MassBank Record: NU000038



 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: NU000038
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.09.19, 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., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected

CH$NAME: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester CH$NAME: Ursodeoxycholic Acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 CH$LINK: CHEMSPIDER 7977227 CH$LINK: LIPIDBANK BBA0033 CH$LINK: NIKKAJI J21.481G CH$LINK: PUBCHEM CID:9801465 CH$LINK: INCHIKEY GRQROVWZGGDYSW-ZQMFMVRBSA-N
AC$INSTRUMENT: JEOL GCmate AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-4952000000-84c0a2e0da7c725f8f7e PK$NUM_PEAK: 241 PK$PEAK: m/z int. rel.int. 53.0 7.6 76 54.1 2.0 20 55.1 64.8 647 56.1 4.1 41 57.1 11.5 115 58.1 2.8 28 59.0 9.8 98 65.1 3.3 33 66.1 2.1 21 67.1 46.3 463 68.1 13.3 133 69.1 28.3 283 70.1 8.1 81 71.1 5.6 56 73.1 14.9 149 74.1 10.1 101 77.1 11.6 116 78.1 3.1 31 79.1 41.6 416 80.1 11.5 115 81.1 73.2 731 82.1 15.1 151 83.1 26.8 268 84.1 5.9 59 85.1 14.1 141 87.1 8.7 87 91.1 31.7 317 92.1 9.3 93 93.1 68.3 682 94.1 44.9 449 95.1 76.7 766 96.1 16.3 163 97.1 14.0 140 98.1 3.4 34 99.1 6.7 67 101.1 3.3 33 103.1 3.3 33 104.1 3.0 30 105.1 44.9 449 106.1 19.7 197 107.1 52.7 526 108.1 31.1 311 109.1 55.1 550 110.1 15.5 155 111.1 13.2 132 112.1 3.4 34 113.1 2.2 22 114.1 2.1 21 115.1 15.2 152 116.1 3.7 37 117.1 10.2 102 118.1 12.5 125 119.1 39.2 392 120.1 25.4 254 121.1 42.8 428 122.1 29.0 290 123.1 24.0 240 124.1 8.7 87 125.1 10.0 100 126.1 2.7 27 127.1 3.6 36 128.1 2.9 29 129.1 6.3 63 130.1 3.1 31 131.1 25.2 252 132.1 14.9 149 133.1 37.1 371 134.1 19.7 197 135.1 34.6 346 136.1 12.6 126 137.1 17.2 172 138.1 31.0 310 139.1 28.6 286 140.1 24.5 245 141.1 19.6 196 142.1 5.3 53 143.1 11.7 117 144.1 5.6 56 145.1 38.1 381 146.1 18.3 183 147.1 40.5 405 148.1 29.7 297 149.1 21.3 213 150.1 7.8 78 151.1 6.6 66 152.1 18.0 180 153.1 10.5 105 154.1 18.8 188 155.1 9.6 96 156.1 3.8 38 157.1 19.2 192 158.1 17.0 170 159.1 36.5 365 160.1 19.9 199 161.1 30.6 306 162.1 22.9 229 163.1 19.4 194 164.1 6.6 66 165.1 7.6 76 166.1 2.1 21 168.1 2.4 24 169.1 4.6 46 171.1 13.2 132 172.1 7.7 77 173.1 23.1 231 174.1 14.7 147 175.1 18.0 180 176.1 10.5 105 177.1 11.6 116 178.1 11.8 118 179.1 5.0 50 181.1 5.4 54 182.1 2.3 23 183.1 2.6 26 185.1 12.3 123 186.1 5.9 59 187.1 15.9 159 188.2 6.3 63 189.2 11.2 112 190.1 5.0 50 191.2 6.1 61 192.2 5.4 54 193.2 2.8 28 194.1 11.9 119 195.1 11.3 113 196.1 3.2 32 197.1 6.0 60 198.2 2.7 27 199.1 20.5 205 200.2 9.1 91 201.2 23.8 238 202.2 12.8 128 203.2 11.3 113 204.2 4.8 48 205.2 4.0 40 207.1 4.7 47 208.2 21.7 217 209.2 6.6 66 210.2 3.5 35 211.2 5.1 51 212.1 2.7 27 213.2 50.6 505 214.2 20.6 206 215.2 41.7 417 216.2 21.5 215 217.2 25.8 258 218.2 8.0 80 219.2 6.7 67 220.2 3.2 32 221.2 5.0 50 222.2 2.9 29 225.2 2.2 22 227.2 11.2 112 228.2 31.5 315 229.2 23.1 231 230.2 9.1 91 231.2 19.8 198 232.2 30.3 303 233.2 15.9 159 234.2 5.9 59 235.2 2.8 28 239.2 2.0 20 241.2 12.0 120 242.2 10.7 107 243.2 5.6 56 244.2 2.2 22 245.2 3.6 36 246.2 35.1 351 247.2 10.3 103 248.2 13.8 138 249.2 14.3 143 250.2 20.0 200 251.2 4.9 49 252.2 2.2 22 253.2 3.4 34 254.2 3.7 37 255.2 87.0 869 256.2 19.7 197 257.2 8.0 80 258.2 2.0 20 260.2 3.4 34 261.2 4.0 40 262.2 11.3 113 263.2 5.2 52 264.2 26.4 264 265.2 7.3 73 271.2 8.7 87 272.2 3.6 36 273.2 40.6 406 274.2 15.7 157 275.2 8.9 89 276.2 6.1 61 277.2 2.8 28 279.2 2.1 21 281.2 2.3 23 283.2 6.5 65 284.2 2.5 25 287.2 2.2 22 288.2 3.5 35 289.2 2.8 28 290.2 3.4 34 292.2 5.4 54 294.2 3.2 32 297.3 6.0 60 301.2 3.0 30 302.2 2.4 24 303.2 2.1 21 304.2 4.4 44 305.3 2.0 20 313.3 5.2 52 314.3 4.2 42 315.3 8.5 85 316.3 15.2 152 317.3 4.2 42 318.2 2.0 20 321.2 4.2 42 323.2 5.2 52 328.3 2.3 23 329.3 4.9 49 330.3 2.8 28 339.3 17.7 177 340.3 5.0 50 341.3 4.0 40 342.3 2.5 25 355.3 42.4 424 356.3 13.6 136 357.3 11.4 114 358.3 3.1 31 369.3 2.2 22 370.3 100.0 999 371.3 33.5 335 372.3 18.5 185 373.3 16.7 167 374.3 4.4 44 375.3 2.0 20 386.3 2.6 26 388.3 80.0 799 389.3 23.0 230 390.3 5.4 54 406.3 11.0 110 407.3 3.2 32 //