ACCESSION: MSBNK-Nihon_Univ-NU000050
RECORD_TITLE: 3alpha,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$NAME: 3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295400
CH$LINK: LIPIDBANK BBA0089
CH$LINK: NIKKAJI J1.252.243F
CH$LINK: INCHIKEY DLYVTEULDNMQAR-MEAQBNKYSA-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$SPLASH: splash10-00dr-4982000000-557ae38517f371276e2a
PK$NUM_PEAK: 318
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 3.4 34
  54.1 1.0 10
  55.1 27.4 274
  56.1 2.4 24
  57.1 6.0 60
  58.1 3.1 31
  59.0 4.5 45
  60.1 0.7 7
  61.1 0.3 3
  65.1 1.5 15
  66.1 0.9 9
  67.1 17.2 172
  68.1 4.1 41
  69.1 11.6 116
  70.1 2.1 21
  71.1 4.0 40
  72.1 0.6 6
  73.1 6.7 67
  74.1 5.6 56
  75.1 0.5 5
  77.1 4.9 49
  78.1 1.3 13
  79.1 15.7 157
  80.1 4.2 42
  81.1 31.1 311
  82.1 5.0 50
  83.1 13.3 133
  84.1 4.3 43
  85.1 3.9 39
  86.1 0.5 5
  87.1 2.0 20
  88.1 0.7 7
  89.0 0.3 3
  91.1 13.6 136
  92.1 3.7 37
  93.1 25.6 256
  94.1 12.0 120
  95.1 27.7 277
  96.1 4.3 43
  97.1 6.4 64
  98.1 1.7 17
  99.1 3.2 32
  100.1 0.7 7
  101.1 1.2 12
  102.1 0.4 4
  103.0 1.1 11
  104.1 1.1 11
  105.1 21.7 217
  106.1 7.3 73
  107.1 22.7 227
  108.1 8.4 84
  109.1 22.8 228
  110.1 4.9 49
  111.1 5.2 52
  112.1 1.7 17
  113.1 1.3 13
  114.1 0.7 7
  115.1 13.8 138
  116.1 6.0 60
  117.1 5.2 52
  118.1 4.0 40
  119.1 16.1 161
  120.1 6.8 68
  121.1 19.2 192
  122.1 7.1 71
  123.1 9.2 92
  124.1 2.8 28
  125.1 3.1 31
  126.1 1.1 11
  127.1 1.1 11
  128.1 1.5 15
  129.1 3.7 37
  130.1 1.9 19
  131.1 10.5 105
  132.1 4.1 41
  133.1 16.0 160
  134.1 5.3 53
  135.1 12.4 124
  136.1 4.1 41
  137.1 5.1 51
  138.1 1.6 16
  139.1 2.3 23
  140.1 0.7 7
  141.1 3.5 35
  142.1 1.7 17
  143.1 8.3 83
  144.1 3.7 37
  145.1 16.7 167
  146.1 5.1 51
  147.1 16.8 168
  148.1 4.6 46
  149.1 8.7 87
  150.1 2.5 25
  151.1 3.0 30
  152.1 1.1 11
  153.1 2.0 20
  154.1 17.0 170
  155.1 5.4 54
  156.1 2.0 20
  157.1 12.3 123
  158.1 4.0 40
  159.1 14.8 148
  160.1 4.4 44
  161.1 10.2 102
  162.1 4.8 48
  163.1 8.7 87
  164.1 3.6 36
  165.1 3.7 37
  166.1 0.9 9
  167.1 1.2 12
  168.1 7.0 70
  169.1 3.9 39
  170.1 1.5 15
  171.1 8.3 83
  172.1 2.9 29
  173.1 8.1 81
  174.1 3.0 30
  175.1 9.3 93
  176.1 2.6 26
  177.1 3.9 39
  178.1 1.6 16
  179.1 1.6 16
  180.1 0.8 8
  181.1 1.9 19
  182.1 0.8 8
  183.1 3.4 34
  184.1 1.4 14
  185.1 6.8 68
  186.1 3.5 35
  187.1 6.7 67
  188.1 2.7 27
  189.1 4.8 48
  190.1 1.6 16
  191.1 2.4 24
  192.1 0.8 8
  193.1 1.6 16
  194.1 4.2 42
  195.1 10.5 105
  196.1 3.2 32
  197.1 5.4 54
  198.1 2.8 28
  199.1 9.2 92
  200.1 3.4 34
  201.1 9.0 90
  202.1 2.5 25
  203.1 3.5 35
  204.1 2.5 25
  205.1 1.8 18
  206.1 1.7 17
  207.1 3.5 35
  208.1 7.0 70
  209.1 3.4 34
  210.1 0.9 9
  211.1 5.5 55
  212.1 2.1 21
  213.1 6.9 69
  214.1 7.7 77
  215.1 7.1 71
  216.1 2.7 27
  217.1 3.9 39
  218.2 2.5 25
  219.1 2.2 22
  220.1 1.4 14
  221.1 1.7 17
  222.1 0.8 8
  223.1 1.1 11
  224.2 0.6 6
  225.2 3.4 34
  226.2 3.7 37
  227.2 6.9 69
  228.2 2.4 24
  229.2 7.2 72
  230.1 2.6 26
  231.2 3.7 37
  232.2 8.1 81
  233.2 2.9 29
  234.2 1.0 10
  235.1 1.0 10
  236.1 0.4 4
  237.1 1.5 15
  238.2 0.7 7
  239.2 2.8 28
  240.2 1.7 17
  241.2 3.9 39
  242.2 1.4 14
  243.2 4.3 43
  244.2 4.1 41
  245.2 4.4 44
  246.2 2.0 20
  247.2 3.1 31
  248.2 1.3 13
  249.2 2.4 24
  250.2 0.9 9
  251.2 2.4 24
  252.2 2.5 25
  253.2 54.7 546
  254.2 13.1 131
  255.2 3.4 34
  256.2 1.0 10
  257.2 1.9 19
  258.2 2.0 20
  259.2 1.7 17
  260.2 1.5 15
  261.2 2.2 22
  262.2 2.0 20
  263.1 1.9 19
  264.2 1.1 11
  265.2 2.8 28
  266.2 1.9 19
  267.2 1.2 12
  268.2 0.6 6
  269.2 6.7 67
  270.2 3.7 37
  271.2 100.0 999
  272.2 23.3 233
  273.2 4.2 42
  274.2 1.4 14
  275.2 1.1 11
  276.2 1.8 18
  277.2 1.1 11
  278.2 0.6 6
  279.2 0.9 9
  280.1 0.4 4
  281.2 4.9 49
  282.2 1.4 14
  283.2 1.0 10
  284.2 0.4 4
  285.2 1.2 12
  286.2 1.3 13
  287.2 5.0 50
  288.2 7.9 79
  289.2 55.3 552
  290.2 12.9 129
  291.2 2.1 21
  292.2 0.8 8
  293.2 0.8 8
  294.2 0.5 5
  295.2 1.4 14
  296.2 0.5 5
  297.2 1.2 12
  298.2 0.5 5
  299.2 5.0 50
  300.2 1.8 18
  301.2 1.0 10
  302.2 0.6 6
  303.2 0.9 9
  304.2 0.5 5
  305.2 0.4 4
  307.2 1.0 10
  308.2 0.4 4
  309.2 0.5 5
  310.2 0.4 4
  311.2 0.9 9
  312.2 0.8 8
  313.2 2.3 23
  314.2 2.0 20
  315.2 1.3 13
  316.2 0.7 7
  317.2 0.9 9
  318.2 0.4 4
  319.2 0.5 5
  321.2 1.3 13
  322.2 0.4 4
  323.2 0.4 4
  325.2 1.2 12
  326.2 0.9 9
  327.2 1.7 17
  328.2 0.8 8
  329.2 0.7 7
  330.2 0.5 5
  331.2 1.3 13
  332.2 0.7 7
  333.2 0.3 3
  335.2 0.5 5
  336.2 0.6 6
  337.2 1.7 17
  338.2 0.5 5
  339.2 1.6 16
  340.2 0.6 6
  341.2 0.7 7
  342.2 0.7 7
  343.2 1.3 13
  344.2 0.8 8
  345.2 0.6 6
  351.2 0.3 3
  353.2 4.0 40
  354.2 2.0 20
  355.2 9.0 90
  356.2 2.7 27
  357.2 8.0 80
  358.2 2.7 27
  359.2 0.7 7
  360.2 1.4 14
  361.2 0.4 4
  362.2 0.3 3
  367.2 0.5 5
  368.2 8.2 82
  369.2 3.0 30
  370.3 1.1 11
  371.2 4.5 45
  372.3 2.1 21
  373.3 3.2 32
  374.2 1.0 10
  375.3 0.7 7
  384.3 1.7 17
  385.3 0.9 9
  386.3 27.4 274
  387.3 8.1 81
  388.3 1.6 16
  389.3 1.0 10
  390.3 0.3 3
  400.2 0.5 5
  402.2 0.9 9
  403.2 0.4 4
  404.2 4.8 48
  405.2 1.5 15
  406.3 0.3 3
//