MassBank Record: NU000033



 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000033
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.09.08, 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$NAME: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester CH$NAME: Isodeoxycholic 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])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0042 CH$LINK: NIKKAJI J496.507H CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-WIQCXVCASA-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: splash10-05fr-4961000000-7f529260adb853b0f658 PK$NUM_PEAK: 301 PK$PEAK: m/z int. rel.int. 51.0 0.4 4 53.0 3.5 35 54.1 1.1 11 55.1 29.7 297 56.1 2.5 25 57.1 5.2 52 58.1 1.7 17 59.0 4.4 44 60.0 0.4 4 65.1 1.6 16 66.1 0.9 9 67.1 18.3 183 67.2 0.8 8 68.1 3.3 33 69.1 11.9 119 70.1 1.5 15 71.1 3.4 34 72.1 0.6 6 73.1 6.2 62 74.1 4.1 41 75.1 0.4 4 77.1 5.4 54 78.1 1.4 14 79.1 18.5 185 80.1 4.2 42 81.1 39.7 397 82.1 5.4 54 83.1 12.6 126 84.0 0.6 6 84.1 5.6 56 85.1 3.5 35 86.1 0.5 5 87.1 2.9 29 88.1 0.7 7 91.0 15.5 155 92.0 3.7 37 93.1 25.3 253 94.1 9.9 99 95.1 25.8 258 96.1 4.2 42 97.1 6.3 63 98.1 2.4 24 99.1 3.0 30 100.1 0.8 8 101.0 1.2 12 103.0 0.8 8 104.1 0.9 9 105.1 22.0 220 106.1 8.3 83 107.1 32.4 324 108.1 14.1 141 109.1 21.8 218 110.1 4.8 48 111.1 5.6 56 112.1 1.8 18 113.1 1.5 15 114.1 0.8 8 115.1 8.2 82 116.1 1.4 14 117.1 4.3 43 118.1 2.9 29 119.1 17.0 170 120.1 9.4 94 120.6 0.4 4 121.1 29.4 294 121.6 0.3 3 122.1 11.6 116 123.1 10.5 105 124.1 7.5 75 125.1 3.5 35 126.1 0.9 9 127.1 1.9 19 127.6 0.6 6 128.1 1.4 14 129.1 2.5 25 130.1 1.3 13 131.1 10.3 103 132.1 3.5 35 133.1 16.5 165 134.1 7.8 78 134.6 0.3 3 135.1 16.2 162 136.1 3.5 35 137.1 5.5 55 138.1 1.5 15 139.1 1.5 15 140.1 0.8 8 141.1 3.5 35 142.1 1.2 12 143.1 4.0 40 144.1 2.0 20 145.1 15.8 158 146.1 5.2 52 147.1 35.5 355 148.1 8.4 84 148.6 0.4 4 149.1 10.8 108 150.1 2.2 22 150.6 0.3 3 151.1 2.5 25 152.1 0.9 9 153.1 1.2 12 154.1 46.8 468 155.1 7.5 75 156.1 1.4 14 157.1 4.4 44 158.1 2.3 23 159.1 14.1 141 160.1 4.7 47 161.1 16.6 166 162.1 4.4 44 163.1 6.9 69 164.1 2.1 21 165.1 3.4 34 166.1 0.8 8 167.1 1.0 10 168.1 0.9 9 169.1 1.4 14 170.1 0.5 5 171.1 4.4 44 172.1 1.7 17 173.1 10.5 105 174.1 3.4 34 175.1 7.0 70 176.1 2.4 24 177.1 4.3 43 178.1 1.4 14 179.1 1.8 18 180.1 0.8 8 181.1 1.1 11 182.1 0.4 4 183.1 1.2 12 184.1 0.5 5 185.1 4.4 44 186.1 1.5 15 187.1 6.4 64 188.1 2.0 20 189.1 4.4 44 190.2 1.9 19 191.1 2.3 23 192.1 1.3 13 193.1 1.6 16 194.1 1.1 11 195.1 7.9 79 196.1 1.6 16 197.1 1.6 16 198.1 0.5 5 199.0 0.6 6 199.1 6.0 60 200.1 2.1 21 201.1 10.5 105 202.2 2.9 29 203.2 5.5 55 204.1 1.3 13 205.1 2.0 20 206.1 0.8 8 207.1 1.6 16 208.1 9.1 91 209.1 6.1 61 210.1 1.0 10 211.1 1.8 18 212.1 0.8 8 213.2 11.3 113 214.1 3.8 38 215.2 8.3 83 216.2 4.1 41 217.2 3.9 39 218.1 1.4 14 219.1 3.5 35 220.2 1.5 15 221.1 3.0 30 222.1 1.0 10 223.2 0.7 7 225.2 0.8 8 226.2 0.5 5 227.2 3.0 30 228.2 2.6 26 229.2 6.9 69 230.2 2.1 21 231.2 7.3 73 232.0 0.5 5 232.2 3.5 35 233.2 5.0 50 234.2 2.3 23 235.2 1.4 14 236.2 0.7 7 237.1 0.7 7 239.2 0.7 7 240.1 0.3 3 241.2 1.9 19 242.2 1.0 10 243.2 1.3 13 244.2 0.8 8 245.2 1.7 17 246.2 3.7 37 247.2 3.1 31 248.2 1.1 11 249.2 5.6 56 250.2 2.2 22 251.2 0.9 9 252.2 0.3 3 253.2 3.0 30 254.2 1.6 16 255.2 76.9 768 256.2 18.2 182 257.1 0.7 7 257.2 3.1 31 258.2 0.7 7 259.2 1.5 15 260.2 1.7 17 261.2 2.1 21 262.2 3.4 34 263.2 2.6 26 264.2 1.0 10 265.2 0.7 7 267.2 0.5 5 269.2 0.7 7 270.2 0.9 9 271.2 8.3 83 272.2 15.8 158 273.1 100.0 999 274.2 40.1 401 275.2 5.7 57 276.2 1.2 12 277.1 2.8 28 278.1 1.4 14 279.1 0.5 5 281.2 0.7 7 283.2 2.5 25 284.2 1.0 10 285.2 0.6 6 286.2 0.4 4 287.2 0.9 9 288.2 0.8 8 289.2 0.7 7 290.2 0.3 3 291.2 1.9 19 292.2 0.6 6 295.2 0.6 6 296.2 0.4 4 297.2 2.2 22 298.2 0.7 7 299.2 0.8 8 300.2 0.6 6 301.2 2.1 21 302.2 1.6 16 303.2 0.8 8 304.2 0.3 3 305.2 0.6 6 313.2 1.1 11 314.2 1.1 11 315.2 2.2 22 316.2 2.7 27 317.2 1.2 12 318.2 1.0 10 319.2 0.5 5 321.2 0.4 4 323.2 1.0 10 327.2 0.5 5 328.2 0.7 7 329.2 1.5 15 330.2 0.8 8 331.2 0.9 9 332.2 0.5 5 333.3 0.5 5 334.2 0.3 3 337.2 0.4 4 338.2 0.4 4 339.2 1.5 15 340.3 0.4 4 341.2 1.3 13 342.2 0.5 5 343.2 0.5 5 344.2 0.5 5 345.2 0.8 8 346.2 0.6 6 353.2 0.3 3 354.2 0.6 6 354.9 0.6 6 355.2 5.8 58 356.2 2.9 29 357.2 8.3 83 358.2 2.5 25 359.2 1.8 18 360.2 0.6 6 368.3 0.4 4 369.2 0.5 5 370.3 8.6 86 371.3 3.0 30 372.3 0.8 8 373.2 5.5 55 374.2 1.6 16 375.3 0.7 7 386.3 1.4 14 387.3 0.7 7 388.3 22.3 223 389.3 6.4 64 390.3 1.2 12 391.3 0.4 4 404.2 0.8 8 406.3 0.4 4 //