ACCESSION: MSBNK-Nihon_Univ-NU000048
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.06, 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., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected

CH$NAME: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Ursocholic Acid Methyl ester
CH$NAME: 7-Epicholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 8652762
CH$LINK: LIPIDBANK BBA0088
CH$LINK: NIKKAJI J1.252.241J
CH$LINK: PUBCHEM CID:10477353
CH$LINK: INCHIKEY DLYVTEULDNMQAR-GVFWELEYSA-N

AC$INSTRUMENT: JEOL GCmate
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0zmr-4972000000-65b41beb61393f0ecd8b
PK$NUM_PEAK: 328
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 4.9 49
  54.0 1.3 13
  55.1 42.0 420
  56.1 3.3 33
  57.1 8.5 85
  58.1 1.9 19
  59.0 6.5 65
  60.1 0.6 6
  61.1 0.3 3
  65.1 2.0 20
  66.1 1.3 13
  67.1 25.6 256
  68.1 5.9 59
  69.1 17.5 175
  70.1 2.9 29
  71.1 5.6 56
  72.1 0.7 7
  73.1 10.0 100
  74.1 5.8 58
  75.1 0.6 6
  77.1 7.1 71
  78.1 1.9 19
  79.1 24.1 241
  80.1 6.1 61
  81.1 47.6 476
  82.1 7.1 71
  83.1 19.3 193
  84.1 6.3 63
  85.1 5.8 58
  86.1 0.8 8
  87.1 3.1 31
  88.1 0.9 9
  89.1 0.4 4
  91.1 20.6 206
  92.1 5.0 50
  93.1 40.7 407
  94.1 16.7 167
  95.1 43.0 430
  96.1 6.6 66
  97.1 9.2 92
  98.1 2.4 24
  99.1 5.2 52
  100.1 1.0 10
  101.1 1.5 15
  102.1 0.4 4
  103.0 1.5 15
  104.1 1.4 14
  105.1 30.9 309
  106.1 9.9 99
  107.1 35.6 356
  108.1 10.8 108
  109.1 37.7 377
  110.1 7.6 76
  111.1 7.7 77
  112.1 2.3 23
  113.1 2.1 21
  114.1 1.0 10
  115.1 15.1 151
  116.1 3.2 32
  117.1 7.2 72
  118.1 7.7 77
  119.1 24.8 248
  119.6 0.4 4
  120.1 8.9 89
  121.1 28.8 288
  121.6 0.3 3
  122.1 10.3 103
  123.1 13.3 133
  124.1 4.0 40
  125.1 4.2 42
  126.1 1.7 17
  126.6 0.5 5
  127.1 1.7 17
  128.1 2.1 21
  129.1 5.1 51
  130.1 2.9 29
  131.1 17.2 172
  132.1 6.4 64
  133.1 25.2 252
  133.6 0.4 4
  134.1 9.3 93
  135.1 18.1 181
  135.6 0.3 3
  136.1 5.4 54
  137.1 7.3 73
  138.1 2.6 26
  139.1 3.2 32
  140.1 1.5 15
  141.1 7.2 72
  142.1 2.8 28
  143.1 16.3 163
  144.1 8.8 88
  145.1 31.1 311
  146.1 8.2 82
  147.1 25.6 256
  147.6 0.4 4
  148.1 6.4 64
  149.1 12.3 123
  150.1 3.6 36
  150.6 0.3 3
  151.1 4.3 43
  151.6 0.4 4
  152.1 1.5 15
  153.1 1.8 18
  154.1 44.6 446
  155.1 11.7 117
  156.1 3.9 39
  157.1 18.3 183
  158.1 7.3 73
  159.1 23.8 238
  160.1 6.6 66
  161.1 15.6 156
  162.1 4.5 45
  163.1 12.2 122
  164.1 4.0 40
  165.1 4.2 42
  166.1 1.1 11
  167.1 2.1 21
  168.1 2.2 22
  169.1 5.4 54
  170.1 2.3 23
  171.1 13.8 138
  172.1 4.8 48
  173.1 11.5 115
  174.1 3.8 38
  175.1 12.5 125
  176.1 4.0 40
  177.1 8.2 82
  178.1 2.5 25
  179.1 2.8 28
  180.1 1.7 17
  181.1 5.5 55
  182.1 1.4 14
  183.1 5.5 55
  184.1 2.3 23
  185.1 10.2 102
  186.1 3.7 37
  187.1 10.2 102
  188.1 3.2 32
  189.1 6.7 67
  190.1 2.2 22
  191.1 3.1 31
  192.1 1.3 13
  193.1 2.4 24
  194.1 4.2 42
  195.1 9.0 90
  196.1 3.1 31
  197.1 8.7 87
  198.1 3.2 32
  199.1 14.0 140
  200.1 4.3 43
  201.1 11.1 111
  202.2 3.0 30
  203.2 4.3 43
  204.1 1.6 16
  205.1 6.1 61
  206.1 2.6 26
  207.1 6.6 66
  208.1 20.4 204
  209.1 7.9 79
  210.1 1.8 18
  211.1 12.6 126
  212.1 4.7 47
  213.1 11.7 117
  214.2 8.0 80
  215.1 9.1 91
  216.1 3.4 34
  217.2 5.0 50
  218.2 2.4 24
  219.1 2.6 26
  220.1 1.5 15
  221.1 3.3 33
  222.1 1.1 11
  223.1 1.8 18
  224.2 1.1 11
  225.1 5.6 56
  226.2 6.6 66
  227.2 12.0 120
  228.2 4.0 40
  229.1 9.3 93
  230.2 3.5 35
  231.2 4.6 46
  232.2 12.5 125
  233.2 4.2 42
  234.2 1.5 15
  235.1 1.4 14
  236.2 0.6 6
  237.1 1.8 18
  238.2 1.1 11
  239.2 4.1 41
  240.2 3.8 38
  241.2 3.4 34
  242.1 1.3 13
  243.2 4.6 46
  244.2 4.1 41
  245.2 4.6 46
  246.2 2.0 20
  247.2 4.5 45
  248.2 2.6 26
  249.2 5.4 54
  250.2 1.6 16
  251.2 2.9 29
  252.2 2.7 27
  253.2 95.6 955
  254.2 27.0 270
  255.2 5.1 51
  256.2 1.2 12
  257.2 2.2 22
  258.2 2.4 24
  259.2 2.3 23
  260.2 2.5 25
  261.2 4.8 48
  262.2 2.6 26
  263.2 2.1 21
  264.2 1.1 11
  265.2 4.2 42
  266.2 1.9 19
  267.2 1.4 14
  268.2 0.6 6
  269.2 9.4 94
  270.2 4.7 47
  271.1 100.0 999
  272.2 31.4 314
  273.2 5.6 56
  274.2 2.4 24
  275.2 1.7 17
  276.1 1.2 12
  277.2 1.7 17
  278.2 1.0 10
  279.2 1.6 16
  280.2 0.7 7
  281.2 6.6 66
  282.2 2.5 25
  283.2 1.3 13
  284.2 0.5 5
  285.2 1.4 14
  286.2 1.5 15
  287.2 7.5 75
  288.2 13.4 134
  289.1 96.6 965
  290.2 29.5 295
  291.2 4.3 43
  292.2 3.2 32
  293.2 2.0 20
  294.2 1.1 11
  295.2 4.2 42
  296.2 1.1 11
  297.2 1.3 13
  298.2 0.6 6
  299.2 4.0 40
  300.2 2.3 23
  301.2 1.3 13
  302.2 0.8 8
  303.2 1.3 13
  304.2 0.5 5
  305.2 0.4 4
  307.2 0.7 7
  308.2 0.5 5
  309.2 0.5 5
  310.2 0.4 4
  311.2 1.4 14
  312.2 1.5 15
  313.2 4.4 44
  314.2 5.7 57
  315.2 2.1 21
  316.2 1.2 12
  317.2 1.4 14
  318.2 0.6 6
  319.2 0.6 6
  321.2 2.3 23
  322.2 0.7 7
  323.2 0.4 4
  325.2 1.4 14
  326.2 1.2 12
  327.2 2.3 23
  328.2 1.1 11
  329.2 1.1 11
  330.2 1.0 10
  331.3 1.7 17
  332.2 1.0 10
  333.2 0.4 4
  335.2 0.7 7
  336.2 0.7 7
  337.2 1.6 16
  338.2 0.5 5
  339.2 1.7 17
  340.2 0.7 7
  341.2 0.7 7
  342.2 0.7 7
  343.2 1.4 14
  344.2 0.8 8
  345.3 0.7 7
  346.2 0.3 3
  351.2 0.4 4
  352.2 0.3 3
  353.2 7.6 76
  354.2 3.2 32
  355.2 16.5 165
  356.2 4.8 48
  357.2 8.2 82
  358.2 2.6 26
  359.3 0.7 7
  360.2 0.7 7
  366.2 0.3 3
  367.2 0.9 9
  368.2 20.3 203
  369.2 6.5 65
  370.2 1.6 16
  371.2 5.2 52
  372.2 2.1 21
  373.2 2.8 28
  374.2 0.9 9
  375.3 0.6 6
  384.3 1.7 17
  385.3 1.1 11
  386.3 41.7 417
  387.3 12.2 122
  388.3 2.2 22
  389.3 1.4 14
  390.3 0.4 4
  402.2 0.8 8
  403.3 0.4 4
  404.3 4.8 48
  405.3 1.5 15
  406.2 0.3 3
  420.3 0.6 6
  422.3 0.4 4
//