ACCESSION: MSBNK-Nihon_Univ-NU000047
RECORD_TITLE: 3alpha,7alpha,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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Lagocholic 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 10295398
CH$LINK: LIPIDBANK BBA0085
CH$LINK: NIKKAJI J1.252.240A
CH$LINK: INCHIKEY DLYVTEULDNMQAR-IORFIOCPSA-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$SPLASH: splash10-05fr-5983000000-7a7257fa76a2aea9f7b8
PK$NUM_PEAK: 317
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 3.7 37
  54.0 1.1 11
  55.1 31.3 313
  56.1 2.6 26
  57.1 6.7 67
  58.1 2.1 21
  59.0 5.0 50
  60.1 0.6 6
  61.1 0.4 4
  65.1 1.6 16
  66.1 0.9 9
  67.1 18.3 183
  68.1 3.8 38
  69.1 12.6 126
  70.1 2.1 21
  71.1 4.2 42
  72.1 0.6 6
  73.1 7.3 73
  74.1 4.0 40
  75.1 0.4 4
  77.1 5.4 54
  78.1 1.4 14
  79.1 17.0 170
  80.1 4.2 42
  81.1 30.4 304
  82.1 4.6 46
  83.1 13.5 135
  84.1 4.1 41
  85.1 4.2 42
  86.1 0.6 6
  87.1 2.0 20
  88.1 0.6 6
  89.0 0.3 3
  91.0 15.1 151
  92.1 3.5 35
  93.1 25.0 250
  94.1 11.4 114
  95.1 26.9 269
  96.1 4.3 43
  97.1 6.7 67
  98.1 1.8 18
  99.1 3.6 36
  100.1 0.8 8
  101.1 1.2 12
  102.0 0.4 4
  103.0 1.2 12
  104.1 1.1 11
  105.1 21.4 214
  106.1 6.2 62
  107.1 24.3 243
  108.1 8.6 86
  109.1 20.0 200
  110.1 4.5 45
  111.1 5.3 53
  112.1 1.7 17
  113.1 1.5 15
  114.1 0.7 7
  115.1 9.0 90
  116.1 2.4 24
  117.1 5.5 55
  118.1 3.8 38
  119.1 15.7 157
  120.1 5.7 57
  121.1 20.4 204
  122.1 6.7 67
  123.1 8.9 89
  124.1 3.0 30
  125.1 3.5 35
  126.1 1.4 14
  126.6 0.4 4
  127.1 1.2 12
  128.1 1.7 17
  129.1 4.0 40
  130.1 2.1 21
  131.1 11.1 111
  132.1 4.2 42
  133.1 13.7 137
  133.6 0.3 3
  134.1 5.1 51
  135.1 11.1 111
  136.1 4.1 41
  137.1 5.2 52
  138.1 1.7 17
  139.1 2.4 24
  140.1 0.8 8
  141.1 4.2 42
  142.1 1.9 19
  143.1 8.3 83
  144.1 4.1 41
  145.1 17.6 176
  146.1 5.5 55
  147.1 15.8 158
  147.6 0.3 3
  148.1 4.7 47
  149.1 6.1 61
  150.1 2.2 22
  151.1 2.6 26
  152.1 1.0 10
  153.1 1.9 19
  154.1 10.6 106
  155.1 5.3 53
  156.1 2.1 21
  157.1 10.5 105
  158.1 4.4 44
  159.1 16.1 161
  160.1 5.0 50
  161.1 8.9 89
  162.1 3.1 31
  163.1 6.1 61
  164.1 2.9 29
  165.1 2.6 26
  166.1 0.7 7
  167.1 1.2 12
  168.1 7.4 74
  169.1 4.7 47
  170.1 1.8 18
  171.1 8.3 83
  172.1 3.7 37
  173.1 9.0 90
  174.1 3.1 31
  175.1 5.9 59
  176.1 2.1 21
  177.1 3.0 30
  178.1 1.4 14
  179.1 1.5 15
  180.1 0.6 6
  181.1 1.6 16
  182.1 0.8 8
  183.1 3.7 37
  184.1 1.6 16
  185.1 6.8 68
  186.1 2.6 26
  187.1 6.8 68
  188.1 2.1 21
  189.1 3.9 39
  190.1 1.9 19
  191.1 2.0 20
  192.1 0.7 7
  193.1 1.6 16
  194.1 2.5 25
  195.1 6.9 69
  196.1 1.8 18
  197.1 5.2 52
  198.1 2.4 24
  199.1 9.4 94
  200.1 3.9 39
  201.1 12.1 121
  202.1 3.1 31
  203.1 3.1 31
  204.1 1.1 11
  205.1 1.5 15
  206.1 0.7 7
  207.1 2.3 23
  208.1 3.1 31
  209.1 2.8 28
  210.1 0.8 8
  211.1 7.5 75
  212.1 2.7 27
  213.1 7.5 75
  214.1 4.9 49
  215.1 9.4 94
  216.1 3.9 39
  217.1 4.3 43
  218.1 2.3 23
  219.1 2.6 26
  220.1 0.8 8
  221.1 1.3 13
  222.1 0.7 7
  223.1 1.3 13
  224.1 0.6 6
  225.1 3.8 38
  226.1 6.3 63
  227.2 11.2 112
  228.2 4.5 45
  229.2 14.5 145
  230.2 4.0 40
  231.1 3.9 39
  232.2 5.2 52
  233.1 3.0 30
  234.1 1.2 12
  235.1 1.1 11
  236.2 0.5 5
  237.1 1.3 13
  238.2 0.8 8
  239.1 2.7 27
  240.2 1.6 16
  241.2 2.1 21
  242.1 1.1 11
  243.2 3.1 31
  244.2 4.8 48
  245.2 8.3 83
  246.2 3.5 35
  247.1 4.9 49
  248.1 1.7 17
  249.2 1.8 18
  250.2 1.1 11
  251.2 2.1 21
  252.2 1.6 16
  253.2 57.8 577
  254.2 14.5 145
  255.2 4.6 46
  256.2 1.2 12
  257.2 2.1 21
  258.2 2.2 22
  259.2 1.7 17
  260.2 1.5 15
  261.1 3.2 32
  262.2 1.6 16
  263.2 2.6 26
  264.2 1.7 17
  265.2 2.6 26
  266.2 1.1 11
  267.2 0.9 9
  268.2 0.6 6
  269.2 8.9 89
  270.2 4.7 47
  271.1 100.0 999
  272.2 37.4 374
  273.2 6.4 64
  274.2 1.9 19
  275.2 1.3 13
  276.2 1.1 11
  277.2 1.1 11
  278.2 0.7 7
  279.2 1.1 11
  280.1 0.5 5
  281.2 5.5 55
  282.2 1.7 17
  283.2 1.1 11
  284.2 0.5 5
  285.2 1.1 11
  286.1 0.7 7
  287.2 1.3 13
  288.2 1.5 15
  289.2 18.1 181
  290.2 4.6 46
  291.2 1.0 10
  292.2 0.9 9
  293.2 0.9 9
  294.2 0.5 5
  295.2 2.1 21
  296.2 0.6 6
  297.2 1.2 12
  298.2 0.6 6
  299.2 4.4 44
  300.2 1.8 18
  301.2 1.0 10
  302.2 0.7 7
  303.2 1.4 14
  304.2 0.6 6
  305.2 0.4 4
  307.2 0.8 8
  308.2 0.4 4
  309.2 0.4 4
  310.2 0.6 6
  311.2 1.2 12
  312.2 1.0 10
  313.2 4.2 42
  314.2 3.2 32
  315.2 1.5 15
  316.2 0.7 7
  317.2 0.6 6
  318.2 0.3 3
  319.2 0.3 3
  321.2 1.2 12
  322.1 0.4 4
  323.2 0.4 4
  325.2 1.5 15
  326.2 1.3 13
  327.2 1.8 18
  328.2 0.8 8
  329.2 0.7 7
  330.2 0.5 5
  331.2 2.1 21
  332.2 1.9 19
  333.2 0.6 6
  335.2 0.4 4
  336.2 0.4 4
  337.2 0.7 7
  339.2 2.2 22
  340.2 0.8 8
  341.2 1.0 10
  342.2 0.9 9
  343.2 1.9 19
  344.2 1.0 10
  345.2 0.7 7
  353.2 5.2 52
  354.2 2.6 26
  355.2 9.2 92
  356.2 2.7 27
  357.2 23.0 230
  358.2 7.0 70
  359.3 1.7 17
  360.2 1.0 10
  361.2 0.3 3
  367.2 0.6 6
  368.2 10.8 108
  369.2 3.7 37
  370.3 1.4 14
  371.2 6.7 67
  372.2 2.3 23
  373.2 5.5 55
  374.3 1.6 16
  375.3 1.9 19
  376.2 0.6 6
  384.3 2.0 20
  385.3 1.1 11
  386.3 34.6 346
  387.3 10.0 100
  388.3 2.1 21
  389.2 1.5 15
  390.2 0.4 4
  402.2 0.7 7
  404.2 5.9 59
  405.2 1.7 17
  406.2 0.4 4
//