MassBank Record: NU000072



 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: NU000072
RECORD_TITLE: 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.12.03, 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$NAME: 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])C(O)C(O)CC2)[H] CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-22(27)29-4)17-8-9-18-16-6-7-20-23(28)21(26)12-14-25(20,3)19(16)11-13-24(17,18)2/h15-21,23,26,28H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,23-,24-,25-/m1/s1 CH$LINK: LIPIDBANK BBA0023 CH$LINK: INCHIKEY BJTZAKSSYSISDQ-UGYUPSKXSA-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 160-180 C
MS$FOCUSED_ION: BASE_PEAK 388.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a5l-6953100000-caee4fa83c544c6dc52d PK$NUM_PEAK: 204 PK$PEAK: m/z int. rel.int. 53.0 81 81 55.0 630 630 56.0 46 46 57.0 152 152 59.0 107 107 65.0 109 109 67.0 400 400 68.0 132 132 69.0 267 267 71.0 51 51 73.0 130 130 74.0 113 113 77.0 138 138 78.0 34 34 79.0 332 332 80.0 74 74 81.0 630 630 82.0 134 134 83.0 198 198 84.0 51 51 85.0 103 103 87.0 83 83 91.0 817 817 92.0 120 120 93.0 433 433 94.0 150 150 95.0 576 576 96.0 107 107 97.0 110 110 99.0 43 43 104.0 43 43 105.0 284 284 106.0 163 163 107.0 418 418 108.0 190 190 109.0 340 340 110.0 219 219 111.0 142 142 114.0 34 34 115.0 95 95 117.0 130 130 118.0 102 102 119.0 219 219 120.0 109 109 121.0 298 298 122.0 245 245 123.0 220 220 124.0 101 101 125.0 55 55 126.0 43 43 127.0 85 85 128.0 40 40 129.0 50 50 130.0 76 76 131.0 157 157 132.0 201 201 133.0 254 254 134.0 103 103 135.0 227 227 136.0 114 114 137.0 112 112 138.0 34 34 141.0 77 77 142.0 7 7 143.0 94 94 144.0 65 65 145.0 136 136 146.0 85 85 147.0 196 196 148.0 65 65 149.0 143 143 150.0 52 52 151.0 55 55 154.0 61 61 155.0 32 32 156.0 10 10 157.0 77 77 158.0 77 77 159.0 179 179 160.0 72 72 161.0 161 161 162.0 80 80 163.0 141 141 164.0 123 123 165.0 225 225 166.0 33 33 171.0 47 47 172.0 30 30 173.0 80 80 174.0 96 96 175.0 95 95 176.0 68 68 177.0 84 84 178.0 43 43 179.0 30 30 181.0 68 68 182.0 68 68 183.0 95 95 185.0 43 43 187.0 63 63 188.0 41 41 189.0 77 77 190.0 33 33 191.0 33 33 192.0 15 15 199.0 63 63 200.0 17 17 201.0 55 55 202.0 15 15 203.0 88 88 204.0 29 29 205.0 41 41 206.0 8 8 207.0 22 22 208.0 40 40 209.0 18 18 213.0 390 390 214.0 147 147 215.0 163 163 216.0 43 43 217.0 94 94 218.0 28 28 219.0 19 19 222.0 19 19 227.0 43 43 228.0 61 61 229.0 50 50 230.0 34 34 231.0 593 593 232.0 288 288 233.0 116 116 234.0 34 34 235.0 37 37 236.0 29 29 245.0 59 59 246.0 142 142 247.0 47 47 248.0 29 29 249.0 332 332 250.0 210 210 251.0 47 47 255.0 52 52 262.0 22 22 263.0 29 29 264.0 604 604 265.0 173 173 266.0 52 52 271.0 25 25 273.0 55 55 274.0 23 23 276.0 14 14 277.0 113 113 278.0 92 92 279.0 29 29 285.0 47 47 289.0 29 29 290.0 33 33 291.0 29 29 297.0 22 22 301.0 17 17 314.0 36 36 315.0 85 85 316.0 36 36 317.0 43 43 318.0 118 118 319.0 40 40 323.0 29 29 325.0 14 14 328.0 45 45 329.0 25 25 330.0 30 30 331.0 34 34 332.0 22 22 333.0 18 18 338.0 69 69 339.0 83 83 340.0 19 19 341.0 45 45 342.0 18 18 347.0 18 18 348.0 17 17 349.0 22 22 355.0 120 120 356.0 198 198 357.0 182 182 358.0 36 36 359.0 32 32 360.0 14 14 370.0 263 263 371.0 87 87 372.0 26 26 373.0 166 166 374.0 118 118 375.0 67 67 376.0 22 22 388.0 999 999 389.0 91 91 390.0 213 213 391.0 26 26 404.0 19 19 406.0 758 758 407.0 212 212 408.0 33 33 442.0 16 16 //