ACCESSION: MSBNK-Nihon_Univ-NU000034
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.08, 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$NAME: 3alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Lagodeoxycholic Acid Methyl ester
CH$NAME: Isodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22-,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 10295392
CH$LINK: LIPIDBANK BBA0041
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-QFSGMOSZSA-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$SPLASH: splash10-0ab9-4972000000-babe2194b0b3a311d67c
PK$NUM_PEAK: 318
PK$PEAK: m/z int. rel.int.
  51.0 0.4 4
  53.0 5.0 50
  54.1 1.7 17
  55.1 40.5 405
  56.1 3.4 34
  57.1 7.2 72
  58.1 1.5 15
  59.0 6.1 61
  60.1 0.6 6
  65.1 2.2 22
  66.1 1.3 13
  67.1 26.8 268
  68.1 4.7 47
  69.1 17.6 176
  70.1 2.2 22
  71.1 4.7 47
  72.1 0.7 7
  73.1 8.6 86
  74.1 5.1 51
  75.1 0.5 5
  77.1 7.5 75
  78.1 1.9 19
  79.1 25.8 258
  80.1 5.9 59
  81.1 58.6 585
  82.1 7.9 79
  83.1 19.0 190
  84.1 8.1 81
  85.1 4.5 45
  86.1 0.7 7
  87.1 3.4 34
  88.1 0.8 8
  91.1 22.3 223
  92.1 5.3 53
  93.1 37.4 374
  94.1 14.7 147
  95.1 39.5 395
  96.1 6.0 60
  97.1 9.0 90
  98.1 3.1 31
  99.1 3.8 38
  100.1 1.0 10
  101.1 1.6 16
  102.1 0.4 4
  103.0 1.2 12
  104.1 1.5 15
  105.1 31.8 318
  106.1 11.0 110
  106.6 0.3 3
  107.1 41.5 415
  107.6 0.3 3
  108.1 14.6 146
  109.1 31.0 310
  110.1 6.0 60
  111.1 7.3 73
  112.1 2.4 24
  113.1 1.9 19
  113.6 0.3 3
  114.1 1.1 11
  115.1 13.4 134
  116.1 2.5 25
  117.1 6.5 65
  118.1 5.7 57
  119.1 23.3 233
  120.1 12.0 120
  120.6 0.5 5
  121.1 41.8 418
  121.6 0.4 4
  122.1 12.6 126
  123.1 14.0 140
  124.1 5.6 56
  125.1 3.8 38
  126.1 0.9 9
  127.1 2.0 20
  127.6 0.6 6
  128.1 1.9 19
  129.1 3.7 37
  130.1 1.9 19
  131.1 13.7 137
  132.1 4.9 49
  133.1 20.3 203
  134.1 7.8 78
  134.6 0.3 3
  135.1 18.7 187
  136.1 5.2 52
  137.1 7.3 73
  138.1 2.0 20
  139.1 2.4 24
  140.1 0.8 8
  141.1 4.1 41
  142.1 1.7 17
  143.1 6.2 62
  144.1 2.7 27
  145.1 20.8 208
  146.1 6.7 67
  147.1 33.7 337
  148.1 9.0 90
  148.6 0.4 4
  149.1 16.8 168
  150.1 3.6 36
  151.1 3.6 36
  151.6 0.3 3
  152.1 1.1 11
  153.1 1.9 19
  154.1 31.2 312
  155.1 6.7 67
  156.1 1.7 17
  157.1 7.4 74
  157.6 0.4 4
  158.1 3.2 32
  159.1 19.5 195
  160.1 6.7 67
  161.1 24.9 249
  162.1 7.7 77
  163.1 11.4 114
  164.1 2.8 28
  165.1 5.7 57
  166.1 1.1 11
  167.1 1.2 12
  168.1 5.3 53
  169.1 2.5 25
  170.1 0.9 9
  171.1 7.0 70
  172.1 2.7 27
  173.1 13.8 138
  174.1 5.2 52
  175.1 11.0 110
  176.1 2.9 29
  177.1 4.4 44
  178.1 1.8 18
  179.1 1.8 18
  180.1 0.6 6
  181.1 1.2 12
  182.1 0.7 7
  183.1 1.5 15
  184.1 0.7 7
  185.1 6.6 66
  186.1 2.4 24
  187.1 15.8 158
  188.1 4.1 41
  189.1 6.9 69
  190.1 2.2 22
  191.1 5.2 52
  192.2 1.7 17
  193.1 2.7 27
  194.1 3.1 31
  195.1 21.6 216
  196.1 4.3 43
  197.1 2.3 23
  198.1 0.8 8
  199.1 10.2 102
  200.1 5.6 56
  201.2 17.6 176
  202.2 6.3 63
  203.2 13.1 131
  204.2 2.8 28
  205.1 1.9 19
  206.1 0.8 8
  207.1 1.9 19
  208.1 23.6 236
  209.1 10.2 102
  210.1 1.6 16
  211.1 2.1 21
  212.1 0.9 9
  213.1 15.9 159
  214.2 6.8 68
  215.2 13.5 135
  216.2 9.2 92
  217.2 9.1 91
  218.2 3.6 36
  219.2 2.8 28
  220.2 1.0 10
  221.1 2.4 24
  222.2 0.9 9
  223.1 0.9 9
  224.1 0.4 4
  225.2 1.3 13
  226.2 0.8 8
  227.2 7.1 71
  228.2 6.9 69
  229.2 10.5 105
  230.2 3.8 38
  231.2 24.3 243
  232.2 7.2 72
  233.2 6.0 60
  234.2 2.5 25
  235.2 1.3 13
  236.2 0.5 5
  237.2 0.7 7
  239.2 1.2 12
  240.2 0.6 6
  241.2 4.0 40
  242.2 2.5 25
  243.2 3.1 31
  244.2 1.4 14
  245.2 2.9 29
  246.2 4.2 42
  247.2 3.8 38
  248.2 1.5 15
  249.2 11.5 115
  250.2 3.2 32
  251.2 1.6 16
  252.1 0.6 6
  253.2 5.4 54
  254.2 5.5 55
  255.1 99.9 998
  256.2 39.2 392
  257.2 6.1 61
  258.2 1.3 13
  259.2 2.0 20
  260.2 4.2 42
  261.2 2.9 29
  262.2 1.9 19
  263.2 2.9 29
  264.2 1.2 12
  265.2 1.0 10
  266.2 0.4 4
  267.2 0.7 7
  268.2 0.4 4
  269.2 1.1 11
  270.2 1.7 17
  271.2 12.5 125
  272.2 21.6 216
  273.1 100.0 999
  274.2 43.5 435
  275.2 7.4 74
  276.2 1.9 19
  277.1 1.8 18
  278.2 0.9 9
  279.2 0.9 9
  280.2 0.3 3
  281.2 1.2 12
  282.2 0.5 5
  283.2 6.6 66
  284.2 2.1 21
  285.2 1.2 12
  286.2 0.5 5
  287.2 1.0 10
  288.2 1.3 13
  289.2 2.0 20
  290.2 0.9 9
  291.2 4.7 47
  292.2 1.2 12
  293.2 0.5 5
  295.2 1.1 11
  296.2 0.6 6
  297.3 2.1 21
  298.3 0.7 7
  299.2 1.3 13
  300.2 0.8 8
  301.2 2.5 25
  302.3 1.2 12
  303.2 0.9 9
  304.2 0.3 3
  305.2 0.6 6
  306.2 0.4 4
  309.2 0.8 8
  310.3 0.6 6
  311.2 0.5 5
  312.2 0.3 3
  313.2 1.8 18
  314.2 1.6 16
  315.3 3.1 31
  316.2 3.6 36
  317.3 1.6 16
  318.2 0.7 7
  319.2 0.5 5
  321.2 0.7 7
  323.2 1.4 14
  324.2 0.4 4
  325.2 0.4 4
  327.2 1.0 10
  328.3 1.6 16
  329.2 2.0 20
  330.2 0.9 9
  331.3 1.6 16
  332.3 0.7 7
  333.2 0.8 8
  334.2 0.6 6
  337.3 0.6 6
  338.3 0.7 7
  339.3 1.8 18
  340.3 0.5 5
  341.3 3.2 32
  342.2 1.0 10
  343.2 0.9 9
  344.2 1.0 10
  345.3 1.7 17
  346.2 0.9 9
  353.2 0.5 5
  354.2 0.7 7
  355.2 10.1 101
  356.2 4.1 41
  357.2 17.7 177
  358.3 5.3 53
  359.3 10.6 106
  360.3 3.2 32
  361.3 0.6 6
  362.2 0.4 4
  368.3 0.7 7
  369.3 1.2 12
  370.3 35.1 351
  371.3 11.2 112
  372.3 2.2 22
  373.3 6.9 69
  374.3 2.0 20
  375.3 0.6 6
  384.3 0.4 4
  386.3 3.7 37
  387.3 1.4 14
  388.3 25.0 250
  389.3 7.4 74
  390.3 1.3 13
  391.3 0.5 5
  402.3 0.7 7
  404.3 9.2 92
  405.2 2.7 27
  406.3 0.6 6
//