ACCESSION: MSBNK-Nihon_Univ-NU000045
RECORD_TITLE: 7beta,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.25, 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$NAME: 7beta,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20+,21-,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 10295397
CH$LINK: LIPIDBANK BBA0052
CH$LINK: NIKKAJI J1.252.265G
CH$LINK: INCHIKEY XPMSMFOWYBQWHS-KQLZVSNCSA-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$SPLASH: splash10-0ab9-4972000000-88884e3882fe1ba10b63
PK$NUM_PEAK: 358
PK$PEAK: m/z int. rel.int.
  50.0 0.1 1
  51.0 0.3 3
  52.0 0.2 2
  53.0 3.4 34
  54.1 1.2 12
  55.1 31.2 312
  56.1 2.4 24
  57.1 5.3 53
  58.1 1.9 19
  59.0 4.3 43
  60.0 0.4 4
  61.1 0.2 2
  63.1 0.1 1
  64.1 0.1 1
  65.1 1.4 14
  66.1 1.0 10
  67.1 21.0 210
  68.1 4.4 44
  69.1 14.8 148
  70.1 2.1 21
  71.1 3.9 39
  72.1 0.5 5
  73.1 6.6 66
  74.1 7.4 74
  75.1 0.6 6
  76.1 0.1 1
  77.1 4.4 44
  78.1 1.2 12
  79.1 14.5 145
  80.1 4.2 42
  81.1 36.6 366
  82.1 5.1 51
  83.1 15.6 156
  83.6 0.1 1
  84.1 4.6 46
  85.1 3.4 34
  86.1 0.5 5
  87.1 2.1 21
  88.1 0.6 6
  89.0 0.2 2
  90.0 0.2 2
  91.1 12.1 121
  92.1 3.5 35
  92.6 0.1 1
  93.1 22.5 225
  93.6 0.1 1
  94.1 8.9 89
  94.6 0.1 1
  95.1 36.0 360
  96.1 9.1 91
  97.1 7.9 79
  98.1 1.7 17
  99.1 2.9 29
  99.6 0.1 1
  100.1 0.6 6
  100.6 0.1 1
  101.1 1.0 10
  102.1 0.3 3
  103.0 0.8 8
  104.1 1.1 11
  104.6 0.1 1
  105.1 25.2 252
  106.1 9.7 97
  106.6 0.2 2
  107.1 22.5 225
  107.6 0.2 2
  108.1 9.5 95
  108.6 0.1 1
  109.1 29.7 297
  110.1 7.2 72
  111.1 5.8 58
  112.1 1.3 13
  113.1 1.7 17
  113.6 0.2 2
  114.1 0.7 7
  114.6 0.1 1
  115.1 14.9 149
  115.6 0.1 1
  116.1 9.1 91
  117.1 4.5 45
  118.1 2.7 27
  119.1 17.7 177
  119.6 0.2 2
  120.1 8.1 81
  120.6 0.2 2
  121.1 26.8 268
  121.6 0.1 1
  122.1 8.9 89
  122.6 0.1 1
  123.1 12.3 123
  123.6 0.1 1
  124.1 3.2 32
  125.1 3.1 31
  126.1 0.6 6
  127.1 1.2 12
  127.6 0.2 2
  128.1 1.2 12
  129.1 2.5 25
  129.6 0.1 1
  130.1 1.2 12
  130.6 0.1 1
  131.1 7.6 76
  132.1 4.1 41
  133.1 15.8 158
  134.1 5.7 57
  134.6 0.2 2
  135.1 17.9 179
  136.1 5.6 56
  136.6 0.2 2
  137.1 8.5 85
  137.6 0.1 1
  138.1 2.7 27
  139.1 3.4 34
  140.1 0.7 7
  141.1 3.0 30
  142.1 1.2 12
  143.1 3.3 33
  143.6 0.1 1
  144.1 2.1 21
  144.6 0.1 1
  145.1 14.8 148
  146.1 4.5 45
  147.1 21.4 214
  148.1 6.1 61
  148.6 0.2 2
  149.1 19.0 190
  150.1 4.8 48
  150.6 0.1 1
  151.1 3.7 37
  152.1 1.2 12
  153.1 2.0 20
  154.1 15.9 159
  155.1 3.8 38
  156.1 1.0 10
  157.1 3.4 34
  157.6 0.1 1
  158.1 1.5 15
  159.1 22.5 225
  160.1 4.7 47
  161.1 9.8 98
  162.1 3.5 35
  163.1 9.2 92
  164.1 5.0 50
  164.6 0.1 1
  165.1 7.3 73
  166.1 1.4 14
  167.1 1.2 12
  168.1 6.8 68
  169.1 1.9 19
  170.1 0.6 6
  171.1 3.2 32
  172.1 1.0 10
  173.1 9.1 91
  174.1 2.6 26
  175.1 11.0 110
  176.1 2.8 28
  177.1 3.9 39
  178.1 1.5 15
  179.1 3.6 36
  180.1 1.0 10
  181.1 1.1 11
  182.1 0.4 4
  183.1 1.0 10
  184.1 0.4 4
  185.1 3.6 36
  186.1 1.2 12
  187.1 6.8 68
  188.1 6.1 61
  189.1 6.6 66
  190.1 1.6 16
  191.1 3.4 34
  192.1 1.1 11
  193.1 2.4 24
  194.1 4.5 45
  195.1 9.2 92
  196.1 3.1 31
  197.1 1.4 14
  198.1 0.5 5
  199.1 5.5 55
  200.1 2.3 23
  201.1 8.4 84
  202.1 4.1 41
  203.2 10.3 103
  204.1 2.3 23
  205.1 2.3 23
  206.1 2.1 21
  207.1 3.0 30
  208.1 6.3 63
  209.1 2.2 22
  210.1 0.7 7
  211.1 1.2 12
  212.1 0.4 4
  213.1 5.7 57
  214.2 2.1 21
  215.2 6.8 68
  216.2 18.5 185
  217.2 8.2 82
  218.2 2.2 22
  219.1 2.0 20
  220.1 2.4 24
  221.1 1.9 19
  222.1 0.8 8
  223.1 0.8 8
  224.2 0.4 4
  225.2 0.9 9
  226.1 0.4 4
  227.2 3.5 35
  228.2 4.7 47
  229.2 8.5 85
  230.2 2.8 28
  231.2 6.2 62
  232.1 2.4 24
  233.2 4.9 49
  234.2 2.4 24
  235.2 1.4 14
  236.2 0.8 8
  237.1 0.6 6
  238.1 0.2 2
  239.1 0.8 8
  240.2 0.4 4
  241.2 3.2 32
  242.2 3.1 31
  243.2 2.9 29
  244.2 0.8 8
  245.2 2.1 21
  246.2 2.5 25
  247.2 2.4 24
  248.2 1.1 11
  249.2 5.5 55
  250.2 3.3 33
  251.2 1.2 12
  252.2 0.3 3
  253.2 1.3 13
  254.2 6.2 62
  255.1 100.0 999
  256.2 30.6 306
  257.2 4.8 48
  258.2 0.9 9
  259.2 1.5 15
  260.2 2.9 29
  261.2 3.2 32
  262.2 0.9 9
  263.2 2.2 22
  264.2 0.9 9
  265.2 0.6 6
  266.2 0.2 2
  267.2 0.4 4
  268.2 0.2 2
  269.2 0.6 6
  270.2 0.4 4
  271.2 2.6 26
  272.2 6.7 67
  273.2 90.3 902
  274.2 23.3 233
  275.2 3.7 37
  276.2 0.6 6
  277.1 0.8 8
  278.2 0.5 5
  279.2 0.4 4
  280.2 0.2 2
  281.2 0.8 8
  282.2 0.3 3
  283.2 8.8 88
  284.2 2.6 26
  285.2 0.9 9
  286.2 0.3 3
  287.2 0.5 5
  288.2 0.3 3
  289.2 0.5 5
  290.2 0.3 3
  291.2 1.1 11
  292.2 1.2 12
  293.2 0.4 4
  294.2 0.2 2
  295.2 0.6 6
  296.2 0.6 6
  297.2 1.8 18
  298.2 0.5 5
  299.2 0.6 6
  300.2 0.5 5
  301.2 1.7 17
  302.2 0.6 6
  303.2 0.5 5
  304.2 0.2 2
  305.2 0.4 4
  306.2 0.2 2
  307.2 0.1 1
  309.2 0.6 6
  310.2 0.4 4
  311.2 0.3 3
  312.2 0.2 2
  313.2 0.8 8
  314.2 0.7 7
  315.2 2.1 21
  316.2 0.7 7
  317.2 1.9 19
  318.2 0.6 6
  319.2 0.4 4
  320.2 0.2 2
  321.2 0.4 4
  322.2 0.1 1
  323.2 1.8 18
  324.2 0.5 5
  325.2 0.4 4
  326.2 0.2 2
  327.2 1.2 12
  328.2 1.1 11
  329.2 0.7 7
  330.2 0.3 3
  331.2 0.4 4
  332.2 0.2 2
  333.2 0.2 2
  337.2 0.4 4
  338.3 0.6 6
  339.2 1.4 14
  340.2 0.4 4
  341.2 1.6 16
  342.2 0.6 6
  343.2 0.9 9
  344.2 2.7 27
  345.2 1.9 19
  346.2 0.9 9
  347.2 0.2 2
  348.1 0.3 3
  351.1 0.1 1
  353.2 0.2 2
  354.2 0.3 3
  355.2 8.9 89
  356.2 3.6 36
  357.2 12.7 127
  358.3 3.8 38
  359.2 6.4 64
  360.2 1.9 19
  361.3 0.4 4
  362.2 0.1 1
  366.2 0.1 1
  367.2 0.1 1
  368.2 0.3 3
  369.2 0.7 7
  370.2 42.2 422
  371.3 12.5 125
  372.2 2.3 23
  373.3 2.1 21
  374.2 0.6 6
  375.3 0.8 8
  376.3 0.2 2
  384.2 0.4 4
  385.2 0.2 2
  386.2 2.6 26
  387.2 0.8 8
  388.3 8.1 81
  389.3 2.4 24
  390.3 0.5 5
  391.3 0.1 1
  402.2 0.1 1
  404.2 0.5 5
  405.2 0.2 2
  406.2 0.2 2
//