ACCESSION: MSBNK-Nihon_Univ-NU000049
RECORD_TITLE: 3beta,7alpha,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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295399
CH$LINK: LIPIDBANK BBA0086
CH$LINK: NIKKAJI J1.252.242H
CH$LINK: INCHIKEY DLYVTEULDNMQAR-RMPHWFMRSA-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$SPLASH: splash10-00dr-4983000000-dfa4f3f85f9ba1916787
PK$NUM_PEAK: 320
PK$PEAK: m/z int. rel.int.
  51.0 0.3 3
  53.0 3.1 31
  54.1 0.9 9
  55.1 25.5 255
  56.1 2.1 21
  57.1 5.2 52
  58.1 2.2 22
  59.0 4.2 42
  60.1 0.5 5
  65.1 1.4 14
  66.1 0.8 8
  67.1 15.5 155
  68.1 3.3 33
  69.1 10.5 105
  70.1 1.7 17
  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 4.8 48
  78.1 1.3 13
  79.1 15.3 153
  80.1 3.6 36
  81.1 26.8 268
  82.1 4.0 40
  83.1 11.8 118
  84.1 3.6 36
  85.1 3.7 37
  86.1 0.6 6
  87.0 1.9 19
  88.0 0.5 5
  91.0 14.1 141
  92.1 3.3 33
  93.1 23.3 233
  94.1 9.3 93
  95.1 21.8 218
  96.1 3.4 34
  97.1 6.0 60
  98.1 1.6 16
  99.1 3.5 35
  100.1 0.7 7
  101.1 1.0 10
  103.0 1.0 10
  104.1 1.0 10
  105.1 19.0 190
  106.1 6.1 61
  107.1 25.4 254
  108.1 8.1 81
  109.1 17.9 179
  110.1 4.5 45
  111.1 5.5 55
  112.1 1.7 17
  113.1 1.4 14
  114.1 0.7 7
  115.1 8.0 80
  116.1 1.7 17
  117.1 5.1 51
  118.1 4.9 49
  119.1 17.1 171
  119.6 0.3 3
  120.1 6.7 67
  121.1 18.6 186
  122.1 6.4 64
  123.1 8.5 85
  124.1 3.5 35
  125.1 3.3 33
  126.1 1.4 14
  126.6 0.5 5
  127.1 1.3 13
  128.1 1.7 17
  129.1 3.7 37
  130.1 2.0 20
  131.1 11.6 116
  132.1 4.7 47
  133.1 14.4 144
  133.6 0.4 4
  134.1 4.9 49
  135.1 10.5 105
  136.1 3.5 35
  137.1 5.5 55
  138.1 2.0 20
  139.1 2.0 20
  140.1 0.8 8
  141.1 5.7 57
  142.1 2.1 21
  143.1 13.5 135
  144.1 4.8 48
  145.1 27.4 274
  146.1 6.6 66
  147.1 18.7 187
  147.6 0.3 3
  148.1 4.0 40
  149.1 5.8 58
  150.1 2.0 20
  151.1 2.2 22
  152.1 0.9 9
  153.1 1.2 12
  154.1 10.3 103
  155.1 5.1 51
  156.1 2.1 21
  157.1 9.2 92
  158.1 3.6 36
  159.1 15.9 159
  160.1 4.2 42
  161.1 9.2 92
  162.1 2.4 24
  163.1 6.1 61
  164.1 2.2 22
  165.1 2.0 20
  166.1 0.6 6
  167.1 1.3 13
  168.1 1.4 14
  169.1 3.9 39
  170.1 1.8 18
  171.1 9.0 90
  172.1 4.2 42
  173.1 10.2 102
  174.1 3.3 33
  175.1 5.7 57
  176.1 1.6 16
  177.1 3.3 33
  178.1 1.1 11
  179.1 1.4 14
  180.1 0.9 9
  181.1 1.7 17
  182.1 0.7 7
  183.1 3.8 38
  184.1 1.7 17
  185.1 6.9 69
  186.1 2.5 25
  187.1 7.7 77
  188.1 1.9 19
  189.1 3.2 32
  190.1 1.0 10
  191.1 1.7 17
  192.1 0.7 7
  193.1 1.6 16
  194.1 1.6 16
  195.1 4.2 42
  196.1 1.4 14
  197.1 5.4 54
  198.1 2.0 20
  199.1 8.1 81
  200.1 2.4 24
  201.1 7.7 77
  202.1 1.8 18
  203.1 2.4 24
  204.1 0.8 8
  205.1 1.5 15
  206.1 0.8 8
  207.1 4.2 42
  208.1 2.9 29
  209.1 3.7 37
  210.1 1.2 12
  211.1 11.1 111
  212.1 3.0 30
  213.1 6.5 65
  214.1 2.3 23
  215.1 5.6 56
  216.1 1.9 19
  217.1 3.9 39
  218.2 1.6 16
  219.1 3.4 34
  220.2 1.0 10
  221.1 1.8 18
  222.1 0.7 7
  223.1 1.4 14
  224.1 0.7 7
  225.2 3.0 30
  226.2 5.7 57
  227.2 7.3 73
  228.2 2.4 24
  229.2 10.4 104
  230.2 2.8 28
  231.2 3.6 36
  232.2 4.1 41
  233.2 3.5 35
  234.2 1.1 11
  235.1 1.4 14
  236.2 0.7 7
  237.1 1.3 13
  238.1 1.0 10
  239.1 1.6 16
  240.2 1.0 10
  241.1 1.5 15
  242.1 1.2 12
  243.2 2.6 26
  244.2 9.3 93
  245.2 5.9 59
  246.2 2.2 22
  247.2 8.3 83
  248.2 2.8 28
  249.2 3.4 34
  250.2 1.2 12
  251.2 2.2 22
  252.2 1.4 14
  253.2 37.6 376
  254.2 8.5 85
  255.2 2.8 28
  256.2 0.9 9
  257.2 1.7 17
  258.2 1.7 17
  259.2 2.6 26
  260.2 8.6 86
  261.2 40.3 403
  262.2 10.2 102
  263.2 3.4 34
  264.1 1.1 11
  265.2 3.9 39
  266.2 1.1 11
  267.2 1.0 10
  268.2 0.5 5
  269.2 9.0 90
  270.2 3.3 33
  271.1 100.0 999
  272.2 24.7 247
  273.2 4.6 46
  274.2 3.5 35
  275.2 2.0 20
  276.2 0.8 8
  277.2 1.1 11
  278.1 0.6 6
  279.2 1.1 11
  280.2 0.5 5
  281.2 2.2 22
  282.2 0.9 9
  283.2 1.0 10
  284.2 0.5 5
  285.2 1.2 12
  286.2 0.7 7
  287.2 2.8 28
  288.2 1.4 14
  289.2 13.7 137
  290.2 3.3 33
  291.2 0.7 7
  292.2 1.2 12
  293.2 0.9 9
  294.2 0.5 5
  295.2 1.7 17
  296.2 0.5 5
  297.2 1.1 11
  298.2 0.6 6
  299.2 5.9 59
  300.2 2.6 26
  301.2 1.3 13
  302.2 0.6 6
  303.2 1.0 10
  304.2 0.4 4
  305.2 0.4 4
  307.2 0.5 5
  308.2 0.3 3
  309.2 0.3 3
  310.2 0.4 4
  311.2 1.3 13
  312.2 1.4 14
  313.2 3.8 38
  314.2 3.9 39
  315.2 1.7 17
  316.2 2.9 29
  317.2 1.1 11
  318.2 0.4 4
  319.2 0.4 4
  321.1 1.7 17
  322.2 0.5 5
  323.2 0.3 3
  325.2 1.2 12
  326.2 1.0 10
  327.2 2.2 22
  328.2 1.3 13
  329.2 1.4 14
  330.2 0.8 8
  331.2 4.1 41
  332.2 1.2 12
  333.2 0.3 3
  335.2 0.4 4
  336.2 0.4 4
  337.2 1.2 12
  338.2 0.4 4
  339.2 1.5 15
  340.2 0.5 5
  341.2 0.8 8
  342.2 0.5 5
  343.2 2.3 23
  344.2 1.1 11
  345.2 0.6 6
  347.2 0.4 4
  351.2 0.3 3
  353.2 6.7 67
  354.2 2.8 28
  355.2 5.8 58
  356.2 1.7 17
  357.2 7.3 73
  358.2 2.2 22
  359.3 0.7 7
  360.2 0.4 4
  367.2 0.5 5
  368.2 8.7 87
  369.2 3.0 30
  370.3 1.0 10
  371.2 10.8 108
  372.2 3.5 35
  373.2 4.5 45
  374.3 1.3 13
  375.3 4.1 41
  376.3 1.2 12
  384.3 2.4 24
  386.3 78.3 782
  387.3 22.6 226
  388.3 4.0 40
  389.2 1.8 18
  390.2 0.5 5
  400.2 0.8 8
  402.2 1.5 15
  403.2 0.5 5
  404.2 3.8 38
  405.2 1.1 11
  420.3 0.9 9
  421.2 0.3 3
  422.3 0.3 3
//