ACCESSION: MSBNK-Nihon_Univ-NU000035
RECORD_TITLE: 3beta,12beta-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$NAME: 3beta,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295393
CH$LINK: LIPIDBANK BBA0043
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-PLQQDRFXSA-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$SPLASH: splash10-0ab9-4971000000-cd8ee7058592af904be4
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 4.0 40
  54.1 1.2 12
  55.1 33.5 335
  56.1 2.8 28
  57.1 6.0 60
  58.1 2.2 22
  59.0 5.1 51
  60.1 0.5 5
  65.1 1.7 17
  66.1 1.0 10
  67.1 21.0 210
  68.1 3.6 36
  69.1 13.3 133
  70.1 1.7 17
  71.1 3.9 39
  72.1 0.7 7
  73.1 6.7 67
  74.1 4.4 44
  75.1 0.4 4
  77.1 5.8 58
  78.1 1.6 16
  79.1 20.8 208
  80.1 4.8 48
  81.1 45.7 457
  82.1 6.0 60
  83.1 14.0 140
  84.1 6.1 61
  85.1 3.6 36
  86.1 0.6 6
  87.1 3.0 30
  88.1 0.7 7
  91.1 17.2 172
  92.1 4.2 42
  93.1 28.4 284
  94.1 11.7 117
  95.1 29.1 291
  96.1 4.8 48
  97.1 7.2 72
  98.1 2.8 28
  99.1 3.1 31
  100.1 0.8 8
  101.1 1.3 13
  102.1 0.3 3
  103.0 0.9 9
  104.1 1.0 10
  105.1 24.0 240
  106.1 9.1 91
  107.1 34.9 349
  108.1 16.3 163
  109.1 23.8 238
  110.1 5.3 53
  111.1 6.2 62
  112.1 2.3 23
  113.1 1.5 15
  114.1 0.8 8
  115.1 10.1 101
  116.1 1.7 17
  117.1 4.6 46
  118.1 3.1 31
  119.1 18.0 180
  120.1 10.0 100
  120.6 0.4 4
  121.1 37.0 370
  121.6 0.3 3
  122.1 12.7 127
  123.1 11.4 114
  124.1 9.2 92
  125.1 4.0 40
  126.1 1.1 11
  127.1 1.8 18
  127.6 0.5 5
  128.1 1.4 14
  129.1 2.6 26
  130.1 1.3 13
  131.1 9.8 98
  132.1 3.2 32
  133.1 16.4 164
  134.1 7.1 71
  135.1 15.2 152
  136.1 3.9 39
  137.1 7.1 71
  138.1 1.9 19
  139.1 2.1 21
  140.1 0.8 8
  141.1 2.6 26
  142.1 1.0 10
  143.1 3.8 38
  144.1 1.8 18
  145.1 15.0 150
  146.1 4.8 48
  147.1 36.3 363
  148.1 9.7 97
  148.6 0.4 4
  149.1 11.8 118
  150.1 2.5 25
  151.1 2.6 26
  152.1 0.8 8
  153.1 1.6 16
  154.1 26.2 262
  155.1 4.9 49
  156.1 1.1 11
  157.1 4.3 43
  158.1 2.0 20
  159.1 14.3 143
  160.1 4.7 47
  161.1 17.2 172
  162.1 4.6 46
  163.1 7.5 75
  164.1 2.4 24
  165.1 5.8 58
  166.1 1.2 12
  167.1 1.0 10
  168.1 3.7 37
  169.1 1.6 16
  170.1 0.5 5
  171.1 4.3 43
  172.1 1.5 15
  173.1 9.1 91
  174.1 3.2 32
  175.1 7.6 76
  176.1 2.3 23
  177.1 3.5 35
  178.1 1.3 13
  179.1 1.6 16
  180.1 0.8 8
  181.1 0.9 9
  182.1 0.5 5
  183.1 0.9 9
  184.1 0.4 4
  185.1 4.4 44
  186.1 1.5 15
  187.1 8.0 80
  188.1 2.3 23
  189.1 4.4 44
  190.1 2.1 21
  191.1 2.7 27
  192.1 1.6 16
  193.1 1.9 19
  194.1 1.8 18
  195.1 14.3 143
  196.1 2.8 28
  197.1 1.5 15
  198.1 0.5 5
  199.1 6.2 62
  200.1 2.4 24
  201.2 10.9 109
  202.2 3.3 33
  203.1 6.7 67
  204.1 1.6 16
  205.1 5.1 51
  206.1 1.2 12
  207.1 1.4 14
  208.1 16.4 164
  209.1 7.7 77
  210.1 1.2 12
  211.1 1.4 14
  212.1 0.6 6
  213.1 9.1 91
  214.1 3.8 38
  215.2 8.4 84
  216.2 4.2 42
  217.2 4.3 43
  218.2 2.8 28
  219.2 4.5 45
  220.1 1.5 15
  221.1 2.7 27
  222.1 0.8 8
  223.2 0.6 6
  225.1 0.8 8
  226.1 0.4 4
  227.2 3.4 34
  228.2 2.3 23
  229.2 4.9 49
  230.2 1.7 17
  231.2 10.2 102
  232.2 4.2 42
  233.2 5.6 56
  234.2 3.4 34
  235.2 1.5 15
  236.2 0.6 6
  237.1 0.5 5
  239.2 0.6 6
  240.1 0.3 3
  241.2 2.0 20
  242.2 1.0 10
  243.2 1.8 18
  244.2 0.8 8
  245.2 2.3 23
  246.2 3.6 36
  247.2 3.0 30
  248.2 1.1 11
  249.2 7.7 77
  250.2 3.1 31
  251.2 1.0 10
  252.2 0.4 4
  253.2 3.0 30
  254.2 1.9 19
  255.2 100.0 999
  256.2 27.4 274
  257.2 4.4 44
  258.2 0.9 9
  259.2 2.3 23
  260.2 2.4 24
  261.2 1.7 17
  262.2 2.3 23
  263.2 2.7 27
  264.2 1.1 11
  265.2 0.7 7
  266.2 0.3 3
  267.2 0.5 5
  269.2 0.7 7
  270.2 1.2 12
  271.2 9.5 95
  272.2 15.0 150
  273.2 98.3 982
  274.2 30.9 309
  275.2 5.0 50
  276.2 1.3 13
  277.2 0.8 8
  278.2 0.4 4
  279.2 0.4 4
  281.2 0.6 6
  283.2 3.1 31
  284.2 0.9 9
  285.2 0.7 7
  286.2 0.3 3
  287.2 0.8 8
  288.2 0.6 6
  289.2 0.7 7
  290.2 0.4 4
  291.2 4.6 46
  292.2 1.1 11
  293.2 0.3 3
  295.2 0.5 5
  297.2 1.3 13
  298.2 0.4 4
  299.2 0.9 9
  300.2 0.5 5
  301.2 2.4 24
  302.2 1.0 10
  303.2 0.8 8
  304.2 0.4 4
  305.2 0.6 6
  306.2 0.3 3
  309.2 0.3 3
  311.2 0.3 3
  313.2 0.8 8
  314.3 0.7 7
  315.2 1.4 14
  316.3 1.4 14
  317.2 0.9 9
  318.2 0.7 7
  319.2 0.6 6
  321.2 0.4 4
  323.2 0.8 8
  327.2 0.6 6
  328.2 0.7 7
  329.2 1.3 13
  330.2 0.8 8
  331.2 0.7 7
  332.2 0.4 4
  333.3 0.5 5
  334.2 0.4 4
  337.2 0.4 4
  338.2 0.4 4
  339.3 1.0 10
  340.3 0.3 3
  341.3 1.6 16
  342.3 0.5 5
  343.2 0.6 6
  344.3 0.5 5
  345.2 1.0 10
  346.3 0.6 6
  354.2 0.4 4
  355.2 4.4 44
  356.2 2.5 25
  357.2 11.2 112
  358.2 3.2 32
  359.2 2.8 28
  360.3 1.0 10
  369.3 0.4 4
  370.3 6.0 60
  371.3 2.2 22
  372.3 0.8 8
  373.3 7.4 74
  374.3 2.2 22
  375.3 1.0 10
  386.3 1.6 16
  387.3 0.7 7
  388.3 23.0 230
  389.3 6.7 67
  390.3 1.2 12
  391.3 0.5 5
  404.2 0.6 6
//