ACCESSION: MSBNK-Nihon_Univ-NU000073
RECORD_TITLE: 3beta,4beta,12alpha-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$NAME: 3beta,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C3(C)4)([H])(C(O)C(O)CC4)CCC(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H]
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-10-22(28)30-4)16-8-9-17-15-6-7-18-23(29)20(26)11-12-24(18,2)19(15)13-21(27)25(16,17)3/h14-21,23,26-27,29H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,21+,23-,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0078
CH$LINK: INCHIKEY MTRCPXDXXWWCKT-MLUDQODMSA-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 180-230 C

MS$FOCUSED_ION: BASE_PEAK 289.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000l-6960000000-610924d74f979e32dd80
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
  51.0 41 41
  52.0 7 7
  53.0 32 32
  55.0 229 229
  56.0 19 19
  57.0 66 66
  59.0 40 40
  63.0 26 26
  64.0 3 3
  65.0 96 96
  66.0 7 7
  67.0 110 110
  68.0 23 23
  69.0 89 89
  71.0 30 30
  73.0 49 49
  74.0 45 45
  77.0 84 84
  78.0 34 34
  79.0 121 121
  80.0 30 30
  81.0 240 240
  82.0 34 34
  83.0 81 81
  84.0 44 44
  85.0 27 27
  87.0 25 25
  89.0 27 27
  90.0 22 22
  91.0 631 631
  92.0 87 87
  93.0 142 142
  94.0 51 51
  95.0 161 161
  96.0 29 29
  97.0 44 44
  98.0 18 18
  99.0 21 21
  103.0 16 16
  104.0 33 33
  105.0 140 140
  106.0 109 109
  107.0 168 168
  108.0 51 51
  109.0 100 100
  110.0 33 33
  111.0 51 51
  112.0 14 14
  115.0 58 58
  116.0 18 18
  117.0 73 73
  118.0 63 63
  119.0 103 103
  120.0 49 49
  121.0 117 117
  122.0 51 51
  123.0 63 63
  124.0 26 26
  125.0 21 21
  127.0 11 11
  128.0 11 11
  129.0 22 22
  130.0 70 70
  131.0 98 98
  132.0 183 183
  133.0 157 157
  134.0 51 51
  135.0 73 73
  136.0 19 19
  137.0 29 29
  141.0 25 25
  142.0 12 12
  143.0 38 38
  144.0 49 49
  145.0 84 84
  146.0 60 60
  147.0 98 98
  148.0 26 26
  149.0 49 49
  150.0 14 14
  151.0 21 21
  154.0 242 242
  155.0 41 41
  156.0 16 16
  157.0 36 36
  158.0 29 29
  159.0 96 96
  160.0 32 32
  161.0 63 63
  162.0 37 37
  163.0 51 51
  164.0 16 16
  165.0 15 15
  171.0 26 26
  172.0 10 10
  173.0 43 43
  174.0 74 74
  175.0 51 51
  176.0 18 18
  177.0 33 33
  178.0 14 14
  183.0 8 8
  185.0 19 19
  187.0 15 15
  189.0 16 16
  190.0 12 12
  191.0 12 12
  192.0 23 23
  193.0 7 7
  194.0 10 10
  195.0 51 51
  196.0 15 15
  197.0 21 21
  199.0 23 23
  201.0 34 34
  202.0 8 8
  203.0 21 21
  207.0 8 8
  208.0 51 51
  209.0 23 23
  211.0 32 32
  212.0 15 15
  213.0 27 27
  214.0 14 14
  215.0 21 21
  216.0 3 3
  217.0 23 23
  219.0 11 11
  221.0 16 16
  222.0 11 11
  225.0 12 12
  227.0 14 14
  229.0 33 33
  230.0 18 18
  231.0 27 27
  232.0 14 14
  233.0 12 12
  236.0 19 19
  237.0 11 11
  243.0 11 11
  244.0 16 16
  245.0 15 15
  247.0 22 22
  248.0 14 14
  249.0 22 22
  250.0 10 10
  253.0 126 126
  254.0 32 32
  255.0 18 18
  262.0 23 23
  263.0 14 14
  264.0 7 7
  265.0 41 41
  266.0 25 25
  271.0 231 231
  272.0 51 51
  273.0 12 12
  274.0 7 7
  288.0 80 80
  289.0 999 999
  290.0 220 220
  291.0 33 33
  313.0 10 10
  314.0 5 5
  315.0 11 11
  316.0 8 8
  317.0 12 12
  318.0 10 10
  319.0 3 3
  328.0 4 4
  329.0 8 8
  330.0 9 9
  331.0 8 8
  337.0 8 8
  338.0 6 6
  339.0 8 8
  343.0 6 6
  344.0 2 2
  345.0 3 3
  346.0 5 5
  347.0 5 5
  353.0 9 9
  354.0 9 9
  355.0 15 15
  356.0 30 30
  357.0 10 10
  358.0 7 7
  359.0 3 3
  368.0 9 9
  369.0 18 18
  370.0 6 6
  371.0 15 15
  372.0 10 10
  373.0 17 17
  374.0 7 7
  375.0 4 4
  386.0 12 12
  387.0 39 39
  388.0 12 12
  389.0 12 12
  390.0 16 16
  391.0 5 5
  392.0 4 4
  402.0 2 2
  403.0 4 4
  404.0 40 40
  405.0 125 125
  406.0 23 23
  407.0 8 8
  420.0 4 4
  422.0 2 2
  423.0 2 2
//