ACCESSION: MSBNK-Nihon_Univ-NU000067
RECORD_TITLE: 3beta,6beta,7beta-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., Tamura, T., Matsumoto, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. 14. Hyocholic and muricholic acid stereoisomers. J Lipid Res. 30: 1267-1279. PMID:2769078
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0071
CH$LINK: INCHIKEY ZODJZVRYUQWYON-GBIHIIGWSA-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 100 C

MS$FOCUSED_ION: BASE_PEAK 55.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0pdj-9862100000-86a74ea466ef8905619c
PK$NUM_PEAK: 323
PK$PEAK: m/z int. rel.int.
  51.0 170 170
  52.0 34 34
  53.0 170 170
  54.0 49 49
  55.0 999 999
  56.0 137 137
  57.0 304 304
  58.0 198 198
  59.0 558 558
  60.0 51 51
  63.0 22 22
  64.0 25 25
  66.0 162 162
  67.0 477 477
  68.0 168 168
  69.0 401 401
  70.0 122 122
  71.0 125 125
  73.0 192 192
  74.0 148 148
  75.0 44 44
  76.0 29 29
  77.0 407 407
  78.0 81 81
  79.0 425 425
  80.0 109 109
  81.0 726 726
  82.0 161 161
  83.0 331 331
  84.0 158 158
  85.0 131 131
  86.0 32 32
  87.0 107 107
  88.0 11 11
  89.0 19 19
  91.0 438 438
  92.0 96 96
  93.0 533 533
  94.0 253 253
  95.0 761 761
  96.0 136 136
  97.0 170 170
  98.0 87 87
  99.0 82 82
  100.0 26 26
  101.0 180 180
  102.0 27 27
  103.0 34 34
  104.0 32 32
  105.0 320 320
  106.0 107 107
  107.0 448 448
  108.0 180 180
  109.0 338 338
  110.0 107 107
  111.0 125 125
  112.0 41 41
  113.0 36 36
  114.0 3 3
  115.0 146 146
  116.0 34 34
  117.0 89 89
  118.0 52 52
  119.0 238 238
  120.0 96 96
  121.0 290 290
  122.0 136 136
  123.0 217 217
  124.0 103 103
  125.0 96 96
  126.0 32 32
  127.0 33 33
  128.0 56 56
  129.0 70 70
  130.0 34 34
  131.0 144 144
  132.0 65 65
  133.0 236 236
  134.0 95 95
  135.0 260 260
  136.0 155 155
  137.0 162 162
  138.0 73 73
  139.0 87 87
  140.0 26 26
  141.0 110 110
  142.0 49 49
  143.0 84 84
  144.0 43 43
  145.0 169 169
  146.0 70 70
  147.0 191 191
  148.0 80 80
  149.0 172 172
  150.0 121 121
  151.0 80 80
  152.0 110 110
  153.0 74 74
  154.0 131 131
  155.0 69 69
  156.0 44 44
  157.0 87 87
  158.0 47 47
  159.0 164 164
  160.0 56 56
  161.0 161 161
  162.0 71 71
  163.0 118 118
  164.0 49 49
  165.0 43 43
  166.0 18 18
  167.0 40 40
  168.0 238 238
  169.0 69 69
  170.0 30 30
  171.0 84 84
  172.0 32 32
  173.0 106 106
  174.0 48 48
  175.0 120 120
  176.0 52 52
  177.0 92 92
  178.0 43 43
  179.0 44 44
  180.0 33 33
  181.0 34 34
  183.0 147 147
  184.0 30 30
  185.0 133 133
  186.0 36 36
  187.0 78 78
  188.0 27 27
  189.0 71 71
  190.0 29 29
  191.0 69 69
  192.0 38 38
  193.0 48 48
  194.0 66 66
  195.0 47 47
  196.0 18 18
  197.0 49 49
  198.0 22 22
  199.0 169 169
  200.0 40 40
  201.0 221 221
  202.0 49 49
  203.0 49 49
  204.0 27 27
  205.0 40 40
  206.0 21 21
  207.0 63 63
  208.0 52 52
  209.0 38 38
  210.0 43 43
  211.0 80 80
  212.0 26 26
  213.0 63 63
  214.0 29 29
  215.0 89 89
  216.0 41 41
  217.0 73 73
  218.0 33 33
  219.0 65 65
  220.0 26 26
  221.0 36 36
  222.0 27 27
  223.0 26 26
  224.0 8 8
  225.0 25 25
  226.0 22 22
  227.0 43 43
  228.0 22 22
  229.0 151 151
  230.0 58 58
  231.0 80 80
  232.0 45 45
  233.0 192 192
  234.0 58 58
  235.0 34 34
  236.0 15 15
  237.0 15 15
  238.0 4 4
  239.0 30 30
  240.0 16 16
  241.0 26 26
  242.0 19 19
  243.0 51 51
  244.0 70 70
  245.0 71 71
  246.0 27 27
  247.0 453 453
  248.0 580 580
  249.0 190 190
  250.0 52 52
  251.0 23 23
  252.0 18 18
  253.0 55 55
  254.0 19 19
  255.0 22 22
  256.0 24 24
  257.0 66 66
  258.0 49 49
  259.0 36 36
  260.0 36 36
  261.0 107 107
  262.0 402 402
  263.0 103 103
  264.0 33 33
  265.0 49 49
  266.0 27 27
  267.0 16 16
  269.0 35 35
  270.0 26 26
  271.0 209 209
  272.0 56 56
  273.0 34 34
  274.0 51 51
  275.0 41 41
  276.0 80 80
  277.0 926 926
  278.0 544 544
  279.0 113 113
  280.0 76 76
  281.0 32 32
  282.0 8 8
  283.0 19 19
  284.0 7 7
  285.0 18 18
  287.0 50 50
  288.0 33 33
  289.0 223 223
  290.0 60 60
  291.0 27 27
  292.0 106 106
  293.0 37 37
  294.0 17 17
  295.0 22 22
  297.0 18 18
  298.0 13 13
  299.0 35 35
  300.0 21 21
  301.0 29 29
  302.0 32 32
  303.0 30 30
  304.0 20 20
  305.0 29 29
  306.0 12 12
  309.0 3 3
  310.0 30 30
  311.0 24 24
  312.0 28 28
  313.0 58 58
  314.0 35 35
  315.0 36 36
  316.0 31 31
  317.0 27 27
  318.0 21 21
  319.0 17 17
  321.0 7 7
  326.0 16 16
  327.0 30 30
  328.0 35 35
  329.0 34 34
  330.0 27 27
  331.0 186 186
  332.0 55 55
  333.0 66 66
  334.0 21 21
  335.0 7 7
  336.0 3 3
  337.0 30 30
  338.0 7 7
  339.0 28 28
  340.0 8 8
  341.0 11 11
  342.0 15 15
  343.0 23 23
  344.0 25 25
  345.0 16 16
  346.0 25 25
  347.0 18 18
  348.0 7 7
  349.0 45 45
  350.0 16 16
  353.0 47 47
  354.0 53 53
  355.0 95 95
  356.0 34 34
  357.0 38 38
  358.0 26 26
  359.0 17 17
  360.0 6 6
  362.0 7 7
  364.0 6 6
  368.0 72 72
  369.0 47 47
  370.0 24 24
  371.0 97 97
  372.0 78 78
  373.0 97 97
  374.0 35 35
  375.0 17 17
  376.0 11 11
  384.0 13 13
  385.0 10 10
  386.0 401 401
  387.0 128 128
  388.0 34 34
  389.0 80 80
  390.0 29 29
  391.0 16 16
  402.0 33 33
  403.0 17 17
  404.0 862 862
  405.0 249 249
  406.0 40 40
  407.0 6 6
  420.0 36 36
  421.0 12 12
  422.0 59 59
  423.0 16 16
  447.0 55 55
  448.0 18 18
//