ACCESSION: MSBNK-Nihon_Univ-NU000052
RECORD_TITLE: 3beta,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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295402
CH$LINK: LIPIDBANK BBA0090
CH$LINK: NIKKAJI J424.706J
CH$LINK: INCHIKEY DLYVTEULDNMQAR-JNCYXBDVSA-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$SPLASH: splash10-00dr-4981000000-fc26b656f2f46fa446ef
PK$NUM_PEAK: 317
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 2.8 28
  54.0 1.0 10
  55.1 22.6 226
  56.1 2.2 22
  57.1 5.3 53
  58.1 3.5 35
  59.0 3.7 37
  60.1 0.8 8
  61.1 0.6 6
  65.1 1.3 13
  66.1 0.8 8
  67.1 14.2 142
  68.1 3.6 36
  69.1 10.1 101
  70.1 1.9 19
  71.1 3.6 36
  72.1 0.6 6
  73.1 5.7 57
  74.1 4.0 40
  75.1 0.4 4
  77.1 4.2 42
  78.1 1.2 12
  79.1 13.9 139
  80.1 3.6 36
  81.1 25.4 254
  82.1 4.4 44
  83.1 10.9 109
  84.1 3.9 39
  85.1 3.6 36
  86.1 0.5 5
  87.1 1.9 19
  88.1 0.6 6
  89.1 0.3 3
  91.1 12.0 120
  92.1 3.0 30
  93.1 22.5 225
  94.1 9.5 95
  95.1 21.6 216
  96.1 3.8 38
  97.1 6.1 61
  98.1 1.7 17
  99.1 3.2 32
  100.1 0.7 7
  101.0 0.9 9
  102.1 0.3 3
  103.0 1.0 10
  104.0 0.9 9
  105.1 17.3 173
  106.1 6.9 69
  107.1 22.2 222
  108.1 8.5 85
  109.1 22.3 223
  110.1 5.1 51
  111.1 5.6 56
  112.1 1.6 16
  113.1 1.3 13
  114.1 0.7 7
  115.1 8.9 89
  116.1 2.9 29
  117.1 4.5 45
  118.1 3.5 35
  119.1 14.4 144
  120.1 5.9 59
  121.1 18.6 186
  122.1 7.2 72
  123.1 8.7 87
  124.1 3.3 33
  125.1 3.1 31
  126.1 1.2 12
  126.6 0.4 4
  127.1 1.2 12
  128.1 1.4 14
  129.1 3.1 31
  130.1 1.7 17
  131.1 9.6 96
  132.1 4.0 40
  133.1 14.8 148
  133.6 0.3 3
  134.1 5.6 56
  135.1 11.0 110
  136.1 3.7 37
  137.1 5.2 52
  138.1 2.0 20
  139.1 2.0 20
  140.1 0.8 8
  141.1 3.8 38
  142.1 1.6 16
  143.1 8.8 88
  144.1 3.7 37
  145.1 20.3 203
  146.1 5.7 57
  147.1 17.7 177
  148.1 4.2 42
  149.1 7.5 75
  150.1 2.5 25
  151.1 3.4 34
  152.1 1.1 11
  153.1 1.3 13
  154.1 24.0 240
  155.1 6.0 60
  156.1 2.0 20
  157.1 9.1 91
  158.1 3.1 31
  159.1 14.5 145
  160.1 3.8 38
  161.1 8.8 88
  162.1 2.6 26
  163.1 8.5 85
  164.1 3.1 31
  165.1 2.5 25
  166.1 0.8 8
  167.1 1.4 14
  168.1 1.7 17
  169.1 2.7 27
  170.1 1.2 12
  171.1 7.3 73
  172.1 2.3 23
  173.1 7.2 72
  174.1 2.3 23
  175.1 7.8 78
  176.1 2.4 24
  177.1 4.0 40
  178.1 1.4 14
  179.1 1.8 18
  180.1 1.2 12
  181.1 3.3 33
  182.1 0.9 9
  183.1 2.9 29
  184.1 1.1 11
  185.1 5.2 52
  186.1 1.8 18
  187.1 5.9 59
  188.1 2.0 20
  189.1 3.8 38
  190.1 1.1 11
  191.1 1.9 19
  192.1 1.0 10
  193.1 1.7 17
  194.1 2.6 26
  195.1 5.9 59
  196.1 2.2 22
  197.1 4.6 46
  198.1 1.5 15
  199.1 5.4 54
  200.1 1.7 17
  201.1 6.3 63
  202.1 1.6 16
  203.1 2.5 25
  204.1 1.1 11
  205.1 4.4 44
  206.1 1.8 18
  207.1 4.6 46
  208.1 13.2 132
  209.1 4.3 43
  210.1 1.1 11
  211.1 5.5 55
  212.1 1.7 17
  213.1 5.3 53
  214.1 2.4 24
  215.1 4.3 43
  216.1 1.5 15
  217.1 3.0 30
  218.1 1.4 14
  219.2 2.5 25
  220.1 1.3 13
  221.1 2.2 22
  222.1 0.8 8
  223.1 1.2 12
  224.2 0.6 6
  225.2 2.4 24
  226.2 1.7 17
  227.1 4.2 42
  228.2 1.7 17
  229.1 5.4 54
  230.2 1.9 19
  231.2 3.2 32
  232.2 9.3 93
  233.2 3.4 34
  234.2 1.1 11
  235.2 1.1 11
  236.2 0.6 6
  237.2 1.0 10
  238.2 0.7 7
  239.2 1.5 15
  240.2 0.9 9
  241.2 1.9 19
  242.1 1.0 10
  243.2 2.6 26
  244.2 2.5 25
  245.2 3.2 32
  246.2 1.5 15
  247.2 3.6 36
  248.2 1.8 18
  249.2 4.1 41
  250.2 1.5 15
  251.2 2.2 22
  252.2 1.4 14
  253.2 29.8 298
  254.2 6.8 68
  255.2 2.4 24
  256.2 0.9 9
  257.2 2.9 29
  258.2 2.7 27
  259.2 1.9 19
  260.2 1.8 18
  261.2 4.7 47
  262.2 2.1 21
  263.2 1.7 17
  264.2 0.8 8
  265.2 3.2 32
  266.2 1.4 14
  267.2 1.0 10
  268.2 0.5 5
  269.2 8.2 82
  270.2 4.0 40
  271.2 100.0 999
  272.2 22.7 227
  273.2 3.9 39
  274.2 1.9 19
  275.2 1.2 12
  276.2 0.8 8
  277.2 0.9 9
  278.2 0.5 5
  279.2 0.8 8
  280.2 0.4 4
  281.2 1.8 18
  282.2 0.7 7
  283.2 1.0 10
  284.2 0.5 5
  285.2 1.3 13
  286.2 1.3 13
  287.2 7.9 79
  288.2 6.9 69
  289.2 67.0 669
  290.2 14.8 148
  291.2 2.2 22
  292.2 0.9 9
  293.2 0.8 8
  294.2 0.4 4
  295.2 1.3 13
  296.2 0.5 5
  297.2 0.9 9
  298.2 0.5 5
  299.2 3.5 35
  300.2 1.7 17
  301.2 0.9 9
  302.2 0.5 5
  303.2 0.8 8
  304.2 0.3 3
  305.2 0.4 4
  307.2 0.6 6
  308.2 0.3 3
  309.2 0.4 4
  311.2 0.9 9
  312.2 0.8 8
  313.2 2.2 22
  314.2 1.7 17
  315.2 1.1 11
  316.2 1.5 15
  317.2 1.3 13
  318.2 0.5 5
  319.2 0.4 4
  321.1 0.9 9
  322.2 0.3 3
  323.2 0.4 4
  325.2 0.8 8
  326.2 0.6 6
  327.2 1.2 12
  328.2 0.9 9
  329.2 0.9 9
  330.2 0.6 6
  331.2 1.2 12
  332.2 0.7 7
  333.2 0.3 3
  335.2 0.5 5
  336.2 0.3 3
  337.2 1.3 13
  338.2 0.4 4
  339.2 1.1 11
  340.2 0.4 4
  341.2 0.7 7
  342.2 0.5 5
  343.2 1.2 12
  344.3 0.6 6
  345.2 0.6 6
  351.2 0.3 3
  353.2 3.0 30
  354.2 1.5 15
  355.2 5.4 54
  356.2 1.6 16
  357.3 2.9 29
  358.2 1.1 11
  359.2 0.5 5
  360.2 0.4 4
  367.2 0.4 4
  368.2 3.4 34
  369.2 1.4 14
  370.3 0.8 8
  371.2 3.7 37
  372.2 1.8 18
  373.2 2.9 29
  374.3 0.9 9
  375.2 0.8 8
  384.3 1.6 16
  385.3 0.8 8
  386.3 24.5 245
  387.3 7.3 73
  388.3 1.5 15
  389.2 1.0 10
  390.3 0.4 4
  400.2 0.5 5
  402.2 1.0 10
  403.2 0.4 4
  404.2 3.8 38
  405.2 1.2 12
  420.3 0.6 6
//