ACCESSION: MSBNK-Nihon_Univ-NU000032
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.10, 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$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: 3alpha,12alpha-Diol-5beta-24-cholanoic acid methyl ester
CH$NAME: Deoxycholic Acid Methyl ester
CH$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$LINK: CHEMSPIDER 553230 199664 17600668 86301
CH$LINK: LIPIDBANK BBA0040
CH$LINK: NIKKAJI J21.483C
CH$LINK: PUBCHEM CID:95608
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-JMKDMENQSA-N
CH$LINK: COMPTOX DTXSID70954203

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$SPLASH: splash10-0ab9-4972000000-ccdec22c8c76fbd935dd
PK$NUM_PEAK: 274
PK$PEAK: m/z int. rel.int.
  53.0 3.7 37
  54.1 1.2 12
  55.1 31.6 316
  56.1 2.6 26
  57.1 5.4 54
  58.1 1.6 16
  59.0 4.8 48
  65.1 1.7 17
  66.1 1.0 10
  67.1 20.3 203
  68.1 3.6 36
  69.1 13.5 135
  70.1 1.8 18
  71.1 3.6 36
  72.1 0.5 5
  73.1 6.7 67
  74.1 4.0 40
  77.1 5.6 56
  78.1 1.5 15
  79.1 20.0 200
  80.1 4.5 45
  81.1 43.5 435
  82.1 6.0 60
  83.1 14.8 148
  84.1 6.5 65
  85.1 3.7 37
  86.1 0.5 5
  87.1 2.8 28
  88.1 0.7 7
  91.1 17.2 172
  92.1 4.2 42
  93.1 28.2 282
  94.1 10.7 107
  95.1 30.2 302
  96.1 4.4 44
  97.1 6.7 67
  98.1 2.1 21
  99.1 3.2 32
  100.1 0.8 8
  101.1 1.3 13
  103.0 0.9 9
  104.1 1.1 11
  105.1 25.3 253
  106.1 9.2 92
  107.1 32.6 326
  108.1 11.3 113
  109.1 23.0 230
  110.1 4.6 46
  111.1 5.7 57
  112.1 1.6 16
  113.1 1.5 15
  114.1 0.9 9
  115.1 9.3 93
  116.1 1.7 17
  117.1 5.4 54
  118.1 5.0 50
  119.1 19.8 198
  120.1 10.3 103
  121.1 27.2 272
  122.1 9.4 94
  123.1 10.6 106
  124.1 4.0 40
  125.1 2.9 29
  126.1 0.7 7
  127.1 1.8 18
  127.6 0.6 6
  128.1 1.5 15
  129.1 3.1 31
  130.1 1.7 17
  131.1 13.0 130
  132.1 5.0 50
  133.1 17.9 179
  134.1 7.7 77
  135.1 15.7 157
  136.1 3.7 37
  137.1 5.1 51
  138.1 1.5 15
  139.1 1.4 14
  140.1 0.8 8
  141.1 5.0 50
  142.1 1.7 17
  143.1 5.6 56
  144.1 2.7 27
  145.1 19.9 199
  146.1 6.6 66
  147.1 32.0 320
  148.1 7.8 78
  149.1 11.8 118
  150.1 2.6 26
  151.1 2.8 28
  152.1 0.8 8
  153.1 1.2 12
  154.1 39.1 391
  155.1 7.9 79
  156.1 1.7 17
  157.1 6.9 69
  158.1 3.3 33
  159.1 18.1 181
  160.1 5.9 59
  161.1 20.3 203
  162.1 5.8 58
  163.1 8.2 82
  164.1 2.2 22
  165.1 3.2 32
  166.1 0.8 8
  167.1 1.2 12
  168.1 0.8 8
  169.1 2.2 22
  170.1 0.8 8
  171.1 6.3 63
  172.1 2.6 26
  173.1 14.3 143
  174.1 4.8 48
  175.1 8.0 80
  176.1 2.3 23
  177.1 4.8 48
  178.1 1.5 15
  179.1 1.4 14
  180.1 0.6 6
  181.1 1.4 14
  183.1 1.5 15
  184.1 0.6 6
  185.1 5.7 57
  186.1 2.1 21
  187.1 8.7 87
  188.1 2.9 29
  189.2 5.2 52
  190.2 1.6 16
  191.1 3.1 31
  192.1 1.3 13
  193.1 2.0 20
  194.1 1.5 15
  195.1 9.0 90
  196.1 1.9 19
  197.1 2.2 22
  198.1 0.7 7
  199.1 8.2 82
  200.2 3.9 39
  201.2 13.7 137
  202.2 4.8 48
  203.2 8.1 81
  204.2 1.8 18
  205.1 1.3 13
  206.1 0.9 9
  207.1 2.6 26
  208.1 9.2 92
  209.1 6.5 65
  210.1 1.2 12
  211.1 2.5 25
  212.1 1.2 12
  213.2 16.7 167
  214.2 6.7 67
  215.2 11.2 112
  216.2 6.2 62
  217.2 6.0 60
  218.2 1.8 18
  219.2 1.9 19
  220.2 1.0 10
  221.1 2.7 27
  222.1 0.9 9
  223.2 0.7 7
  225.2 1.3 13
  226.2 1.2 12
  227.2 5.0 50
  228.2 10.2 102
  229.2 10.7 107
  230.2 3.2 32
  231.2 9.7 97
  232.2 3.4 34
  233.2 3.2 32
  234.2 1.5 15
  235.2 1.1 11
  237.2 0.7 7
  239.2 1.1 11
  240.2 0.6 6
  241.2 2.7 27
  242.2 2.0 20
  243.2 1.7 17
  244.2 1.1 11
  245.2 1.9 19
  246.2 3.2 32
  247.2 2.8 28
  248.2 1.2 12
  249.2 4.0 40
  250.2 1.3 13
  251.2 1.0 10
  252.2 0.6 6
  253.2 5.0 50
  254.2 5.0 50
  255.2 100.0 999
  256.2 34.0 340
  257.2 4.9 49
  258.2 0.9 9
  259.2 1.3 13
  260.2 2.5 25
  261.2 5.3 53
  262.2 4.5 45
  263.2 2.9 29
  264.2 1.1 11
  265.2 1.0 10
  267.2 0.6 6
  269.2 1.0 10
  270.2 1.3 13
  271.2 12.1 121
  272.2 14.1 141
  273.2 92.4 923
  274.2 30.0 300
  275.2 5.3 53
  276.2 1.4 14
  277.2 0.9 9
  281.2 1.2 12
  283.2 4.2 42
  284.2 2.1 21
  285.2 1.0 10
  287.2 0.9 9
  288.2 1.2 12
  289.2 0.8 8
  291.2 1.1 11
  295.2 0.9 9
  296.2 0.8 8
  297.2 2.8 28
  298.2 0.9 9
  299.2 1.1 11
  300.2 0.8 8
  301.2 1.7 17
  302.2 1.2 12
  303.2 0.7 7
  305.2 0.6 6
  313.2 2.0 20
  314.3 2.2 22
  315.2 3.5 35
  316.2 5.5 55
  317.3 1.7 17
  318.2 0.6 6
  323.2 2.2 22
  324.2 0.6 6
  327.2 1.0 10
  328.2 1.6 16
  329.3 1.7 17
  330.2 0.7 7
  331.3 0.9 9
  332.3 0.5 5
  333.3 0.6 6
  337.3 0.5 5
  338.3 0.6 6
  339.2 1.0 10
  341.2 1.7 17
  342.3 0.8 8
  343.3 0.6 6
  344.3 0.6 6
  345.3 1.0 10
  346.2 0.6 6
  353.2 0.6 6
  354.3 0.9 9
  355.2 14.1 141
  356.2 5.2 52
  357.3 12.5 125
  358.2 3.6 36
  359.3 5.5 55
  360.3 1.7 17
  368.3 0.7 7
  369.3 1.1 11
  370.3 42.7 427
  371.3 12.9 129
  372.3 2.5 25
  373.2 4.2 42
  374.3 1.2 12
  386.3 2.5 25
  387.3 1.0 10
  388.3 17.1 171
  389.3 5.0 50
  390.3 0.9 9
  404.3 1.3 13
  406.3 0.5 5
//