ACCESSION: MSBNK-Nihon_Univ-NU000051
RECORD_TITLE: 3beta,7alpha,12beta-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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295401
CH$LINK: LIPIDBANK BBA0087
CH$LINK: NIKKAJI J1.252.244D
CH$LINK: INCHIKEY DLYVTEULDNMQAR-HLFBMUMPSA-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$SPLASH: splash10-00di-4982000000-009be8de8e5e301f1f13
PK$NUM_PEAK: 325
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 3.3 33
  54.0 1.0 10
  55.1 25.5 255
  56.1 2.1 21
  57.1 5.5 55
  58.1 2.8 28
  59.0 4.3 43
  60.1 0.6 6
  61.1 0.3 3
  65.1 1.5 15
  66.1 0.9 9
  67.1 15.8 158
  68.1 3.4 34
  69.1 10.1 101
  70.1 1.8 18
  71.1 3.4 34
  72.1 0.5 5
  73.1 6.1 61
  74.1 3.5 35
  75.1 0.4 4
  77.1 4.9 49
  78.1 1.2 12
  79.1 15.4 154
  80.1 3.8 38
  81.1 25.6 256
  82.1 4.1 41
  83.1 11.0 110
  84.1 3.3 33
  85.1 3.5 35
  86.1 0.5 5
  87.1 1.8 18
  88.1 0.5 5
  91.1 13.1 131
  92.1 2.9 29
  93.1 21.9 219
  94.1 9.9 99
  95.1 21.0 210
  96.1 3.7 37
  97.1 5.7 57
  98.1 1.6 16
  99.1 3.1 31
  100.1 0.6 6
  101.1 1.0 10
  103.0 1.0 10
  104.0 1.0 10
  105.1 16.6 166
  106.1 5.2 52
  107.1 23.2 232
  108.1 9.0 90
  109.1 19.6 196
  110.1 4.6 46
  111.1 5.3 53
  112.1 1.7 17
  113.1 1.3 13
  114.1 0.6 6
  115.1 7.6 76
  116.1 2.2 22
  117.1 4.6 46
  118.1 2.8 28
  119.1 13.3 133
  120.1 5.5 55
  121.1 22.1 221
  122.1 7.1 71
  123.1 9.4 94
  124.1 4.0 40
  125.1 3.4 34
  126.1 1.3 13
  126.6 0.4 4
  127.1 1.1 11
  128.1 1.5 15
  129.1 3.1 31
  130.1 1.7 17
  131.1 8.5 85
  132.1 3.4 34
  133.1 12.1 121
  134.1 4.5 45
  135.1 11.4 114
  136.1 4.7 47
  137.1 6.5 65
  138.1 2.3 23
  139.1 2.6 26
  140.1 0.7 7
  141.1 4.2 42
  142.1 1.6 16
  143.1 6.5 65
  144.1 3.1 31
  145.1 16.3 163
  146.1 4.6 46
  147.1 15.9 159
  148.1 4.3 43
  149.1 6.0 60
  150.1 2.4 24
  151.1 2.3 23
  152.1 1.0 10
  153.1 1.6 16
  154.1 12.5 125
  155.1 4.7 47
  156.1 1.7 17
  157.1 7.0 70
  158.1 2.7 27
  159.1 12.6 126
  160.1 3.9 39
  161.1 8.2 82
  162.1 2.7 27
  163.1 6.7 67
  164.1 2.5 25
  165.1 2.1 21
  166.1 0.6 6
  167.1 1.0 10
  168.1 4.9 49
  169.1 3.2 32
  170.1 1.3 13
  171.1 6.1 61
  172.1 2.2 22
  173.1 7.2 72
  174.1 2.2 22
  175.1 4.9 49
  176.1 1.5 15
  177.1 2.8 28
  178.1 1.1 11
  179.1 1.1 11
  180.1 0.6 6
  181.1 1.5 15
  182.1 0.7 7
  183.1 2.6 26
  184.1 1.1 11
  185.1 5.0 50
  186.1 1.7 17
  187.1 5.2 52
  188.1 1.5 15
  189.1 3.1 31
  190.1 1.2 12
  191.1 2.6 26
  192.1 0.8 8
  193.1 1.5 15
  194.1 2.0 20
  195.1 5.4 54
  196.1 1.5 15
  197.1 3.6 36
  198.1 1.3 13
  199.1 5.3 53
  200.1 1.9 19
  201.1 7.1 71
  202.1 1.8 18
  203.1 2.4 24
  204.1 0.9 9
  205.1 1.4 14
  206.1 0.6 6
  207.1 2.1 21
  208.1 1.9 19
  209.1 2.3 23
  210.1 0.7 7
  211.1 4.9 49
  212.1 1.5 15
  213.1 4.6 46
  214.1 1.9 19
  215.2 4.7 47
  216.1 2.0 20
  217.1 3.4 34
  218.1 1.6 16
  219.2 3.3 33
  220.2 1.0 10
  221.1 1.6 16
  222.1 1.2 12
  223.1 1.6 16
  224.1 0.7 7
  225.1 2.6 26
  226.2 2.0 20
  227.2 5.5 55
  228.2 2.0 20
  229.2 10.0 100
  230.2 2.7 27
  231.1 3.3 33
  232.2 3.5 35
  233.2 3.3 33
  234.2 1.3 13
  235.2 1.2 12
  236.1 0.5 5
  237.2 1.0 10
  238.1 0.5 5
  239.1 1.3 13
  240.2 0.6 6
  241.2 1.5 15
  242.1 0.9 9
  243.1 3.4 34
  244.2 3.4 34
  245.2 5.7 57
  246.2 2.4 24
  247.1 11.0 110
  248.2 3.1 31
  249.2 3.0 30
  250.2 1.2 12
  251.1 2.4 24
  252.2 1.1 11
  253.2 17.1 171
  254.2 4.1 41
  255.2 2.3 23
  256.2 1.0 10
  257.2 1.9 19
  258.2 1.7 17
  259.2 2.2 22
  260.2 2.0 20
  261.2 4.1 41
  262.2 2.5 25
  263.1 5.7 57
  264.2 2.2 22
  265.1 20.6 206
  266.2 4.3 43
  267.2 1.4 14
  268.2 0.6 6
  269.2 10.5 105
  270.2 4.6 46
  271.2 100.0 999
  272.2 26.1 261
  273.2 5.3 53
  274.2 1.8 18
  275.2 1.8 18
  276.2 1.1 11
  277.2 2.1 21
  278.2 1.1 11
  279.2 1.1 11
  280.1 0.4 4
  281.2 1.4 14
  282.2 0.5 5
  283.2 0.8 8
  284.2 0.4 4
  285.2 1.1 11
  286.2 0.6 6
  287.2 3.1 31
  288.2 2.0 20
  289.2 23.9 239
  290.2 6.1 61
  291.2 1.4 14
  292.2 1.0 10
  293.2 0.8 8
  294.2 0.3 3
  295.2 1.1 11
  296.2 0.4 4
  297.2 1.1 11
  298.2 0.6 6
  299.2 4.2 42
  300.2 1.5 15
  301.2 0.9 9
  302.2 0.6 6
  303.2 0.9 9
  304.2 0.4 4
  305.2 3.0 30
  306.2 0.8 8
  307.2 1.0 10
  308.2 0.4 4
  309.2 0.5 5
  310.2 0.4 4
  311.2 1.2 12
  312.2 0.7 7
  313.2 1.9 19
  314.2 1.3 13
  315.2 1.1 11
  316.2 1.1 11
  317.2 0.8 8
  318.2 0.3 3
  319.2 0.5 5
  321.2 0.7 7
  323.2 0.3 3
  325.2 1.3 13
  326.2 0.7 7
  327.2 1.1 11
  328.2 0.6 6
  329.2 1.2 12
  330.2 1.0 10
  331.2 2.3 23
  332.2 1.4 14
  333.2 0.5 5
  335.2 0.4 4
  337.2 1.0 10
  338.2 0.3 3
  339.2 1.2 12
  340.2 0.5 5
  341.2 0.9 9
  342.2 0.7 7
  343.2 2.3 23
  344.2 1.2 12
  345.2 0.7 7
  346.2 0.4 4
  347.2 1.9 19
  348.2 0.5 5
  349.2 0.3 3
  351.2 0.4 4
  352.2 0.3 3
  353.2 2.8 28
  354.2 1.4 14
  355.2 4.4 44
  356.2 1.3 13
  357.2 7.3 73
  358.2 2.2 22
  359.2 0.9 9
  360.2 0.6 6
  366.2 0.3 3
  367.2 0.3 3
  368.2 3.0 30
  369.2 1.6 16
  370.2 0.8 8
  371.2 5.1 51
  372.3 2.0 20
  373.3 3.8 38
  374.3 1.1 11
  375.3 4.5 45
  376.3 1.3 13
  384.3 2.9 29
  385.3 1.1 11
  386.3 21.2 212
  387.3 6.4 64
  388.3 1.3 13
  389.2 1.7 17
  390.3 0.5 5
  400.2 0.5 5
  402.2 9.0 90
  403.2 2.7 27
  404.2 5.2 52
  405.2 1.7 17
  406.2 0.3 3
  418.3 0.3 3
  420.3 5.8 58
  421.3 1.8 18
  422.3 0.4 4
//