ACCESSION: MSBNK-Nihon_Univ-NU000055
RECORD_TITLE: 3alpha,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$NAME: 3alpha,6beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0029
CH$LINK: INCHIKEY BWDRDVHYVJQWBO-MDNFQYQZSA-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 244.2 C

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

PK$SPLASH: splash10-002k-5964000000-5cd40c292281a07477da
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  18.0000 63.3298 79
  28.0000 31.6596 40
  29.0000 45.0299 56
  41.0000 131.6961 165
  43.0000 106.8832 134
  53.0000 33.6537 42
  55.0000 298.6488 374
  56.0000 22.6028 28
  57.0000 54.0179 68
  59.0000 48.4537 61
  67.0000 185.0704 232
  68.0000 73.9130 92
  69.0000 128.8203 161
  71.0000 19.3941 24
  73.0000 71.1583 89
  74.0000 43.1096 54
  77.0000 42.9804 54
  79.0000 163.1628 204
  80.0000 37.0709 46
  81.0000 292.5615 366
  82.0000 59.1138 74
  83.0000 109.5576 137
  84.0000 16.0028 20
  85.0000 47.4044 59
  87.0000 38.6800 48
  91.0000 117.2236 147
  92.0000 30.8179 39
  93.0000 217.1708 272
  94.0000 111.6043 140
  95.0000 434.6597 544
  96.0000 61.8983 77
  97.0000 73.3475 92
  99.0000 27.2267 34
  104.0000 16.5867 21
  105.0000 147.7697 185
  106.0000 84.7122 106
  107.0000 220.4464 276
  108.0000 158.7194 199
  109.0000 241.8413 303
  110.0000 49.9201 62
  111.0000 42.5030 53
  115.0000 52.4314 66
  117.0000 38.8788 49
  118.0000 39.8256 50
  119.0000 161.4538 202
  120.0000 95.7026 120
  121.0000 156.0298 195
  122.0000 121.8013 152
  123.0000 193.1230 242
  124.0000 102.1968 128
  125.0000 45.0302 56
  129.0000 21.9932 28
  131.0000 93.0049 116
  132.0000 41.5054 52
  133.0000 130.6432 163
  134.0000 87.0926 109
  135.0000 122.8918 154
  136.0000 45.6784 57
  137.0000 53.3447 67
  138.0000 16.9140 21
  140.0000 21.1695 26
  141.0000 81.1559 102
  142.0000 22.6608 28
  143.0000 71.6995 90
  144.0000 25.1571 31
  145.0000 123.2214 154
  146.0000 106.7052 134
  147.0000 343.9939 430
  148.0000 160.8882 201
  149.0000 90.9826 114
  150.0000 35.0560 44
  151.0000 26.7023 33
  154.0000 221.3375 277
  155.0000 46.3740 58
  157.0000 53.4668 67
  158.0000 44.9081 56
  159.0000 109.5902 137
  160.0000 50.2812 63
  161.0000 145.9753 183
  162.0000 37.8305 47
  163.0000 64.4378 81
  164.0000 31.0767 39
  165.0000 30.2540 38
  171.0000 56.8758 71
  172.0000 23.7131 30
  173.0000 73.1562 92
  174.0000 26.9523 34
  175.0000 56.8527 71
  176.0000 29.1389 36
  177.0000 36.8133 46
  178.0000 17.0791 21
  180.0000 18.2988 23
  185.0000 48.3846 61
  186.0000 29.3044 37
  187.0000 66.3988 83
  188.0000 23.0679 29
  189.0000 52.6173 66
  190.0000 15.9502 20
  191.0000 16.4380 21
  193.0000 8.2419 10
  195.0000 15.1346 19
  197.0000 11.9086 15
  199.0000 70.4381 88
  200.0000 25.8697 32
  201.0000 46.1471 58
  202.0000 32.6817 41
  203.0000 29.6592 37
  204.0000 15.2902 19
  205.0000 9.6341 12
  207.0000 11.4275 14
  208.0000 45.2641 57
  209.0000 17.2256 22
  211.0000 13.6710 17
  212.0000 13.4503 17
  213.0000 442.9442 554
  214.0000 149.1654 187
  215.0000 121.2235 152
  216.0000 71.2722 89
  217.0000 45.7949 57
  218.0000 16.9550 21
  219.0000 29.6653 37
  220.0000 8.6613 11
  221.0000 15.4187 19
  222.0000 14.5512 18
  227.0000 36.6282 46
  228.0000 591.1214 740
  229.0000 176.9445 221
  230.0000 34.1725 43
  231.0000 226.8958 284
  232.0000 243.3549 304
  233.0000 125.2030 157
  234.0000 53.7633 67
  235.0000 15.3854 19
  241.0000 15.0723 19
  242.0000 10.1887 13
  243.0000 10.1323 13
  244.0000 11.7599 15
  245.0000 24.5010 31
  246.0000 370.1821 463
  247.0000 98.4736 123
  248.0000 28.5321 36
  249.0000 63.9290 80
  250.0000 29.8204 37
  251.0000 8.4154 11
  255.0000 72.8103 91
  256.0000 17.0366 21
  257.0000 10.0636 13
  259.0000 8.2376 10
  260.0000 8.5733 11
  261.0000 14.4457 18
  262.0000 75.9150 95
  263.0000 45.7382 57
  264.0000 80.8670 101
  265.0000 42.5417 53
  266.0000 10.8530 14
  271.0000 11.4226 14
  273.0000 95.8247 120
  274.0000 36.0432 45
  275.0000 15.9420 20
  283.0000 10.7739 13
  288.0000 8.5253 11
  289.0000 24.9831 31
  290.0000 13.0904 16
  297.0000 10.9168 14
  301.0000 13.2008 17
  302.0000 7.9973 10
  303.0000 13.2222 17
  313.0000 10.2485 13
  315.0000 29.9791 38
  316.0000 17.6810 22
  323.0000 15.7391 20
  328.0000 9.7472 12
  329.0000 25.6179 32
  330.0000 14.0426 18
  331.0000 15.5743 19
  339.0000 43.1564 54
  340.0000 13.1197 16
  341.0000 20.1443 25
  342.0000 10.5806 13
  355.0000 140.4211 176
  356.0000 46.2043 58
  357.0000 118.4647 148
  358.0000 34.5926 43
  359.0000 11.3878 14
  370.0000 473.5513 592
  371.0000 152.5183 191
  372.0000 31.3361 39
  373.0000 104.2109 130
  374.0000 30.0793 38
  386.0000 23.7561 30
  388.0000 798.4662 999
  389.0000 241.9593 303
  390.0000 39.8124 50
  391.0000 8.8993 11
  404.0000 13.4360 17
  406.0000 10.8479 14
//