ACCESSION: MSBNK-Nihon_Univ-NU000075
RECORD_TITLE: 3beta,4beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.12.03, 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., Momose, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. XV. Synthesis of 4 beta-hydroxylated bile acids; unique bile acids in human fetal bile [PMID: 2632079]. Chem Pharm Bull. 37: 3323-3329. doi:10.1248/cpb.37.3323
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,4beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₆
CH$EXACT_MASS: 438.29814
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])C(O)C(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O6/c1-13(5-8-21(29)31-4)14-6-7-15-22-16(12-20(28)25(14,15)3)24(2)10-9-18(26)23(30)17(24)11-19(22)27/h13-20,22-23,26-28,30H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,22+,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0117
CH$LINK: INCHIKEY SIAXNMMFZGXYTK-HRCKCGQDSA-N

AC$INSTRUMENT: JEOL JMS-01SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 220-240 C

MS$FOCUSED_ION: BASE_PEAK 287.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052r-6962100000-760cb9156117417691f7
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
  51.0 26 26
  53.0 73 73
  54.0 11 11
  55.0 549 549
  56.0 47 47
  57.0 145 145
  59.0 111 111
  65.0 64 64
  66.0 19 19
  67.0 242 242
  68.0 49 49
  69.0 191 191
  70.0 29 29
  71.0 74 74
  73.0 121 121
  74.0 99 99
  77.0 117 117
  78.0 33 33
  79.0 233 233
  80.0 59 59
  81.0 454 454
  82.0 70 70
  83.0 176 176
  84.0 75 75
  85.0 75 75
  87.0 38 38
  89.0 3 3
  91.0 462 462
  92.0 80 80
  93.0 296 296
  94.0 85 85
  95.0 294 294
  96.0 48 48
  97.0 99 99
  98.0 21 21
  99.0 49 49
  103.0 22 22
  104.0 25 25
  105.0 272 272
  106.0 113 113
  107.0 268 268
  108.0 70 70
  109.0 318 318
  110.0 69 69
  111.0 99 99
  112.0 21 21
  113.0 22 22
  115.0 107 107
  116.0 26 26
  117.0 96 96
  118.0 78 78
  119.0 220 220
  120.0 78 78
  121.0 188 188
  122.0 58 58
  123.0 100 100
  124.0 32 32
  125.0 48 48
  126.0 64 64
  127.0 618 618
  128.0 77 77
  129.0 63 63
  130.0 66 66
  131.0 152 152
  132.0 114 114
  133.0 188 188
  134.0 67 67
  135.0 115 115
  136.0 33 33
  137.0 58 58
  138.0 16 16
  139.0 22 22
  141.0 56 56
  142.0 29 29
  143.0 118 118
  144.0 71 71
  145.0 198 198
  146.0 77 77
  147.0 144 144
  148.0 40 40
  149.0 64 64
  150.0 21 21
  151.0 27 27
  152.0 14 14
  153.0 29 29
  154.0 48 48
  155.0 51 51
  156.0 30 30
  157.0 110 110
  158.0 49 49
  159.0 172 172
  160.0 58 58
  161.0 140 140
  162.0 36 36
  163.0 55 55
  164.0 21 21
  165.0 23 23
  167.0 18 18
  168.0 16 16
  169.0 59 59
  170.0 25 25
  171.0 88 88
  172.0 41 41
  173.0 93 93
  174.0 64 64
  175.0 69 69
  176.0 19 19
  177.0 41 41
  178.0 15 15
  179.0 18 18
  181.0 23 23
  182.0 14 14
  183.0 47 47
  184.0 21 21
  185.0 69 69
  186.0 25 25
  187.0 66 66
  188.0 18 18
  189.0 33 33
  190.0 14 14
  191.0 18 18
  192.0 8 8
  193.0 22 22
  194.0 18 18
  195.0 56 56
  196.0 21 21
  197.0 55 55
  198.0 21 21
  199.0 88 88
  200.0 26 26
  201.0 44 44
  202.0 16 16
  203.0 23 23
  204.0 3 3
  205.0 15 15
  207.0 33 33
  208.0 32 32
  209.0 75 75
  210.0 23 23
  211.0 54 54
  212.0 21 21
  213.0 59 59
  214.0 19 19
  215.0 48 48
  216.0 18 18
  217.0 29 29
  218.0 8 8
  219.0 16 16
  221.0 19 19
  222.0 11 11
  223.0 26 26
  224.0 25 25
  225.0 47 47
  226.0 16 16
  227.0 80 80
  228.0 26 26
  229.0 48 48
  230.0 22 22
  231.0 33 33
  232.0 15 15
  233.0 33 33
  234.0 19 19
  235.0 26 26
  236.0 19 19
  237.0 21 21
  239.0 26 26
  240.0 12 12
  241.0 43 43
  242.0 133 133
  243.0 55 55
  244.0 16 16
  245.0 62 62
  246.0 19 19
  247.0 32 32
  248.0 36 36
  249.0 37 37
  250.0 12 12
  251.0 85 85
  252.0 25 25
  253.0 23 23
  254.0 12 12
  255.0 19 19
  257.0 32 32
  258.0 32 32
  259.0 32 32
  260.0 542 542
  261.0 240 240
  262.0 47 47
  263.0 45 45
  264.0 14 14
  265.0 19 19
  266.0 12 12
  267.0 32 32
  268.0 12 12
  269.0 436 436
  270.0 95 95
  271.0 36 36
  272.0 12 12
  273.0 23 23
  274.0 34 34
  275.0 24 24
  276.0 36 36
  277.0 29 29
  278.0 11 11
  279.0 18 18
  281.0 23 23
  283.0 21 21
  285.0 204 204
  286.0 60 60
  287.0 999 999
  288.0 222 222
  289.0 43 43
  290.0 12 12
  297.0 19 19
  301.0 14 14
  302.0 7 7
  303.0 53 53
  304.0 18 18
  305.0 29 29
  311.0 19 19
  312.0 8 8
  313.0 30 30
  314.0 25 25
  315.0 54 54
  316.0 23 23
  317.0 10 10
  319.0 11 11
  327.0 16 16
  328.0 15 15
  329.0 19 19
  337.0 18 18
  341.0 16 16
  343.0 58 58
  344.0 22 22
  345.0 27 27
  346.0 11 11
  351.0 25 25
  352.0 15 15
  353.0 38 38
  354.0 18 18
  355.0 21 21
  356.0 14 14
  357.0 7 7
  366.0 12 12
  367.0 10 10
  368.0 10 10
  369.0 67 67
  370.0 32 32
  371.0 49 49
  372.0 32 32
  373.0 27 27
  374.0 16 16
  384.0 233 233
  385.0 81 81
  386.0 26 26
  387.0 376 376
  388.0 108 108
  389.0 51 51
  390.0 18 18
  391.0 11 11
  400.0 69 69
  401.0 27 27
  402.0 649 649
  403.0 183 183
  404.0 38 38
  405.0 11 11
  418.0 21 21
  419.0 7 7
  420.0 298 298
  421.0 84 84
  422.0 14 14
  434.0 4 4
  436.0 6 6
//