ACCESSION: MSBNK-Nihon_Univ-NU000062
RECORD_TITLE: 3alpha,6beta,7alpha-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$NAME: 3alpha,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: alpha-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 BBA0066
CH$LINK: INCHIKEY ZODJZVRYUQWYON-BGUMXIOESA-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 150 C

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

PK$SPLASH: splash10-0a4m-9732000000-b4762a9cb8f08848f2b2
PK$NUM_PEAK: 275
PK$PEAK: m/z int. rel.int.
  51.0 18 18
  53.0 181 181
  54.0 48 48
  55.0 999 999
  56.0 71 71
  57.0 235 235
  58.0 23 23
  59.0 213 213
  60.0 28 28
  66.0 65 65
  67.0 533 533
  68.0 139 139
  69.0 312 312
  70.0 91 91
  71.0 69 69
  73.0 186 186
  74.0 193 193
  75.0 15 15
  77.0 197 197
  78.0 43 43
  79.0 449 449
  80.0 85 85
  81.0 659 659
  82.0 116 116
  83.0 244 244
  84.0 37 37
  85.0 90 90
  86.0 24 24
  87.0 78 78
  88.0 19 19
  91.0 378 378
  92.0 73 73
  93.0 528 528
  94.0 186 186
  95.0 842 842
  96.0 106 106
  97.0 100 100
  98.0 33 33
  99.0 61 61
  101.0 12 12
  103.0 25 25
  104.0 25 25
  105.0 312 312
  106.0 85 85
  107.0 366 366
  108.0 129 129
  109.0 244 244
  110.0 48 48
  111.0 63 63
  112.0 17 17
  113.0 14 14
  115.0 100 100
  116.0 26 26
  117.0 91 91
  118.0 40 40
  119.0 212 212
  120.0 77 77
  121.0 252 252
  122.0 95 95
  123.0 153 153
  124.0 43 43
  125.0 56 56
  126.0 14 14
  127.0 12 12
  128.0 30 30
  129.0 52 52
  130.0 26 26
  131.0 132 132
  132.0 58 58
  133.0 197 197
  134.0 70 70
  135.0 179 179
  136.0 70 70
  137.0 83 83
  138.0 34 34
  139.0 25 25
  140.0 12 12
  141.0 70 70
  142.0 32 32
  143.0 78 78
  144.0 33 33
  145.0 153 153
  146.0 58 58
  147.0 165 165
  148.0 77 77
  149.0 113 113
  150.0 99 99
  151.0 40 40
  152.0 12 12
  153.0 14 14
  154.0 32 32
  155.0 43 43
  156.0 22 22
  157.0 81 81
  158.0 44 44
  159.0 140 140
  160.0 55 55
  161.0 139 139
  162.0 55 55
  163.0 66 66
  164.0 23 23
  165.0 25 25
  166.0 4 4
  167.0 14 14
  168.0 29 29
  169.0 44 44
  170.0 21 21
  171.0 78 78
  172.0 45 45
  173.0 97 97
  174.0 48 48
  175.0 118 118
  176.0 44 44
  177.0 56 56
  178.0 21 21
  179.0 23 23
  180.0 10 10
  181.0 12 12
  183.0 32 32
  184.0 21 21
  185.0 69 69
  186.0 28 28
  187.0 74 74
  188.0 34 34
  189.0 63 63
  190.0 33 33
  191.0 23 23
  192.0 14 14
  193.0 19 19
  194.0 14 14
  195.0 22 22
  196.0 10 10
  197.0 47 47
  198.0 23 23
  199.0 65 65
  200.0 28 28
  201.0 103 103
  202.0 41 41
  203.0 41 41
  204.0 16 16
  205.0 21 21
  207.0 19 19
  208.0 21 21
  209.0 28 28
  210.0 15 15
  211.0 135 135
  212.0 40 40
  213.0 72 72
  214.0 26 26
  215.0 122 122
  216.0 63 63
  217.0 55 55
  218.0 23 23
  219.0 21 21
  220.0 14 14
  221.0 11 11
  225.0 25 25
  226.0 74 74
  227.0 51 51
  228.0 21 21
  229.0 211 211
  230.0 69 69
  231.0 54 54
  232.0 22 22
  233.0 28 28
  234.0 11 11
  235.0 10 10
  237.0 11 11
  239.0 30 30
  240.0 12 12
  241.0 23 23
  242.0 14 14
  243.0 52 52
  244.0 160 160
  245.0 62 62
  246.0 15 15
  247.0 91 91
  248.0 41 41
  249.0 43 43
  251.0 21 21
  252.0 8 8
  253.0 70 70
  254.0 22 22
  255.0 22 22
  256.0 8 8
  257.0 22 22
  258.0 15 15
  259.0 15 15
  260.0 10 10
  261.0 16 16
  262.0 111 111
  263.0 30 30
  264.0 14 14
  265.0 10 10
  269.0 29 29
  270.0 23 23
  271.0 207 207
  272.0 48 48
  273.0 15 15
  274.0 11 11
  275.0 15 15
  278.0 12 12
  279.0 14 14
  280.0 80 80
  281.0 32 32
  282.0 7 7
  283.0 9 9
  285.0 7 7
  287.0 21 21
  288.0 20 20
  289.0 106 106
  290.0 34 34
  291.0 14 14
  292.0 26 26
  293.0 10 10
  295.0 12 12
  297.0 11 11
  299.0 10 10
  300.0 10 10
  301.0 6 6
  302.0 8 8
  303.0 10 10
  305.0 7 7
  310.0 21 21
  311.0 12 12
  312.0 12 12
  313.0 45 45
  314.0 48 48
  315.0 24 24
  316.0 13 13
  326.0 10 10
  327.0 20 20
  328.0 19 19
  329.0 16 16
  330.0 12 12
  331.0 66 66
  332.0 27 27
  337.0 22 22
  339.0 16 16
  340.0 5 5
  341.0 5 5
  343.0 15 15
  344.0 8 8
  345.0 3 3
  346.0 5 5
  353.0 55 55
  354.0 26 26
  355.0 51 51
  356.0 23 23
  357.0 22 22
  358.0 23 23
  359.0 8 8
  367.0 4 4
  368.0 89 89
  369.0 42 42
  370.0 15 15
  371.0 150 150
  372.0 51 51
  373.0 29 29
  374.0 12 12
  375.0 7 7
  384.0 14 14
  385.0 11 11
  386.0 593 593
  387.0 174 174
  388.0 29 29
  389.0 22 22
  390.0 7 7
  402.0 21 21
  403.0 7 7
  404.0 403 403
  405.0 118 118
  406.0 22 22
  420.0 13 13
  422.0 10 10
//