ACCESSION: MSBNK-Nihon_Univ-NU000042
RECORD_TITLE: 7alpha,12alpha-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$NAME: 7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295394
CH$LINK: LIPIDBANK BBA0049
CH$LINK: NIKKAJI J1.252.261D
CH$LINK: INCHIKEY XPMSMFOWYBQWHS-KGFCUSQPSA-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$SPLASH: splash10-0ab9-5983000000-30ba07cbf9d9e7778edc
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  53.0 2.7 27
  54.1 1.0 10
  55.1 25.1 251
  56.1 1.9 19
  57.1 3.8 38
  58.1 1.9 19
  59.0 3.5 35
  60.1 0.4 4
  65.1 1.2 12
  66.1 0.7 7
  67.1 16.7 167
  68.1 3.0 30
  69.1 11.5 115
  70.1 1.6 16
  71.1 2.8 28
  72.1 0.4 4
  73.1 5.0 50
  74.1 2.7 27
  77.1 3.6 36
  78.1 1.0 10
  79.1 11.5 115
  80.1 3.0 30
  81.1 26.6 266
  82.1 3.5 35
  83.1 11.5 115
  84.1 3.3 33
  85.1 2.7 27
  86.1 0.4 4
  87.1 1.6 16
  88.1 0.4 4
  91.1 10.1 101
  92.1 2.4 24
  93.1 15.9 159
  94.1 5.4 54
  95.1 25.9 259
  96.1 5.6 56
  97.1 5.9 59
  98.1 1.3 13
  99.1 2.6 26
  100.1 0.6 6
  101.1 0.8 8
  103.1 0.7 7
  104.1 0.8 8
  105.1 14.6 146
  106.1 5.2 52
  107.1 16.3 163
  108.1 6.5 65
  109.1 23.5 235
  110.1 4.6 46
  111.1 4.2 42
  112.1 0.9 9
  113.1 1.5 15
  114.1 0.6 6
  115.1 6.2 62
  116.1 1.3 13
  117.1 3.9 39
  118.1 5.1 51
  119.1 13.9 139
  120.1 5.9 59
  121.1 18.0 180
  122.1 5.6 56
  123.1 7.9 79
  124.1 2.4 24
  125.1 2.3 23
  126.1 0.5 5
  127.1 1.1 11
  128.1 1.1 11
  129.1 2.4 24
  130.1 1.4 14
  131.1 7.5 75
  132.1 5.1 51
  133.1 11.6 116
  134.1 3.9 39
  135.1 10.6 106
  136.1 3.5 35
  137.1 3.9 39
  138.1 1.6 16
  139.1 2.4 24
  140.1 0.5 5
  141.1 4.9 49
  142.1 1.3 13
  143.1 3.6 36
  144.1 2.2 22
  145.1 24.4 244
  146.1 5.5 55
  147.1 14.2 142
  148.1 3.7 37
  149.1 7.8 78
  150.1 2.2 22
  151.1 1.9 19
  152.1 0.7 7
  153.1 1.0 10
  154.1 7.7 77
  155.1 3.0 30
  156.1 1.1 11
  157.1 3.8 38
  158.1 1.5 15
  159.1 13.3 133
  160.1 3.0 30
  161.1 7.1 71
  162.1 2.2 22
  163.1 5.5 55
  164.1 1.6 16
  165.1 2.6 26
  166.1 0.6 6
  167.1 0.9 9
  168.1 0.9 9
  169.1 1.6 16
  170.1 0.7 7
  171.1 4.0 40
  172.1 1.5 15
  173.1 8.9 89
  174.1 2.7 27
  175.1 4.7 47
  176.1 1.3 13
  177.1 2.9 29
  178.1 1.7 17
  179.1 1.3 13
  180.1 0.7 7
  181.1 0.8 8
  182.1 0.3 3
  183.1 1.2 12
  184.1 0.5 5
  185.1 4.0 40
  186.1 1.3 13
  187.1 6.9 69
  188.1 1.8 18
  189.1 3.0 30
  190.1 0.9 9
  191.1 1.7 17
  192.1 0.6 6
  193.1 1.5 15
  194.1 0.9 9
  195.1 2.5 25
  196.1 0.7 7
  197.2 1.5 15
  198.1 0.7 7
  199.1 4.6 46
  200.1 1.6 16
  201.1 5.7 57
  202.2 2.5 25
  203.2 7.5 75
  204.2 1.6 16
  205.1 1.8 18
  206.1 0.7 7
  207.1 3.6 36
  208.1 2.1 21
  209.1 1.5 15
  210.1 0.5 5
  211.1 3.5 35
  212.1 1.0 10
  213.1 8.2 82
  214.2 2.6 26
  215.2 6.3 63
  216.2 5.5 55
  217.2 5.7 57
  218.2 1.5 15
  219.2 1.4 14
  220.2 0.8 8
  221.1 1.1 11
  222.2 0.4 4
  223.1 0.6 6
  224.1 0.3 3
  225.2 1.0 10
  226.2 0.6 6
  227.2 3.0 30
  228.2 16.0 160
  229.2 11.5 115
  230.2 3.5 35
  231.2 8.2 82
  232.2 2.2 22
  233.2 2.4 24
  234.2 1.4 14
  235.2 1.1 11
  236.2 0.6 6
  237.2 0.6 6
  239.2 1.2 12
  240.2 0.7 7
  241.2 1.8 18
  242.2 1.7 17
  243.2 1.2 12
  244.2 0.5 5
  245.2 1.6 16
  246.2 1.6 16
  247.2 2.7 27
  248.2 1.3 13
  249.2 4.9 49
  250.2 1.5 15
  251.2 0.9 9
  252.2 0.3 3
  253.2 1.8 18
  254.2 2.1 21
  255.2 100.0 999
  256.2 29.1 291
  257.2 4.7 47
  258.2 0.8 8
  259.2 1.2 12
  260.2 9.8 98
  261.2 32.1 321
  262.2 6.6 66
  263.2 3.1 31
  264.2 1.0 10
  265.2 0.5 5
  267.2 0.4 4
  269.2 0.5 5
  271.2 3.4 34
  272.2 1.4 14
  273.2 14.7 147
  274.2 7.3 73
  275.2 1.9 19
  276.2 0.5 5
  277.2 1.0 10
  278.2 0.5 5
  279.2 0.5 5
  281.2 0.8 8
  282.2 0.4 4
  283.2 6.4 64
  284.2 2.4 24
  285.2 0.8 8
  287.2 0.5 5
  289.2 0.3 3
  291.2 0.4 4
  292.2 1.2 12
  293.2 0.4 4
  295.2 0.6 6
  296.2 1.1 11
  297.3 3.2 32
  298.2 0.8 8
  299.2 0.6 6
  300.2 0.5 5
  301.2 0.6 6
  305.2 0.5 5
  309.3 0.3 3
  310.2 0.4 4
  313.3 1.1 11
  314.2 1.0 10
  315.3 3.6 36
  316.2 1.0 10
  317.2 0.6 6
  323.2 1.9 19
  324.3 0.5 5
  327.2 1.0 10
  328.3 0.8 8
  329.2 0.5 5
  337.2 0.3 3
  338.3 0.5 5
  339.3 0.6 6
  341.3 1.2 12
  342.2 0.4 4
  343.3 0.6 6
  344.2 0.5 5
  345.3 0.7 7
  355.2 16.7 167
  356.2 5.4 54
  357.2 9.1 91
  358.3 2.6 26
  359.3 10.3 103
  360.3 2.9 29
  361.3 0.5 5
  368.3 0.6 6
  370.2 72.3 722
  371.3 22.2 222
  372.3 4.0 40
  373.2 2.1 21
  374.3 0.6 6
  386.3 1.0 10
  387.3 0.4 4
  388.3 4.0 40
  389.3 1.2 12
  406.3 0.5 5
//