ACCESSION: MSBNK-Nihon_Univ-NU000061
RECORD_TITLE: 3alpha,6alpha,7beta-Trihydroxy-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., Tamura, T., Matsumoto, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. 14. Hyocholic and muricholic acid stereoisomers. J Lipid Res. 30: 1267-1279. PMID:2769078
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3alpha,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: omega-Muricholic Acid Methyl ester
CH$NAME: beta-Hyocholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22-,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0065
CH$LINK: INCHIKEY ZODJZVRYUQWYON-OAQHTDLISA-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 C

MS$FOCUSED_ION: BASE_PEAK 55.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0pca-8963100000-53a613442b50f6cd02e3
PK$NUM_PEAK: 322
PK$PEAK: m/z int. rel.int.
  51.0 26 26
  53.0 170 170
  54.0 44 44
  55.0 999 999
  56.0 77 77
  57.0 240 240
  58.0 26 26
  59.0 186 186
  60.0 33 33
  65.0 65 65
  66.0 39 39
  67.0 538 538
  68.0 163 163
  69.0 374 374
  70.0 103 103
  71.0 81 81
  72.0 6 6
  73.0 215 215
  74.0 167 167
  75.0 23 23
  77.0 193 193
  78.0 47 47
  79.0 454 454
  80.0 108 108
  81.0 780 780
  82.0 163 163
  83.0 301 301
  84.0 50 50
  85.0 117 117
  86.0 18 18
  87.0 94 94
  88.0 12 12
  91.0 410 410
  92.0 94 94
  93.0 596 596
  94.0 253 253
  95.0 920 920
  96.0 149 149
  97.0 148 148
  98.0 41 41
  99.0 72 72
  100.0 12 12
  101.0 30 30
  103.0 26 26
  104.0 22 22
  105.0 337 337
  106.0 106 106
  107.0 458 458
  108.0 188 188
  109.0 337 337
  110.0 88 88
  111.0 91 91
  112.0 34 34
  113.0 26 26
  114.0 8 8
  115.0 152 152
  116.0 28 28
  117.0 91 91
  118.0 48 48
  119.0 259 259
  120.0 108 108
  121.0 305 305
  122.0 115 115
  123.0 225 225
  124.0 83 83
  125.0 123 123
  126.0 36 36
  127.0 26 26
  128.0 39 39
  129.0 62 62
  130.0 28 28
  131.0 160 160
  132.0 68 68
  133.0 261 261
  134.0 105 105
  135.0 257 257
  136.0 99 99
  137.0 148 148
  138.0 86 86
  139.0 54 54
  140.0 34 34
  141.0 110 110
  142.0 54 54
  143.0 95 95
  144.0 47 47
  145.0 208 208
  146.0 81 81
  147.0 243 243
  148.0 102 102
  149.0 156 156
  150.0 88 88
  151.0 68 68
  152.0 29 29
  153.0 29 29
  154.0 80 80
  155.0 73 73
  156.0 54 54
  157.0 113 113
  158.0 61 61
  159.0 186 186
  160.0 79 79
  161.0 193 193
  162.0 86 86
  163.0 124 124
  164.0 57 57
  165.0 41 41
  166.0 19 19
  167.0 26 26
  168.0 58 58
  169.0 66 66
  170.0 25 25
  171.0 95 95
  172.0 46 46
  173.0 119 119
  174.0 72 72
  175.0 156 156
  176.0 80 80
  177.0 117 117
  178.0 44 44
  179.0 43 43
  180.0 29 29
  181.0 26 26
  183.0 47 47
  184.0 23 23
  185.0 80 80
  186.0 41 41
  187.0 102 102
  188.0 47 47
  189.0 97 97
  190.0 50 50
  191.0 50 50
  192.0 34 34
  193.0 34 34
  194.0 43 43
  195.0 55 55
  196.0 18 18
  197.0 72 72
  198.0 50 50
  199.0 101 101
  200.0 43 43
  201.0 146 146
  202.0 73 73
  203.0 79 79
  204.0 30 30
  205.0 39 39
  206.0 22 22
  207.0 51 51
  208.0 110 110
  209.0 65 65
  210.0 47 47
  211.0 149 149
  212.0 62 62
  213.0 105 105
  214.0 54 54
  215.0 156 156
  216.0 63 63
  217.0 99 99
  218.0 55 55
  219.0 43 43
  220.0 23 23
  221.0 33 33
  222.0 17 17
  223.0 25 25
  224.0 4 4
  225.0 44 44
  226.0 55 55
  227.0 58 58
  228.0 30 30
  229.0 214 214
  230.0 146 146
  231.0 119 119
  232.0 57 57
  233.0 52 52
  234.0 23 23
  235.0 21 21
  236.0 3 3
  237.0 15 15
  238.0 12 12
  239.0 68 68
  240.0 34 34
  241.0 46 46
  242.0 22 22
  243.0 87 87
  244.0 197 197
  245.0 95 95
  246.0 32 32
  247.0 92 92
  248.0 186 186
  249.0 101 101
  250.0 38 38
  251.0 32 32
  252.0 15 15
  253.0 158 158
  254.0 39 39
  255.0 29 29
  256.0 23 23
  257.0 58 58
  258.0 80 80
  259.0 37 37
  260.0 23 23
  261.0 34 34
  262.0 179 179
  263.0 56 56
  264.0 25 25
  265.0 30 30
  266.0 59 59
  267.0 23 23
  268.0 6 6
  269.0 30 30
  270.0 34 34
  271.0 675 675
  272.0 160 160
  273.0 40 40
  274.0 26 26
  275.0 29 29
  276.0 28 28
  277.0 22 22
  278.0 36 36
  279.0 37 37
  280.0 72 72
  281.0 56 56
  282.0 15 15
  283.0 15 15
  284.0 6 6
  285.0 17 17
  286.0 11 11
  287.0 34 34
  288.0 33 33
  289.0 146 146
  290.0 61 61
  291.0 37 37
  292.0 45 45
  293.0 22 22
  294.0 15 15
  295.0 28 28
  296.0 7 7
  297.0 11 11
  298.0 14 14
  299.0 34 34
  300.0 22 22
  301.0 17 17
  302.0 34 34
  303.0 44 44
  304.0 23 23
  305.0 26 26
  306.0 7 7
  308.0 26 26
  309.0 17 17
  310.0 11 11
  311.0 19 19
  312.0 23 23
  313.0 92 92
  314.0 66 66
  316.0 15 15
  317.0 14 14
  318.0 8 8
  319.0 11 11
  321.0 20 20
  324.0 3 3
  325.0 13 13
  326.0 22 22
  327.0 51 51
  328.0 44 44
  329.0 28 28
  330.0 23 23
  331.0 76 76
  332.0 33 33
  333.0 10 10
  335.0 3 3
  337.0 34 34
  338.0 14 14
  339.0 29 29
  340.0 15 15
  341.0 17 17
  342.0 15 15
  343.0 26 26
  344.0 23 23
  345.0 15 15
  346.0 30 30
  347.0 18 18
  348.0 4 4
  349.0 12 12
  350.0 6 6
  353.0 92 92
  354.0 65 65
  355.0 114 114
  356.0 45 45
  357.0 34 34
  358.0 51 51
  359.0 15 15
  360.0 15 15
  362.0 6 6
  368.0 231 231
  369.0 80 80
  370.0 23 23
  371.0 161 161
  372.0 61 61
  373.0 59 59
  374.0 23 23
  375.0 7 7
  384.0 8 8
  385.0 12 12
  386.0 832 832
  387.0 238 238
  388.0 45 45
  389.0 39 39
  390.0 15 15
  391.0 18 18
  392.0 8 8
  402.0 21 21
  403.0 11 11
  404.0 744 744
  405.0 209 209
  406.0 36 36
  407.0 4 4
  412.0 3 3
  416.0 3 3
  420.0 21 21
  421.0 4 4
  422.0 58 58
  423.0 19 19
  432.0 3 3
//