ACCESSION: MSBNK-Nihon_Univ-NU000071
RECORD_TITLE: 3alpha,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$NAME: 3alpha,4beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0116
CH$LINK: INCHIKEY SIAXNMMFZGXYTK-AHTUSHBZSA-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 160-200 C

MS$FOCUSED_ION: BASE_PEAK 269.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0159-7982000000-28ecd2e56cd280b7ee77
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  53.0 59 59
  54.0 8 8
  55.0 361 361
  56.0 32 32
  57.0 107 107
  58.0 8 8
  59.0 80 80
  60.0 10 10
  65.0 25 25
  66.0 12 12
  67.0 153 153
  68.0 32 32
  69.0 120 120
  70.0 22 22
  71.0 50 50
  73.0 80 80
  74.0 74 74
  77.0 72 72
  78.0 18 18
  79.0 147 147
  80.0 40 40
  81.0 289 289
  82.0 41 41
  83.0 109 109
  84.0 44 44
  85.0 44 44
  87.0 25 25
  91.0 160 160
  92.0 33 33
  93.0 176 176
  94.0 51 51
  95.0 181 181
  96.0 30 30
  97.0 58 58
  98.0 15 15
  99.0 32 32
  105.0 164 164
  106.0 48 48
  107.0 152 152
  108.0 43 43
  109.0 165 165
  110.0 44 44
  111.0 70 70
  112.0 14 14
  113.0 10 10
  115.0 61 61
  116.0 14 14
  117.0 54 54
  118.0 42 42
  119.0 131 131
  120.0 45 45
  121.0 106 106
  122.0 32 32
  123.0 59 59
  124.0 19 19
  125.0 25 25
  126.0 17 17
  127.0 216 216
  128.0 36 36
  129.0 40 40
  130.0 23 23
  131.0 84 84
  132.0 36 36
  133.0 95 95
  134.0 32 32
  135.0 61 61
  136.0 18 18
  137.0 30 30
  141.0 32 32
  142.0 18 18
  143.0 73 73
  144.0 34 34
  145.0 120 120
  146.0 32 32
  147.0 79 79
  148.0 21 21
  149.0 39 39
  150.0 10 10
  151.0 17 17
  153.0 12 12
  154.0 21 21
  155.0 33 33
  156.0 17 17
  157.0 69 69
  158.0 30 30
  159.0 103 103
  160.0 30 30
  161.0 63 63
  162.0 15 15
  163.0 32 32
  164.0 8 8
  165.0 17 17
  167.0 10 10
  168.0 7 7
  169.0 36 36
  170.0 17 17
  171.0 62 62
  172.0 30 30
  173.0 52 52
  174.0 18 18
  175.0 34 34
  176.0 12 12
  177.0 21 21
  178.0 8 8
  179.0 11 11
  181.0 10 10
  183.0 32 32
  184.0 11 11
  185.0 44 44
  186.0 14 14
  187.0 40 40
  188.0 10 10
  189.0 22 22
  193.0 12 12
  194.0 8 8
  195.0 30 30
  196.0 14 14
  197.0 30 30
  198.0 15 15
  199.0 59 59
  200.0 18 18
  201.0 28 28
  202.0 8 8
  203.0 11 11
  208.0 15 15
  209.0 47 47
  210.0 17 17
  211.0 30 30
  212.0 10 10
  213.0 34 34
  214.0 18 18
  215.0 34 34
  216.0 11 11
  217.0 15 15
  223.0 11 11
  224.0 17 17
  225.0 29 29
  226.0 10 10
  227.0 45 45
  228.0 18 18
  229.0 28 28
  230.0 14 14
  231.0 23 23
  232.0 7 7
  233.0 14 14
  234.0 10 10
  235.0 8 8
  239.0 12 12
  240.0 7 7
  241.0 28 28
  242.0 327 327
  243.0 80 80
  244.0 14 14
  245.0 29 29
  246.0 8 8
  247.0 11 11
  248.0 17 17
  249.0 18 18
  251.0 52 52
  252.0 12 12
  253.0 15 15
  254.0 7 7
  255.0 11 11
  260.0 121 121
  261.0 91 91
  262.0 18 18
  263.0 18 18
  264.0 7 7
  265.0 7 7
  267.0 7 7
  268.0 11 11
  269.0 999 999
  270.0 214 214
  271.0 36 36
  272.0 12 12
  273.0 11 11
  274.0 22 22
  276.0 8 8
  277.0 8 8
  281.0 10 10
  285.0 21 21
  286.0 13 13
  287.0 345 345
  288.0 76 76
  289.0 14 14
  297.0 16 16
  305.0 6 6
  313.0 15 15
  314.0 15 15
  315.0 30 30
  316.0 10 10
  329.0 10 10
  337.0 12 12
  343.0 18 18
  345.0 10 10
  351.0 14 14
  352.0 8 8
  353.0 28 28
  354.0 10 10
  355.0 18 18
  356.0 10 10
  366.0 7 7
  369.0 105 105
  370.0 33 33
  371.0 30 30
  372.0 10 10
  373.0 15 15
  384.0 253 253
  385.0 170 170
  386.0 40 40
  387.0 70 70
  388.0 37 37
  389.0 28 28
  402.0 211 211
  403.0 61 61
  404.0 12 12
  420.0 36 36
  421.0 26 26
  422.0 8 8
//