ACCESSION: MSBNK-Nihon_Univ-NU000033
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.08, 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$NAME: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Isodeoxycholic 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])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0042
CH$LINK: NIKKAJI J496.507H
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-WIQCXVCASA-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$SPLASH: splash10-05fr-4961000000-7f529260adb853b0f658
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 3.5 35
  54.1 1.1 11
  55.1 29.7 297
  56.1 2.5 25
  57.1 5.2 52
  58.1 1.7 17
  59.0 4.4 44
  60.0 0.4 4
  65.1 1.6 16
  66.1 0.9 9
  67.1 18.3 183
  67.2 0.8 8
  68.1 3.3 33
  69.1 11.9 119
  70.1 1.5 15
  71.1 3.4 34
  72.1 0.6 6
  73.1 6.2 62
  74.1 4.1 41
  75.1 0.4 4
  77.1 5.4 54
  78.1 1.4 14
  79.1 18.5 185
  80.1 4.2 42
  81.1 39.7 397
  82.1 5.4 54
  83.1 12.6 126
  84.0 0.6 6
  84.1 5.6 56
  85.1 3.5 35
  86.1 0.5 5
  87.1 2.9 29
  88.1 0.7 7
  91.0 15.5 155
  92.0 3.7 37
  93.1 25.3 253
  94.1 9.9 99
  95.1 25.8 258
  96.1 4.2 42
  97.1 6.3 63
  98.1 2.4 24
  99.1 3.0 30
  100.1 0.8 8
  101.0 1.2 12
  103.0 0.8 8
  104.1 0.9 9
  105.1 22.0 220
  106.1 8.3 83
  107.1 32.4 324
  108.1 14.1 141
  109.1 21.8 218
  110.1 4.8 48
  111.1 5.6 56
  112.1 1.8 18
  113.1 1.5 15
  114.1 0.8 8
  115.1 8.2 82
  116.1 1.4 14
  117.1 4.3 43
  118.1 2.9 29
  119.1 17.0 170
  120.1 9.4 94
  120.6 0.4 4
  121.1 29.4 294
  121.6 0.3 3
  122.1 11.6 116
  123.1 10.5 105
  124.1 7.5 75
  125.1 3.5 35
  126.1 0.9 9
  127.1 1.9 19
  127.6 0.6 6
  128.1 1.4 14
  129.1 2.5 25
  130.1 1.3 13
  131.1 10.3 103
  132.1 3.5 35
  133.1 16.5 165
  134.1 7.8 78
  134.6 0.3 3
  135.1 16.2 162
  136.1 3.5 35
  137.1 5.5 55
  138.1 1.5 15
  139.1 1.5 15
  140.1 0.8 8
  141.1 3.5 35
  142.1 1.2 12
  143.1 4.0 40
  144.1 2.0 20
  145.1 15.8 158
  146.1 5.2 52
  147.1 35.5 355
  148.1 8.4 84
  148.6 0.4 4
  149.1 10.8 108
  150.1 2.2 22
  150.6 0.3 3
  151.1 2.5 25
  152.1 0.9 9
  153.1 1.2 12
  154.1 46.8 468
  155.1 7.5 75
  156.1 1.4 14
  157.1 4.4 44
  158.1 2.3 23
  159.1 14.1 141
  160.1 4.7 47
  161.1 16.6 166
  162.1 4.4 44
  163.1 6.9 69
  164.1 2.1 21
  165.1 3.4 34
  166.1 0.8 8
  167.1 1.0 10
  168.1 0.9 9
  169.1 1.4 14
  170.1 0.5 5
  171.1 4.4 44
  172.1 1.7 17
  173.1 10.5 105
  174.1 3.4 34
  175.1 7.0 70
  176.1 2.4 24
  177.1 4.3 43
  178.1 1.4 14
  179.1 1.8 18
  180.1 0.8 8
  181.1 1.1 11
  182.1 0.4 4
  183.1 1.2 12
  184.1 0.5 5
  185.1 4.4 44
  186.1 1.5 15
  187.1 6.4 64
  188.1 2.0 20
  189.1 4.4 44
  190.2 1.9 19
  191.1 2.3 23
  192.1 1.3 13
  193.1 1.6 16
  194.1 1.1 11
  195.1 7.9 79
  196.1 1.6 16
  197.1 1.6 16
  198.1 0.5 5
  199.0 0.6 6
  199.1 6.0 60
  200.1 2.1 21
  201.1 10.5 105
  202.2 2.9 29
  203.2 5.5 55
  204.1 1.3 13
  205.1 2.0 20
  206.1 0.8 8
  207.1 1.6 16
  208.1 9.1 91
  209.1 6.1 61
  210.1 1.0 10
  211.1 1.8 18
  212.1 0.8 8
  213.2 11.3 113
  214.1 3.8 38
  215.2 8.3 83
  216.2 4.1 41
  217.2 3.9 39
  218.1 1.4 14
  219.1 3.5 35
  220.2 1.5 15
  221.1 3.0 30
  222.1 1.0 10
  223.2 0.7 7
  225.2 0.8 8
  226.2 0.5 5
  227.2 3.0 30
  228.2 2.6 26
  229.2 6.9 69
  230.2 2.1 21
  231.2 7.3 73
  232.0 0.5 5
  232.2 3.5 35
  233.2 5.0 50
  234.2 2.3 23
  235.2 1.4 14
  236.2 0.7 7
  237.1 0.7 7
  239.2 0.7 7
  240.1 0.3 3
  241.2 1.9 19
  242.2 1.0 10
  243.2 1.3 13
  244.2 0.8 8
  245.2 1.7 17
  246.2 3.7 37
  247.2 3.1 31
  248.2 1.1 11
  249.2 5.6 56
  250.2 2.2 22
  251.2 0.9 9
  252.2 0.3 3
  253.2 3.0 30
  254.2 1.6 16
  255.2 76.9 768
  256.2 18.2 182
  257.1 0.7 7
  257.2 3.1 31
  258.2 0.7 7
  259.2 1.5 15
  260.2 1.7 17
  261.2 2.1 21
  262.2 3.4 34
  263.2 2.6 26
  264.2 1.0 10
  265.2 0.7 7
  267.2 0.5 5
  269.2 0.7 7
  270.2 0.9 9
  271.2 8.3 83
  272.2 15.8 158
  273.1 100.0 999
  274.2 40.1 401
  275.2 5.7 57
  276.2 1.2 12
  277.1 2.8 28
  278.1 1.4 14
  279.1 0.5 5
  281.2 0.7 7
  283.2 2.5 25
  284.2 1.0 10
  285.2 0.6 6
  286.2 0.4 4
  287.2 0.9 9
  288.2 0.8 8
  289.2 0.7 7
  290.2 0.3 3
  291.2 1.9 19
  292.2 0.6 6
  295.2 0.6 6
  296.2 0.4 4
  297.2 2.2 22
  298.2 0.7 7
  299.2 0.8 8
  300.2 0.6 6
  301.2 2.1 21
  302.2 1.6 16
  303.2 0.8 8
  304.2 0.3 3
  305.2 0.6 6
  313.2 1.1 11
  314.2 1.1 11
  315.2 2.2 22
  316.2 2.7 27
  317.2 1.2 12
  318.2 1.0 10
  319.2 0.5 5
  321.2 0.4 4
  323.2 1.0 10
  327.2 0.5 5
  328.2 0.7 7
  329.2 1.5 15
  330.2 0.8 8
  331.2 0.9 9
  332.2 0.5 5
  333.3 0.5 5
  334.2 0.3 3
  337.2 0.4 4
  338.2 0.4 4
  339.2 1.5 15
  340.3 0.4 4
  341.2 1.3 13
  342.2 0.5 5
  343.2 0.5 5
  344.2 0.5 5
  345.2 0.8 8
  346.2 0.6 6
  353.2 0.3 3
  354.2 0.6 6
  354.9 0.6 6
  355.2 5.8 58
  356.2 2.9 29
  357.2 8.3 83
  358.2 2.5 25
  359.2 1.8 18
  360.2 0.6 6
  368.3 0.4 4
  369.2 0.5 5
  370.3 8.6 86
  371.3 3.0 30
  372.3 0.8 8
  373.2 5.5 55
  374.2 1.6 16
  375.3 0.7 7
  386.3 1.4 14
  387.3 0.7 7
  388.3 22.3 223
  389.3 6.4 64
  390.3 1.2 12
  391.3 0.4 4
  404.2 0.8 8
  406.3 0.4 4
//