MassBank Record: NU000039



 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: NU000039
RECORD_TITLE: 3beta,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$NAME: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester CH$NAME: Isoursodeoxycholic 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 10295390 CH$LINK: LIPIDBANK BBA0035 CH$LINK: NIKKAJI J21.484A CH$LINK: INCHIKEY GRQROVWZGGDYSW-LWNNJCQBSA-N
AC$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$SPLASH: splash10-0a4i-4942000000-2cea8468f976e04bbf26 PK$NUM_PEAK: 240 PK$PEAK: m/z int. rel.int. 53.0 7.7 77 54.1 2.0 20 55.1 63.0 629 56.1 4.0 40 57.1 11.5 115 58.1 2.6 26 59.0 9.9 99 65.1 3.2 32 66.1 2.1 21 67.1 44.3 443 68.1 12.3 123 69.1 26.3 263 70.1 8.3 83 71.1 5.3 53 73.1 13.8 138 74.1 10.0 100 77.1 11.2 112 78.1 3.1 31 79.1 39.8 398 80.1 11.5 115 81.0 2.9 29 81.1 67.9 678 82.1 14.1 141 83.1 24.3 243 84.1 6.0 60 85.1 11.6 116 87.1 8.4 84 91.1 30.8 308 92.1 8.9 89 93.1 65.9 658 94.1 45.1 451 95.1 69.8 697 96.1 14.1 141 97.1 13.0 130 98.1 3.7 37 99.1 6.5 65 101.1 3.4 34 103.1 2.4 24 104.1 2.8 28 105.1 39.3 393 106.1 20.1 201 107.1 53.5 534 108.1 49.4 494 109.1 64.3 642 110.1 20.3 203 111.1 16.8 168 112.1 4.2 42 113.1 2.1 21 114.1 3.4 34 115.1 15.0 150 116.1 3.7 37 117.1 9.3 93 118.1 9.8 98 119.1 38.4 384 120.1 27.6 276 121.1 44.8 448 122.1 27.8 278 123.1 25.5 255 124.1 15.2 152 125.1 10.6 106 126.1 5.6 56 127.1 4.3 43 128.1 3.0 30 129.1 6.3 63 130.1 2.8 28 131.1 20.6 206 132.1 10.7 107 133.1 37.3 373 134.1 21.8 218 135.1 34.9 349 136.1 11.6 116 137.1 18.8 188 138.1 45.1 451 139.1 33.2 332 140.1 13.7 137 141.1 15.8 158 142.1 4.6 46 143.1 10.6 106 144.1 4.8 48 145.1 31.2 312 146.1 14.3 143 147.1 39.8 398 148.1 29.0 290 149.1 19.7 197 150.1 8.4 84 151.1 9.1 91 152.1 22.1 221 153.1 11.0 110 154.1 22.2 222 155.1 13.2 132 156.1 6.8 68 157.1 13.3 133 158.1 8.6 86 159.1 26.5 265 160.1 14.4 144 161.1 32.0 320 162.1 14.8 148 163.1 19.8 198 164.1 7.3 73 165.1 6.2 62 166.1 2.1 21 168.1 2.4 24 169.1 3.4 34 171.1 9.1 91 172.1 4.8 48 173.1 16.6 166 174.1 7.3 73 175.1 13.8 138 176.1 8.7 87 177.1 9.8 98 178.1 11.0 110 179.1 5.1 51 181.1 5.8 58 182.1 2.7 27 183.1 2.4 24 185.1 8.7 87 186.1 4.1 41 187.1 12.3 123 188.1 4.9 49 189.1 10.7 107 190.1 4.2 42 191.1 5.4 54 192.2 4.7 47 193.1 3.0 30 194.1 18.0 180 195.1 11.9 119 196.1 3.7 37 197.1 8.7 87 198.1 2.9 29 199.1 14.3 143 200.1 4.9 49 201.2 14.2 142 202.2 6.3 63 203.2 8.3 83 204.2 2.9 29 205.1 5.3 53 206.2 2.2 22 207.1 9.9 99 208.1 26.2 262 209.1 7.5 75 210.1 4.0 40 211.1 4.2 42 212.1 2.2 22 213.2 34.9 349 214.2 13.4 134 215.2 27.6 276 216.2 12.4 124 217.2 16.7 167 218.2 7.4 74 219.2 9.2 92 220.2 5.6 56 221.2 6.6 66 222.2 4.9 49 223.2 2.2 22 227.2 7.2 72 228.2 12.3 123 229.2 13.3 133 230.2 4.7 47 231.2 19.6 196 232.2 20.7 207 233.2 22.5 225 234.2 8.0 80 235.2 4.1 41 236.2 4.8 48 237.2 2.2 22 241.1 2.3 23 241.2 4.6 46 242.2 4.1 41 243.2 3.7 37 244.2 2.2 22 245.2 5.7 57 246.2 24.7 247 247.2 9.2 92 248.2 10.4 104 249.2 21.5 215 250.2 47.1 471 251.2 10.2 102 252.2 2.1 21 253.2 2.7 27 255.2 29.2 292 256.2 6.8 68 257.2 2.8 28 259.2 5.8 58 260.2 5.0 50 261.2 3.8 38 262.2 13.6 136 263.2 7.2 72 264.2 24.2 242 265.2 6.2 62 271.2 9.2 92 272.2 4.6 46 273.2 48.6 486 274.2 13.9 139 275.2 6.1 61 276.2 8.2 82 277.2 3.5 35 283.2 3.5 35 287.2 2.5 25 288.2 4.0 40 289.2 2.8 28 290.2 2.9 29 292.2 13.2 132 293.2 3.4 34 294.2 2.9 29 297.2 2.9 29 301.2 3.3 33 302.2 2.6 26 303.2 2.3 23 304.2 3.4 34 313.2 3.4 34 314.3 2.6 26 315.2 5.7 57 316.2 8.3 83 317.3 2.9 29 318.2 4.9 49 321.2 2.3 23 323.2 3.2 32 328.2 2.0 20 329.3 5.0 50 330.2 4.2 42 331.2 3.3 33 339.2 10.4 104 340.3 2.9 29 341.3 3.3 33 355.2 19.1 191 356.2 11.1 111 357.3 11.8 118 358.3 3.1 31 370.3 36.7 367 371.3 11.7 117 372.3 3.0 30 373.3 33.5 335 374.3 12.0 120 375.3 3.8 38 386.3 3.0 30 388.3 100.0 999 389.3 33.4 334 390.3 5.8 58 406.3 12.6 126 407.3 3.6 36 //