.0079 47
  164.0000 26.0934 24
  165.0000 30.5174 28
  171.0000 46.0825 43
  172.0000 24.3692 23
  173.0000 82.1957 77
  174.0000 33.4328 31
  175.0000 57.8675 54
  176.0000 34.6379 32
  177.0000 39.1559 36
  178.0000 18.3346 17
  185.0000 38.7298 36
  186.0000 26.6106 25
  187.0000 61.8685 58
  188.0000 25.4072 24
  189.0000 54.8474 51
  190.0000 16.8218 16
  191.0000 19.2850 18
  195.0000 14.7051 14
  197.0000 13.1264 12
  199.0000 61.1767 57
  200.0000 23.3484 22
  201.0000 44.3683 41
  202.0000 28.4552 26
  203.0000 29.3639 27
  204.0000 13.5596 13
  205.0000 11.0738 10
  208.0000 44.4215 41
  209.0000 16.5360 15
  211.0000 12.8129 12
  213.0000 374.6233 349
  214.0000 108.8204 101
  215.0000 107.4399 100
  216.0000 66.7108 62
  217.0000 52.4654 49
  218.0000 20.4041 19
  219.0000 57.7640 54
  220.0000 14.4155 13
  221.0000 11.8123 11
  222.0000 11.0284 10
  227.0000 32.0897 30
  228.0000 241.9416 225
  229.0000 110.7358 103
  230.0000 29.9411 28
  231.0000 269.6715 251
  232.0000 323.0096 301
  233.0000 141.6751 132
  234.0000 95.8166 89
  235.0000 22.1848 21
  241.0000 14.8968 14
  244.0000 12.2501 11
  245.0000 24.3134 23
  246.0000 450.3625 419
  247.0000 121.8265 113
  248.0000 29.9364 28
  249.0000 47.7755 44
  250.0000 27.8855 26
  255.0000 65.8747 61
  256.0000 15.7518 15
  259.0000 13.5783 13
  260.0000 13.4453 13
  261.0000 14.8537 14
  262.0000 63.2647 59
  263.0000 43.2747 40
  264.0000 107.9859 101
  265.0000 35.8721 33
  271.0000 12.2276 11
  273.0000 133.4143 124
  274.0000 40.1526 37
  275.0000 15.1522 14
  289.0000 25.9999 24
  290.0000 15.9121 15
  297.0000 10.8966 10
  303.0000 15.6162 15
  315.0000 27.0232 25
  316.0000 12.3382 11
  323.0000 12.4150 12
  328.0000 11.0870 10
  329.0000 22.0698 21
  330.0000 11.3332 11
  331.0000 18.1648 17
  339.0000 30.1623 28
  341.0000 14.4460 13
  355.0000 93.9966 87
  356.0000 35.1373 33
  357.0000 92.2943 86
  358.0000 26.0796 24
  370.0000 186.1332 173
  371.0000 63.1444 59
  372.0000 17.4912 16
  373.0000 117.3343 109
  374.0000 33.4566 31
  375.0000 20.9178 19
  386.0000 25.5128 24
  388.0000 1073.2920 999
  389.0000 330.7867 308
  390.0000 56.5861 53
  404.0000 11.5369 11
  406.0000 15.1891 14
//