ACCESSION: MSBNK-Nihon_Univ-NU000066
RECORD_TITLE: 3beta,6beta,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., 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$NAME: 3beta,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$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$LINK: LIPIDBANK BBA0070
CH$LINK: INCHIKEY ZODJZVRYUQWYON-ZFSISXKUSA-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 160 C

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

PK$SPLASH: splash10-0k92-9851100000-f6aa8b2baccd4e8b4f8b
PK$NUM_PEAK: 299
PK$PEAK: m/z int. rel.int.
  51.0 76 76
  52.0 14 14
  53.0 118 118
  54.0 66 66
  55.0 999 999
  56.0 298 298
  57.0 998 998
  58.0 53 53
  59.0 111 111
  60.0 29 29
  64.0 8 8
  66.0 95 95
  67.0 360 360
  68.0 142 142
  69.0 471 471
  70.0 261 261
  71.0 265 265
  72.0 19 19
  73.0 129 129
  74.0 93 93
  75.0 29 29
  76.0 111 111
  77.0 238 238
  78.0 44 44
  79.0 287 287
  80.0 62 62
  81.0 533 533
  82.0 120 120
  83.0 290 290
  84.0 80 80
  85.0 146 146
  86.0 16 16
  87.0 62 62
  88.0 11 11
  89.0 12 12
  91.0 256 256
  92.0 56 56
  93.0 386 386
  94.0 166 166
  95.0 632 632
  96.0 118 118
  97.0 177 177
  98.0 139 139
  99.0 249 249
  100.0 23 23
  101.0 23 23
  103.0 15 15
  104.0 148 148
  105.0 265 265
  106.0 85 85
  107.0 311 311
  108.0 143 143
  109.0 246 246
  110.0 80 80
  111.0 117 117
  112.0 70 70
  113.0 71 71
  114.0 14 14
  115.0 96 96
  116.0 22 22
  117.0 62 62
  118.0 38 38
  119.0 170 170
  120.0 82 82
  121.0 251 251
  122.0 161 161
  123.0 203 203
  124.0 78 78
  125.0 81 81
  126.0 34 34
  127.0 38 38
  128.0 30 30
  129.0 48 48
  130.0 22 22
  131.0 102 102
  132.0 74 74
  133.0 176 176
  134.0 67 67
  135.0 184 184
  136.0 118 118
  137.0 122 122
  138.0 49 49
  139.0 56 56
  140.0 30 30
  141.0 100 100
  142.0 33 33
  143.0 63 63
  144.0 27 27
  145.0 121 121
  146.0 51 51
  147.0 140 140
  148.0 58 58
  149.0 998 998
  150.0 463 463
  151.0 87 87
  152.0 58 58
  153.0 34 34
  154.0 95 95
  155.0 44 44
  156.0 23 23
  157.0 63 63
  158.0 29 29
  159.0 111 111
  160.0 44 44
  161.0 107 107
  162.0 54 54
  163.0 78 78
  164.0 29 29
  165.0 26 26
  166.0 12 12
  167.0 371 371
  168.0 104 104
  169.0 43 43
  170.0 21 21
  171.0 63 63
  172.0 27 27
  173.0 81 81
  174.0 41 41
  175.0 91 91
  176.0 41 41
  177.0 58 58
  178.0 21 21
  179.0 17 17
  180.0 12 12
  181.0 14 14
  183.0 62 62
  184.0 19 19
  185.0 70 70
  186.0 29 29
  187.0 58 58
  188.0 22 22
  189.0 47 47
  190.0 32 32
  191.0 43 43
  192.0 21 21
  193.0 30 30
  194.0 29 29
  195.0 27 27
  196.0 5 5
  197.0 34 34
  198.0 14 14
  199.0 73 73
  200.0 22 22
  201.0 93 93
  202.0 27 27
  203.0 48 48
  204.0 32 32
  205.0 26 26
  206.0 11 11
  207.0 21 21
  208.0 22 22
  209.0 23 23
  210.0 16 16
  211.0 95 95
  212.0 25 25
  213.0 51 51
  214.0 22 22
  215.0 74 74
  216.0 29 29
  217.0 51 51
  218.0 22 22
  219.0 37 37
  220.0 14 14
  221.0 19 19
  222.0 12 12
  223.0 15 15
  224.0 3 3
  225.0 12 12
  226.0 27 27
  227.0 43 43
  228.0 15 15
  229.0 126 126
  230.0 40 40
  231.0 82 82
  232.0 45 45
  233.0 113 113
  234.0 33 33
  235.0 16 16
  236.0 8 8
  237.0 11 11
  239.0 14 14
  240.0 10 10
  241.0 15 15
  242.0 5 5
  243.0 30 30
  244.0 93 93
  245.0 65 65
  246.0 22 22
  247.0 574 574
  248.0 183 183
  249.0 63 63
  250.0 24 24
  251.0 23 23
  252.0 11 11
  253.0 35 35
  254.0 11 11
  255.0 19 19
  256.0 6 6
  257.0 34 34
  258.0 21 21
  259.0 17 17
  260.0 15 15
  261.0 97 97
  262.0 589 589
  263.0 138 138
  264.0 30 30
  265.0 411 411
  266.0 70 70
  267.0 14 14
  269.0 22 22
  270.0 14 14
  271.0 164 164
  272.0 41 41
  273.0 23 23
  274.0 23 23
  275.0 25 25
  276.0 23 23
  277.0 328 328
  278.0 196 196
  279.0 203 203
  281.0 41 41
  282.0 8 8
  283.0 6 6
  285.0 4 4
  287.0 27 27
  288.0 25 25
  289.0 175 175
  290.0 43 43
  291.0 18 18
  293.0 116 116
  294.0 26 26
  295.0 11 11
  297.0 4 4
  299.0 15 15
  300.0 11 11
  301.0 10 10
  302.0 25 25
  303.0 19 19
  304.0 6 6
  305.0 22 22
  306.0 6 6
  307.0 88 88
  308.0 27 27
  310.0 42 42
  311.0 19 19
  312.0 14 14
  313.0 48 48
  315.0 23 23
  316.0 26 26
  317.0 16 16
  318.0 3 3
  328.0 18 18
  329.0 20 20
  333.0 27 27
  340.0 3 3
  341.0 6 6
  344.0 16 16
  345.0 4 4
  347.0 6 6
  349.0 4 4
  350.0 3 3
  353.0 36 36
  354.0 26 26
  355.0 33 33
  356.0 15 15
  357.0 24 24
  358.0 13 13
  359.0 6 6
  361.0 6 6
  362.0 17 17
  363.0 6 6
  364.0 6 6
  368.0 42 42
  369.0 18 18
  370.0 9 9
  371.0 72 72
  372.0 38 38
  373.0 97 97
  374.0 32 32
  375.0 11 11
  376.0 10 10
  384.0 7 7
  386.0 244 244
  387.0 72 72
  388.0 19 19
  389.0 70 70
  390.0 29 29
  391.0 11 11
  402.0 21 21
  403.0 11 11
  404.0 847 847
  405.0 241 241
  406.0 39 39
  407.0 7 7
  418.0 6 6
  420.0 14 14
  421.0 5 5
  422.0 35 35
  423.0 10 10
//