ACCESSION: MSBNK-Nihon_Univ-NU000069
RECORD_TITLE: 3alpha,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$NAME: 3alpha,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0077
CH$LINK: INCHIKEY MTRCPXDXXWWCKT-MQGFRRQESA-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 200-220 C

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

PK$SPLASH: splash10-052r-9851000000-e0d6e2092fba424fa960
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
  53.0 88 88
  54.0 22 22
  55.0 533 533
  56.0 50 50
  57.0 215 215
  58.0 25 25
  59.0 129 129
  60.0 26 26
  65.0 32 32
  66.0 17 17
  67.0 249 249
  68.0 50 50
  69.0 179 179
  70.0 30 30
  71.0 61 61
  73.0 110 110
  74.0 151 151
  77.0 98 98
  78.0 23 23
  79.0 223 223
  80.0 52 52
  81.0 436 436
  82.0 67 67
  83.0 157 157
  84.0 76 76
  85.0 54 54
  87.0 44 44
  88.0 12 12
  91.0 187 187
  92.0 39 39
  93.0 253 253
  94.0 84 84
  95.0 274 274
  96.0 47 47
  97.0 77 77
  98.0 26 26
  99.0 33 33
  103.0 10 10
  104.0 8 8
  105.0 202 202
  106.0 54 54
  107.0 230 230
  108.0 61 61
  109.0 160 160
  110.0 41 41
  111.0 77 77
  112.0 18 18
  113.0 11 11
  115.0 77 77
  116.0 14 14
  117.0 54 54
  118.0 30 30
  119.0 143 143
  120.0 54 54
  121.0 164 164
  122.0 59 59
  123.0 81 81
  124.0 29 29
  125.0 26 26
  126.0 7 7
  127.0 26 26
  128.0 21 21
  129.0 32 32
  130.0 18 18
  131.0 91 91
  132.0 30 30
  133.0 117 117
  134.0 48 48
  135.0 94 94
  136.0 25 25
  137.0 40 40
  138.0 11 11
  139.0 11 11
  141.0 30 30
  142.0 15 15
  143.0 54 54
  144.0 21 21
  145.0 121 121
  146.0 32 32
  147.0 124 124
  148.0 29 29
  149.0 62 62
  150.0 17 17
  151.0 17 17
  153.0 8 8
  154.0 233 233
  155.0 55 55
  156.0 15 15
  157.0 52 52
  158.0 25 25
  159.0 92 92
  160.0 26 26
  161.0 78 78
  162.0 19 19
  163.0 54 54
  164.0 14 14
  165.0 18 18
  169.0 17 17
  171.0 39 39
  172.0 17 17
  173.0 63 63
  174.0 18 18
  175.0 45 45
  176.0 15 15
  177.0 32 32
  178.0 8 8
  179.0 10 10
  181.0 14 14
  183.0 8 8
  185.0 32 32
  186.0 12 12
  187.0 34 34
  188.0 10 10
  189.0 30 30
  190.0 10 10
  191.0 14 14
  193.0 7 7
  194.0 8 8
  195.0 55 55
  196.0 12 12
  197.0 26 26
  198.0 8 8
  199.0 39 39
  200.0 12 12
  201.0 54 54
  202.0 12 12
  203.0 23 23
  205.0 8 8
  207.0 12 12
  208.0 47 47
  209.0 30 30
  211.0 48 48
  212.0 15 15
  213.0 39 39
  214.0 15 15
  215.0 33 33
  216.0 11 11
  217.0 36 36
  218.0 10 10
  219.0 18 18
  221.0 18 18
  225.0 17 17
  226.0 11 11
  227.0 29 29
  228.0 8 8
  229.0 48 48
  230.0 19 19
  231.0 28 28
  232.0 11 11
  233.0 28 28
  234.0 8 8
  235.0 11 11
  243.0 23 23
  244.0 18 18
  245.0 18 18
  247.0 26 26
  248.0 17 17
  249.0 19 19
  250.0 8 8
  251.0 3 3
  253.0 142 142
  254.0 36 36
  255.0 15 15
  257.0 10 10
  261.0 17 17
  262.0 23 23
  263.0 11 11
  265.0 32 32
  266.0 7 7
  270.0 8 8
  271.0 209 209
  272.0 51 51
  273.0 18 18
  274.0 7 7
  277.0 7 7
  281.0 10 10
  288.0 73 73
  289.0 999 999
  290.0 213 213
  291.0 31 31
  300.0 10 10
  314.0 7 7
  315.0 15 15
  316.0 14 14
  317.0 18 18
  330.0 10 10
  331.0 5 5
  347.0 55 55
  348.0 22 22
  353.0 10 10
  354.0 13 13
  355.0 49 49
  356.0 15 15
  357.0 12 12
  368.0 44 44
  369.0 25 25
  371.0 11 11
  372.0 8 8
  386.0 87 87
  387.0 27 27
  388.0 6 6
  389.0 14 14
  390.0 5 5
  402.0 4 4
  404.0 88 88
  405.0 25 25
  406.0 5 5
  422.0 2 2
//