ACCESSION: MSBNK-Nihon_Univ-NU000074
RECORD_TITLE: 3beta,4beta,7alpha-Trihydroxy-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$NAME: 3beta,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])C(O)C(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-21(28)30-4)15-6-7-16-22-17(9-11-24(15,16)2)25(3)12-10-19(26)23(29)18(25)13-20(22)27/h14-20,22-23,26-27,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,22+,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0061
CH$LINK: INCHIKEY BPLRQLCQZUEYNH-HSPVUHCXSA-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 180-220 C

MS$FOCUSED_ION: BASE_PEAK 405.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-5932100000-5bb4cac55164c3db1f0f
PK$NUM_PEAK: 244
PK$PEAK: m/z int. rel.int.
  51.0 31 31
  53.0 55 55
  54.0 15 15
  55.0 432 432
  56.0 34 34
  57.0 108 108
  59.0 86 86
  65.0 78 78
  66.0 15 15
  67.0 224 224
  68.0 66 66
  69.0 158 158
  70.0 33 33
  71.0 44 44
  73.0 100 100
  74.0 75 75
  77.0 107 107
  78.0 33 33
  79.0 218 218
  80.0 49 49
  81.0 357 357
  82.0 58 58
  83.0 125 125
  84.0 33 33
  85.0 73 73
  87.0 47 47
  89.0 18 18
  90.0 12 12
  91.0 559 559
  92.0 93 93
  93.0 272 272
  94.0 107 107
  95.0 299 299
  96.0 47 47
  97.0 71 71
  98.0 16 16
  99.0 40 40
  103.0 21 21
  104.0 26 26
  105.0 235 235
  106.0 128 128
  107.0 268 268
  108.0 102 102
  109.0 281 281
  110.0 74 74
  111.0 97 97
  112.0 30 30
  113.0 21 21
  115.0 81 81
  116.0 21 21
  117.0 88 88
  118.0 63 63
  119.0 189 189
  120.0 91 91
  121.0 167 167
  122.0 78 78
  123.0 92 92
  124.0 38 38
  125.0 47 47
  126.0 51 51
  127.0 747 747
  128.0 83 83
  129.0 46 46
  130.0 92 92
  131.0 137 137
  132.0 155 155
  133.0 200 200
  134.0 86 86
  135.0 181 181
  136.0 110 110
  137.0 60 60
  138.0 30 30
  139.0 21 21
  140.0 10 10
  141.0 59 59
  142.0 22 22
  143.0 64 64
  144.0 62 62
  145.0 126 126
  146.0 89 89
  147.0 141 141
  148.0 67 67
  149.0 80 80
  150.0 29 29
  151.0 30 30
  152.0 26 26
  153.0 56 56
  154.0 51 51
  155.0 38 38
  156.0 21 21
  157.0 64 64
  158.0 45 45
  159.0 143 143
  160.0 52 52
  161.0 103 103
  162.0 44 44
  163.0 56 56
  164.0 19 19
  165.0 18 18
  167.0 10 10
  169.0 43 43
  170.0 15 15
  171.0 47 47
  172.0 21 21
  173.0 73 73
  174.0 96 96
  175.0 75 75
  176.0 27 27
  177.0 49 49
  178.0 16 16
  179.0 14 14
  183.0 25 25
  184.0 12 12
  185.0 43 43
  186.0 19 19
  187.0 48 48
  188.0 21 21
  189.0 34 34
  190.0 16 16
  191.0 15 15
  192.0 21 21
  193.0 14 14
  194.0 11 11
  195.0 26 26
  196.0 10 10
  197.0 38 38
  198.0 15 15
  199.0 44 44
  200.0 22 22
  201.0 51 51
  202.0 22 22
  203.0 34 34
  204.0 12 12
  205.0 15 15
  207.0 15 15
  208.0 33 33
  209.0 41 41
  210.0 15 15
  211.0 118 118
  212.0 27 27
  213.0 47 47
  214.0 16 16
  215.0 45 45
  216.0 33 33
  217.0 47 47
  218.0 14 14
  219.0 14 14
  221.0 10 10
  222.0 12 12
  223.0 14 14
  225.0 26 26
  226.0 26 26
  227.0 33 33
  228.0 11 11
  229.0 133 133
  230.0 38 38
  231.0 33 33
  232.0 14 14
  233.0 19 19
  234.0 14 14
  235.0 21 21
  236.0 21 21
  237.0 14 14
  239.0 10 10
  243.0 25 25
  244.0 80 80
  245.0 41 41
  246.0 12 12
  247.0 71 71
  248.0 27 27
  249.0 54 54
  250.0 23 23
  251.0 16 16
  253.0 43 43
  254.0 11 11
  255.0 21 21
  256.0 8 8
  257.0 11 11
  261.0 18 18
  262.0 85 85
  263.0 38 38
  264.0 21 21
  265.0 34 34
  266.0 19 19
  267.0 10 10
  269.0 14 14
  270.0 10 10
  271.0 110 110
  272.0 25 25
  273.0 12 12
  274.0 12 12
  276.0 21 21
  277.0 15 15
  281.0 19 19
  287.0 19 19
  288.0 28 28
  289.0 187 187
  290.0 45 45
  291.0 10 10
  312.0 8 8
  313.0 16 16
  314.0 18 18
  315.0 36 36
  316.0 23 23
  317.0 22 22
  318.0 7 7
  321.0 18 18
  326.0 19 19
  327.0 18 18
  328.0 18 18
  329.0 16 16
  330.0 12 12
  331.0 11 11
  337.0 15 15
  339.0 27 27
  340.0 10 10
  345.0 22 22
  346.0 11 11
  353.0 139 139
  355.0 59 59
  356.0 29 29
  357.0 14 14
  368.0 63 63
  369.0 70 70
  370.0 23 23
  371.0 118 118
  372.0 47 47
  373.0 86 86
  374.0 28 28
  386.0 93 93
  387.0 392 392
  388.0 114 114
  389.0 33 33
  390.0 161 161
  391.0 23 23
  392.0 10 10
  402.0 8 8
  405.0 999 999
  406.0 32 32
  407.0 21 21
  420.0 5 5
  422.0 1 1
  423.0 1 1
  442.0 1 1
//