ACCESSION: MSBNK-Nihon_Univ-NU000053
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295403
CH$LINK: LIPIDBANK BBA0091
CH$LINK: NIKKAJI J1.252.245B
CH$LINK: INCHIKEY DLYVTEULDNMQAR-AAXWLKRGSA-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$SPLASH: splash10-059i-4972000000-135a1bd822081fc490d4
PK$NUM_PEAK: 327
PK$PEAK: m/z int. rel.int.
  51.0 0.3 3
  53.0 3.6 36
  54.0 1.1 11
  55.1 29.8 298
  56.1 2.5 25
  57.1 6.3 63
  58.1 1.7 17
  59.0 4.8 48
  60.1 0.6 6
  65.1 1.6 16
  66.1 1.0 10
  67.1 18.8 188
  68.1 4.7 47
  69.1 12.8 128
  70.1 2.3 23
  71.1 4.5 45
  72.1 0.7 7
  73.1 7.6 76
  74.1 7.7 77
  75.1 0.6 6
  77.1 5.5 55
  78.1 1.5 15
  79.1 18.2 182
  80.1 5.0 50
  81.1 34.8 348
  82.1 5.6 56
  83.1 14.7 147
  84.1 4.9 49
  85.1 4.4 44
  86.1 0.6 6
  87.1 2.3 23
  88.1 0.8 8
  89.1 0.3 3
  91.1 15.9 159
  92.1 4.3 43
  93.1 30.9 309
  94.1 15.0 150
  95.1 29.7 297
  96.1 5.0 50
  97.1 7.8 78
  98.1 2.1 21
  99.1 3.8 38
  100.1 0.7 7
  101.0 1.3 13
  102.1 0.3 3
  103.1 1.2 12
  104.1 1.3 13
  105.1 25.2 252
  106.1 10.2 102
  107.1 30.2 302
  108.1 13.2 132
  109.1 28.6 286
  110.1 6.9 69
  111.1 7.5 75
  112.1 2.4 24
  113.1 1.6 16
  114.1 0.8 8
  115.1 17.4 174
  116.1 10.0 100
  117.1 6.2 62
  118.1 3.7 37
  119.1 19.1 191
  120.1 8.8 88
  121.1 26.4 264
  122.1 9.9 99
  123.1 12.2 122
  124.1 4.4 44
  125.1 4.2 42
  126.1 1.6 16
  126.6 0.4 4
  127.1 1.3 13
  128.1 1.8 18
  129.1 4.1 41
  130.1 2.0 20
  131.1 11.8 118
  132.1 5.1 51
  133.1 20.1 201
  133.6 0.3 3
  134.1 6.6 66
  135.1 15.7 157
  136.1 5.4 54
  137.1 7.2 72
  138.1 2.5 25
  139.1 3.1 31
  140.1 1.0 10
  141.1 4.0 40
  142.1 1.9 19
  143.1 8.8 88
  144.1 4.0 40
  145.1 22.5 225
  146.1 6.6 66
  147.1 22.8 228
  147.6 0.3 3
  148.1 5.6 56
  149.1 10.3 103
  150.1 3.3 33
  151.1 4.2 42
  152.1 1.4 14
  153.1 2.4 24
  154.1 21.6 216
  155.1 6.3 63
  156.1 2.1 21
  157.1 11.9 119
  158.1 3.8 38
  159.1 19.9 199
  160.1 5.2 52
  161.1 11.6 116
  162.1 4.2 42
  163.1 12.8 128
  164.1 5.1 51
  165.1 3.9 39
  166.1 1.2 12
  167.1 1.5 15
  168.1 8.4 84
  169.1 4.0 40
  170.1 1.5 15
  171.1 8.6 86
  172.1 2.7 27
  173.1 9.4 94
  174.1 3.2 32
  175.1 11.0 110
  176.1 2.8 28
  177.1 4.8 48
  178.1 1.9 19
  179.1 1.8 18
  180.1 1.5 15
  181.1 3.0 30
  182.1 1.1 11
  183.1 3.5 35
  184.1 1.3 13
  185.1 6.8 68
  186.1 2.5 25
  187.1 7.4 74
  188.1 3.4 34
  189.1 5.7 57
  190.1 1.5 15
  191.1 2.6 26
  192.1 1.0 10
  193.1 2.2 22
  194.1 5.3 53
  195.1 13.8 138
  196.1 4.3 43
  197.1 5.8 58
  198.1 2.1 21
  199.1 7.4 74
  200.1 2.5 25
  201.1 9.8 98
  202.1 2.4 24
  203.1 3.7 37
  204.1 2.8 28
  205.1 2.5 25
  206.1 2.5 25
  207.1 5.2 52
  208.1 7.4 74
  209.1 3.8 38
  210.1 1.4 14
  211.1 5.8 58
  212.2 1.8 18
  213.1 6.7 67
  214.2 3.3 33
  215.1 6.0 60
  216.1 2.3 23
  217.2 5.5 55
  218.1 2.7 27
  219.2 4.3 43
  220.1 2.6 26
  221.1 2.9 29
  222.2 0.9 9
  223.1 1.4 14
  224.2 0.7 7
  225.1 3.0 30
  226.2 1.8 18
  227.2 5.1 51
  228.2 1.8 18
  229.2 7.3 73
  230.2 2.6 26
  231.2 4.3 43
  232.2 16.1 161
  233.2 5.4 54
  234.2 1.7 17
  235.2 1.5 15
  236.1 0.6 6
  237.2 1.2 12
  238.2 0.7 7
  239.2 2.0 20
  240.2 0.9 9
  241.2 4.1 41
  242.2 1.5 15
  243.2 3.7 37
  244.2 3.9 39
  245.2 4.8 48
  246.2 2.0 20
  247.2 5.3 53
  248.2 2.2 22
  249.2 4.9 49
  250.2 1.8 18
  251.2 2.9 29
  252.2 2.1 21
  253.2 37.2 372
  254.2 8.4 84
  255.2 2.7 27
  256.2 0.9 9
  257.2 2.8 28
  258.2 2.9 29
  259.2 2.4 24
  260.2 2.1 21
  261.2 3.8 38
  262.2 2.6 26
  263.2 2.4 24
  264.2 1.1 11
  265.2 4.2 42
  266.2 2.6 26
  267.2 1.3 13
  268.2 0.6 6
  269.2 8.3 83
  270.2 7.2 72
  271.1 100.0 999
  272.2 28.1 281
  273.2 4.9 49
  274.2 2.0 20
  275.2 1.5 15
  276.2 1.7 17
  277.2 1.2 12
  278.1 0.6 6
  279.2 1.1 11
  280.2 0.4 4
  281.2 2.7 27
  282.2 0.9 9
  283.2 1.3 13
  284.2 0.6 6
  285.2 1.4 14
  286.2 1.7 17
  287.2 7.9 79
  288.2 8.2 82
  289.2 90.1 900
  290.2 21.5 215
  291.2 3.2 32
  292.2 1.2 12
  293.2 0.9 9
  294.2 0.4 4
  295.2 1.3 13
  296.2 0.4 4
  297.2 1.4 14
  298.2 0.6 6
  299.2 7.7 77
  300.2 2.6 26
  301.2 1.3 13
  302.2 0.7 7
  303.2 1.0 10
  304.2 0.5 5
  305.2 0.7 7
  306.2 0.3 3
  307.2 1.8 18
  308.2 0.6 6
  309.2 0.5 5
  310.2 0.5 5
  311.2 0.9 9
  312.2 0.9 9
  313.2 2.2 22
  314.2 1.4 14
  315.2 1.7 17
  316.2 1.5 15
  317.2 1.7 17
  318.2 0.7 7
  319.2 0.5 5
  321.2 1.1 11
  322.2 0.4 4
  323.2 0.6 6
  325.2 1.3 13
  326.2 0.8 8
  327.2 1.6 16
  328.2 1.1 11
  329.2 1.0 10
  330.2 0.6 6
  331.3 2.0 20
  332.3 0.8 8
  333.2 0.4 4
  335.2 0.5 5
  336.3 0.5 5
  337.2 1.3 13
  338.2 0.4 4
  339.2 1.8 18
  340.2 0.6 6
  341.3 0.9 9
  342.2 0.6 6
  343.2 2.1 21
  344.3 1.2 12
  345.2 0.8 8
  346.3 0.3 3
  351.2 0.4 4
  352.2 0.3 3
  353.2 3.4 34
  354.2 1.8 18
  355.2 7.0 70
  356.2 2.1 21
  357.2 6.0 60
  358.2 2.0 20
  359.2 0.9 9
  360.2 1.0 10
  361.2 0.4 4
  362.2 0.5 5
  366.3 0.3 3
  367.2 0.4 4
  368.3 3.5 35
  369.2 1.6 16
  370.3 0.8 8
  371.2 6.3 63
  372.3 2.9 29
  373.3 6.2 62
  374.3 1.9 19
  375.3 1.7 17
  376.3 0.5 5
  384.3 2.0 20
  385.3 1.1 11
  386.3 41.8 418
  387.3 12.4 124
  388.3 2.3 23
  389.3 1.6 16
  390.3 0.5 5
  391.3 0.6 6
  400.2 0.5 5
  402.3 1.5 15
  403.3 0.6 6
  404.3 7.2 72
  405.3 2.4 24
  406.3 0.5 5
  420.3 0.3 3
//