ACCESSION: MSBNK-Nihon_Univ-NU000072
RECORD_TITLE: 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.12.03, 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., Momose, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. XV. Synthesis of 4 beta-hydroxylated bile acids; unique bile acids in human fetal bile [PMID: 2632079]. Chem Pharm Bull. 37: 3323-3329. doi:10.1248/cpb.37.3323
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])C(O)C(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-22(27)29-4)17-8-9-18-16-6-7-20-23(28)21(26)12-14-25(20,3)19(16)11-13-24(17,18)2/h15-21,23,26,28H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0023
CH$LINK: INCHIKEY BJTZAKSSYSISDQ-UGYUPSKXSA-N

AC$INSTRUMENT: JEOL JMS-01SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 160-180 C

MS$FOCUSED_ION: BASE_PEAK 388.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a5l-6953100000-caee4fa83c544c6dc52d
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
  53.0 81 81
  55.0 630 630
  56.0 46 46
  57.0 152 152
  59.0 107 107
  65.0 109 109
  67.0 400 400
  68.0 132 132
  69.0 267 267
  71.0 51 51
  73.0 130 130
  74.0 113 113
  77.0 138 138
  78.0 34 34
  79.0 332 332
  80.0 74 74
  81.0 630 630
  82.0 134 134
  83.0 198 198
  84.0 51 51
  85.0 103 103
  87.0 83 83
  91.0 817 817
  92.0 120 120
  93.0 433 433
  94.0 150 150
  95.0 576 576
  96.0 107 107
  97.0 110 110
  99.0 43 43
  104.0 43 43
  105.0 284 284
  106.0 163 163
  107.0 418 418
  108.0 190 190
  109.0 340 340
  110.0 219 219
  111.0 142 142
  114.0 34 34
  115.0 95 95
  117.0 130 130
  118.0 102 102
  119.0 219 219
  120.0 109 109
  121.0 298 298
  122.0 245 245
  123.0 220 220
  124.0 101 101
  125.0 55 55
  126.0 43 43
  127.0 85 85
  128.0 40 40
  129.0 50 50
  130.0 76 76
  131.0 157 157
  132.0 201 201
  133.0 254 254
  134.0 103 103
  135.0 227 227
  136.0 114 114
  137.0 112 112
  138.0 34 34
  141.0 77 77
  142.0 7 7
  143.0 94 94
  144.0 65 65
  145.0 136 136
  146.0 85 85
  147.0 196 196
  148.0 65 65
  149.0 143 143
  150.0 52 52
  151.0 55 55
  154.0 61 61
  155.0 32 32
  156.0 10 10
  157.0 77 77
  158.0 77 77
  159.0 179 179
  160.0 72 72
  161.0 161 161
  162.0 80 80
  163.0 141 141
  164.0 123 123
  165.0 225 225
  166.0 33 33
  171.0 47 47
  172.0 30 30
  173.0 80 80
  174.0 96 96
  175.0 95 95
  176.0 68 68
  177.0 84 84
  178.0 43 43
  179.0 30 30
  181.0 68 68
  182.0 68 68
  183.0 95 95
  185.0 43 43
  187.0 63 63
  188.0 41 41
  189.0 77 77
  190.0 33 33
  191.0 33 33
  192.0 15 15
  199.0 63 63
  200.0 17 17
  201.0 55 55
  202.0 15 15
  203.0 88 88
  204.0 29 29
  205.0 41 41
  206.0 8 8
  207.0 22 22
  208.0 40 40
  209.0 18 18
  213.0 390 390
  214.0 147 147
  215.0 163 163
  216.0 43 43
  217.0 94 94
  218.0 28 28
  219.0 19 19
  222.0 19 19
  227.0 43 43
  228.0 61 61
  229.0 50 50
  230.0 34 34
  231.0 593 593
  232.0 288 288
  233.0 116 116
  234.0 34 34
  235.0 37 37
  236.0 29 29
  245.0 59 59
  246.0 142 142
  247.0 47 47
  248.0 29 29
  249.0 332 332
  250.0 210 210
  251.0 47 47
  255.0 52 52
  262.0 22 22
  263.0 29 29
  264.0 604 604
  265.0 173 173
  266.0 52 52
  271.0 25 25
  273.0 55 55
  274.0 23 23
  276.0 14 14
  277.0 113 113
  278.0 92 92
  279.0 29 29
  285.0 47 47
  289.0 29 29
  290.0 33 33
  291.0 29 29
  297.0 22 22
  301.0 17 17
  314.0 36 36
  315.0 85 85
  316.0 36 36
  317.0 43 43
  318.0 118 118
  319.0 40 40
  323.0 29 29
  325.0 14 14
  328.0 45 45
  329.0 25 25
  330.0 30 30
  331.0 34 34
  332.0 22 22
  333.0 18 18
  338.0 69 69
  339.0 83 83
  340.0 19 19
  341.0 45 45
  342.0 18 18
  347.0 18 18
  348.0 17 17
  349.0 22 22
  355.0 120 120
  356.0 198 198
  357.0 182 182
  358.0 36 36
  359.0 32 32
  360.0 14 14
  370.0 263 263
  371.0 87 87
  372.0 26 26
  373.0 166 166
  374.0 118 118
  375.0 67 67
  376.0 22 22
  388.0 999 999
  389.0 91 91
  390.0 213 213
  391.0 26 26
  404.0 19 19
  406.0 758 758
  407.0 212 212
  408.0 33 33
  442.0 16 16
//