ACCESSION: MSBNK-Nihon_Univ-NU000063
RECORD_TITLE: 3alpha,6beta,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$NAME: 3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: beta-Muricholic 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 BBA0067
CH$LINK: NIKKAJI J468.265C
CH$LINK: INCHIKEY ZODJZVRYUQWYON-OPKNLNMWSA-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 180 C

MS$FOCUSED_ION: BASE_PEAK 404.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0pbj-9843200000-ceed0c137d27500dfcb8
PK$NUM_PEAK: 304
PK$PEAK: m/z int. rel.int.
  51.0 19 19
  53.0 102 102
  54.0 32 32
  55.0 634 634
  56.0 65 65
  57.0 178 178
  58.0 19 19
  59.0 109 109
  60.0 43 43
  65.0 45 45
  66.0 23 23
  67.0 331 331
  68.0 101 101
  69.0 252 252
  70.0 74 74
  71.0 72 72
  73.0 154 154
  74.0 96 96
  75.0 25 25
  77.0 119 119
  78.0 32 32
  79.0 276 276
  80.0 65 65
  81.0 466 466
  82.0 101 101
  83.0 186 186
  84.0 36 36
  85.0 77 77
  86.0 10 10
  87.0 63 63
  88.0 4 4
  91.0 255 255
  92.0 55 55
  93.0 349 349
  94.0 154 154
  95.0 598 598
  96.0 88 88
  97.0 95 95
  98.0 33 33
  99.0 43 43
  100.0 10 10
  101.0 21 21
  103.0 10 10
  104.0 18 18
  105.0 211 211
  106.0 65 65
  107.0 263 263
  108.0 107 107
  109.0 198 198
  110.0 55 55
  111.0 58 58
  112.0 26 26
  113.0 21 21
  115.0 92 92
  116.0 17 17
  117.0 56 56
  118.0 32 32
  119.0 152 152
  120.0 62 62
  121.0 197 197
  122.0 79 79
  123.0 135 135
  124.0 51 51
  125.0 55 55
  126.0 19 19
  127.0 14 14
  128.0 26 26
  129.0 50 50
  130.0 21 21
  131.0 95 95
  132.0 40 40
  133.0 147 147
  134.0 59 59
  135.0 150 150
  136.0 87 87
  137.0 88 88
  138.0 36 36
  139.0 29 29
  140.0 14 14
  141.0 56 56
  142.0 29 29
  143.0 58 58
  144.0 28 28
  145.0 114 114
  146.0 45 45
  147.0 134 134
  148.0 61 61
  149.0 120 120
  150.0 69 69
  151.0 39 39
  152.0 12 12
  153.0 15 15
  154.0 39 39
  155.0 32 32
  156.0 19 19
  157.0 65 65
  158.0 32 32
  159.0 112 112
  160.0 41 41
  161.0 121 121
  162.0 41 41
  163.0 68 68
  164.0 25 25
  165.0 28 28
  166.0 6 6
  167.0 26 26
  168.0 87 87
  169.0 41 41
  170.0 11 11
  171.0 55 55
  172.0 28 28
  173.0 72 72
  174.0 37 37
  175.0 95 95
  176.0 40 40
  177.0 59 59
  178.0 25 25
  179.0 26 26
  180.0 21 21
  181.0 12 12
  183.0 26 26
  184.0 10 10
  185.0 47 47
  186.0 18 18
  187.0 61 61
  188.0 28 28
  189.0 55 55
  190.0 26 26
  191.0 29 29
  192.0 17 17
  193.0 28 28
  194.0 17 17
  195.0 26 26
  196.0 4 4
  197.0 34 34
  198.0 15 15
  199.0 54 54
  200.0 23 23
  201.0 76 76
  202.0 30 30
  203.0 43 43
  204.0 14 14
  205.0 22 22
  206.0 7 7
  207.0 43 43
  208.0 30 30
  209.0 28 28
  210.0 15 15
  211.0 77 77
  212.0 28 28
  213.0 58 58
  214.0 25 25
  215.0 110 110
  216.0 37 37
  217.0 50 50
  218.0 19 19
  219.0 18 18
  220.0 7 7
  221.0 18 18
  222.0 7 7
  223.0 12 12
  225.0 19 19
  226.0 32 32
  227.0 36 36
  228.0 17 17
  229.0 139 139
  230.0 88 88
  231.0 73 73
  232.0 26 26
  233.0 30 30
  234.0 12 12
  235.0 7 7
  239.0 28 28
  240.0 15 15
  241.0 23 23
  242.0 8 8
  243.0 45 45
  244.0 109 109
  245.0 48 48
  246.0 18 18
  247.0 72 72
  248.0 80 80
  249.0 65 65
  250.0 19 19
  251.0 14 14
  252.0 4 4
  253.0 61 61
  254.0 14 14
  255.0 19 19
  256.0 14 14
  257.0 23 23
  258.0 23 23
  259.0 17 17
  260.0 10 10
  261.0 15 15
  262.0 94 94
  263.0 29 29
  264.0 11 11
  265.0 12 12
  269.0 23 23
  270.0 12 12
  271.0 124 124
  272.0 34 34
  273.0 15 15
  274.0 11 11
  276.0 6 6
  277.0 7 7
  278.0 18 18
  279.0 21 21
  280.0 33 33
  281.0 32 32
  282.0 11 11
  285.0 6 6
  287.0 23 23
  288.0 18 18
  289.0 45 45
  290.0 22 22
  291.0 14 14
  292.0 25 25
  293.0 7 7
  295.0 12 12
  297.0 6 6
  299.0 23 23
  300.0 14 14
  301.0 8 8
  302.0 8 8
  303.0 15 15
  304.0 7 7
  305.0 6 6
  309.0 3 3
  310.0 19 19
  311.0 17 17
  312.0 10 10
  313.0 48 48
  314.0 37 37
  315.0 18 18
  316.0 12 12
  317.0 7 7
  318.0 4 4
  320.0 3 3
  321.0 10 10
  326.0 6 6
  327.0 23 23
  328.0 23 23
  329.0 19 19
  330.0 15 15
  331.0 62 62
  332.0 23 23
  333.0 7 7
  337.0 17 17
  338.0 6 6
  339.0 18 18
  340.0 7 7
  341.0 7 7
  342.0 3 3
  343.0 12 12
  344.0 14 14
  345.0 6 6
  346.0 19 19
  347.0 7 7
  349.0 62 62
  350.0 17 17
  351.0 4 4
  352.0 7 7
  353.0 44 44
  354.0 32 32
  355.0 65 65
  356.0 25 25
  357.0 23 23
  358.0 19 19
  359.0 8 8
  366.0 3 3
  368.0 70 70
  369.0 54 54
  370.0 33 33
  371.0 146 146
  372.0 48 48
  373.0 58 58
  374.0 22 22
  375.0 7 7
  376.0 5 5
  384.0 10 10
  385.0 7 7
  386.0 622 622
  387.0 184 184
  388.0 36 36
  389.0 23 23
  390.0 7 7
  391.0 8 8
  402.0 11 11
  403.0 12 12
  404.0 999 999
  405.0 283 283
  406.0 50 50
  407.0 6 6
  408.0 3 3
  420.0 23 23
  421.0 6 6
  422.0 10 10
  423.0 1 1
  447.0 26 26
  448.0 9 9
  461.0 10 10
  462.0 3 3
//