ACCESSION: MSBNK-Nihon_Univ-NU000046
RECORD_TITLE: 3alpha,7alpha,12alpha-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$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Cholic 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 244513 9136051
CH$LINK: LIPIDBANK BBA0084
CH$LINK: NIKKAJI J21.486H
CH$LINK: PUBCHEM CID:277782
CH$LINK: INCHIKEY DLYVTEULDNMQAR-SRNOMOOLSA-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$SPLASH: splash10-0q3a-4974000000-7d056b8becbb476ae1e6
PK$NUM_PEAK: 299
PK$PEAK: m/z int. rel.int.
  53.0 6.9 69
  54.1 1.8 18
  55.1 58.1 580
  56.1 4.2 42
  57.1 10.8 108
  58.1 1.8 18
  59.0 9.3 93
  65.1 2.8 28
  66.1 1.7 17
  67.1 34.2 342
  68.1 7.2 72
  69.1 23.5 235
  70.1 3.5 35
  71.1 6.9 69
  72.1 0.9 9
  73.1 13.6 136
  74.1 6.7 67
  77.1 9.7 97
  78.1 2.5 25
  79.1 30.5 305
  80.1 7.5 75
  81.1 58.8 587
  82.1 8.3 83
  83.1 25.1 251
  84.1 6.9 69
  85.1 7.4 74
  86.1 1.1 11
  87.1 3.8 38
  88.1 0.9 9
  91.1 28.1 281
  92.1 6.6 66
  93.1 47.6 476
  94.1 20.0 200
  95.1 49.8 498
  96.1 7.8 78
  97.1 11.5 115
  98.1 3.0 30
  99.1 6.6 66
  100.1 1.5 15
  101.1 2.1 21
  103.0 2.1 21
  104.1 2.0 20
  105.1 40.6 406
  106.1 11.9 119
  107.1 46.2 462
  108.1 13.7 137
  109.1 34.0 340
  110.1 7.5 75
  111.1 8.9 89
  112.1 2.9 29
  113.1 2.9 29
  114.1 1.3 13
  115.1 16.8 168
  116.1 3.4 34
  117.1 10.2 102
  118.1 8.9 89
  119.1 33.3 333
  120.1 11.9 119
  121.1 33.2 332
  122.1 10.8 108
  123.1 15.2 152
  124.1 5.0 50
  125.1 5.8 58
  126.1 2.5 25
  126.6 0.9 9
  127.1 2.5 25
  128.1 3.0 30
  129.1 7.2 72
  130.1 4.2 42
  131.1 23.8 238
  132.1 9.1 91
  133.1 28.1 281
  134.1 9.6 96
  135.1 19.9 199
  136.1 5.7 57
  137.1 8.5 85
  138.1 2.9 29
  139.1 3.3 33
  140.1 1.8 18
  141.1 12.5 125
  142.1 4.2 42
  143.1 24.5 245
  144.1 11.0 110
  145.1 47.3 473
  146.1 12.2 122
  147.1 30.5 305
  148.1 8.0 80
  149.1 11.2 112
  150.1 3.6 36
  151.1 4.1 41
  152.1 1.6 16
  153.1 2.1 21
  154.1 15.6 156
  155.1 10.5 105
  156.1 5.1 51
  157.1 24.0 240
  158.1 10.2 102
  159.1 32.1 321
  160.1 9.2 92
  161.1 16.5 165
  162.1 6.1 61
  163.1 10.8 108
  164.1 4.1 41
  165.1 4.0 40
  166.1 1.1 11
  167.1 2.5 25
  168.1 2.3 23
  169.1 9.4 94
  170.1 4.2 42
  171.1 19.4 194
  172.1 11.6 116
  173.1 18.8 188
  174.1 6.9 69
  175.1 11.0 110
  176.1 3.4 34
  177.1 6.0 60
  178.1 2.4 24
  179.1 2.1 21
  180.1 1.5 15
  181.1 3.3 33
  182.1 1.4 14
  183.1 8.4 84
  184.1 4.0 40
  185.1 15.7 157
  186.1 5.4 54
  187.1 14.4 144
  188.1 4.0 40
  189.1 6.8 68
  190.1 3.2 32
  191.1 3.0 30
  192.1 1.1 11
  193.1 2.9 29
  194.1 3.1 31
  195.1 8.5 85
  196.1 2.9 29
  197.1 11.9 119
  198.1 5.1 51
  199.1 21.2 212
  200.2 7.1 71
  201.2 19.5 195
  202.2 4.7 47
  203.2 5.5 55
  204.1 1.6 16
  205.1 2.3 23
  206.1 1.6 16
  207.1 6.3 63
  208.1 7.0 70
  209.1 7.2 72
  210.1 2.1 21
  211.1 23.8 238
  212.2 9.0 90
  213.2 17.3 173
  214.2 8.4 84
  215.2 14.8 148
  216.2 6.1 61
  217.2 8.1 81
  218.2 3.6 36
  219.2 3.7 37
  220.2 1.3 13
  221.2 2.7 27
  222.2 1.2 12
  223.2 2.6 26
  224.2 1.4 14
  225.2 8.2 82
  226.2 33.2 332
  227.2 32.2 322
  228.2 10.8 108
  229.2 21.0 210
  230.2 5.8 58
  231.2 6.2 62
  232.2 7.1 71
  233.2 4.6 46
  234.2 1.6 16
  235.2 1.7 17
  237.2 2.6 26
  238.2 1.7 17
  239.2 4.3 43
  240.2 3.5 35
  241.2 3.5 35
  242.2 2.1 21
  243.2 4.8 48
  244.2 15.0 150
  245.2 9.6 96
  246.2 4.0 40
  247.2 9.3 93
  248.2 3.6 36
  249.2 4.0 40
  250.2 1.8 18
  251.2 4.6 46
  252.2 3.0 30
  253.1 96.0 959
  254.2 30.5 305
  255.2 12.8 128
  256.2 3.0 30
  257.2 2.6 26
  258.2 2.5 25
  259.2 4.2 42
  260.2 12.5 125
  261.2 42.7 427
  262.2 11.5 115
  263.2 4.6 46
  264.2 2.4 24
  265.2 3.8 38
  266.2 1.4 14
  267.2 1.5 15
  269.2 14.8 148
  270.2 5.1 51
  271.1 100.0 999
  272.2 40.2 402
  273.2 14.7 147
  274.2 7.8 78
  275.2 3.6 36
  276.2 1.5 15
  277.2 2.2 22
  278.2 1.1 11
  279.2 2.4 24
  280.2 1.1 11
  281.2 15.2 152
  282.2 5.0 50
  283.2 2.2 22
  285.2 1.8 18
  286.2 2.0 20
  287.2 3.9 39
  288.2 2.4 24
  289.2 22.4 224
  290.2 5.4 54
  291.2 1.4 14
  292.2 1.5 15
  293.2 2.0 20
  294.2 1.9 19
  295.3 9.6 96
  296.3 2.5 25
  297.2 2.4 24
  298.2 1.1 11
  299.2 7.5 75
  300.2 3.9 39
  301.3 1.9 19
  302.2 1.1 11
  303.2 2.2 22
  304.2 1.0 10
  307.3 0.8 8
  311.2 2.5 25
  312.3 3.0 30
  313.3 12.2 122
  314.3 15.0 150
  315.2 4.7 47
  316.3 2.3 23
  317.3 1.1 11
  321.2 4.0 40
  322.2 1.1 11
  325.2 2.2 22
  326.3 2.1 21
  327.2 5.2 52
  328.2 2.1 21
  329.2 2.0 20
  330.3 1.1 11
  331.3 4.5 45
  332.3 2.3 23
  336.3 0.9 9
  337.3 1.2 12
  339.2 3.2 32
  340.3 1.2 12
  341.3 1.4 14
  342.2 1.3 13
  343.3 3.5 35
  344.3 1.8 18
  345.3 1.0 10
  349.3 1.1 11
  353.2 17.1 171
  354.2 7.3 73
  355.2 24.1 241
  356.3 6.8 68
  357.3 28.1 281
  358.3 8.5 85
  359.3 2.0 20
  360.3 0.9 9
  361.3 0.8 8
  367.3 1.5 15
  368.3 62.0 619
  369.3 19.1 191
  370.3 8.4 84
  371.3 19.2 192
  372.3 7.2 72
  373.3 5.8 58
  374.3 1.6 16
  375.3 1.9 19
  376.3 0.8 8
  384.3 3.6 36
  385.3 0.8 8
  386.2 92.9 928
  387.3 39.4 394
  388.3 8.4 84
  389.3 3.0 30
  390.3 0.9 9
  402.3 1.8 18
  404.3 8.0 80
  405.3 2.4 24
  420.3 1.2 12
  422.3 1.0 10
//