MassBank Record: NU000051



 3beta,7alpha,12beta-Trihydroxy-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: NU000051
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.10.06, 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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,23+,24+,25-/m1/s1 CH$LINK: CHEMSPIDER 10295401 CH$LINK: LIPIDBANK BBA0087 CH$LINK: NIKKAJI J1.252.244D CH$LINK: INCHIKEY DLYVTEULDNMQAR-HLFBMUMPSA-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: splash10-00di-4982000000-009be8de8e5e301f1f13 PK$NUM_PEAK: 325 PK$PEAK: m/z int. rel.int. 51.0 0.4 4 53.0 3.3 33 54.0 1.0 10 55.1 25.5 255 56.1 2.1 21 57.1 5.5 55 58.1 2.8 28 59.0 4.3 43 60.1 0.6 6 61.1 0.3 3 65.1 1.5 15 66.1 0.9 9 67.1 15.8 158 68.1 3.4 34 69.1 10.1 101 70.1 1.8 18 71.1 3.4 34 72.1 0.5 5 73.1 6.1 61 74.1 3.5 35 75.1 0.4 4 77.1 4.9 49 78.1 1.2 12 79.1 15.4 154 80.1 3.8 38 81.1 25.6 256 82.1 4.1 41 83.1 11.0 110 84.1 3.3 33 85.1 3.5 35 86.1 0.5 5 87.1 1.8 18 88.1 0.5 5 91.1 13.1 131 92.1 2.9 29 93.1 21.9 219 94.1 9.9 99 95.1 21.0 210 96.1 3.7 37 97.1 5.7 57 98.1 1.6 16 99.1 3.1 31 100.1 0.6 6 101.1 1.0 10 103.0 1.0 10 104.0 1.0 10 105.1 16.6 166 106.1 5.2 52 107.1 23.2 232 108.1 9.0 90 109.1 19.6 196 110.1 4.6 46 111.1 5.3 53 112.1 1.7 17 113.1 1.3 13 114.1 0.6 6 115.1 7.6 76 116.1 2.2 22 117.1 4.6 46 118.1 2.8 28 119.1 13.3 133 120.1 5.5 55 121.1 22.1 221 122.1 7.1 71 123.1 9.4 94 124.1 4.0 40 125.1 3.4 34 126.1 1.3 13 126.6 0.4 4 127.1 1.1 11 128.1 1.5 15 129.1 3.1 31 130.1 1.7 17 131.1 8.5 85 132.1 3.4 34 133.1 12.1 121 134.1 4.5 45 135.1 11.4 114 136.1 4.7 47 137.1 6.5 65 138.1 2.3 23 139.1 2.6 26 140.1 0.7 7 141.1 4.2 42 142.1 1.6 16 143.1 6.5 65 144.1 3.1 31 145.1 16.3 163 146.1 4.6 46 147.1 15.9 159 148.1 4.3 43 149.1 6.0 60 150.1 2.4 24 151.1 2.3 23 152.1 1.0 10 153.1 1.6 16 154.1 12.5 125 155.1 4.7 47 156.1 1.7 17 157.1 7.0 70 158.1 2.7 27 159.1 12.6 126 160.1 3.9 39 161.1 8.2 82 162.1 2.7 27 163.1 6.7 67 164.1 2.5 25 165.1 2.1 21 166.1 0.6 6 167.1 1.0 10 168.1 4.9 49 169.1 3.2 32 170.1 1.3 13 171.1 6.1 61 172.1 2.2 22 173.1 7.2 72 174.1 2.2 22 175.1 4.9 49 176.1 1.5 15 177.1 2.8 28 178.1 1.1 11 179.1 1.1 11 180.1 0.6 6 181.1 1.5 15 182.1 0.7 7 183.1 2.6 26 184.1 1.1 11 185.1 5.0 50 186.1 1.7 17 187.1 5.2 52 188.1 1.5 15 189.1 3.1 31 190.1 1.2 12 191.1 2.6 26 192.1 0.8 8 193.1 1.5 15 194.1 2.0 20 195.1 5.4 54 196.1 1.5 15 197.1 3.6 36 198.1 1.3 13 199.1 5.3 53 200.1 1.9 19 201.1 7.1 71 202.1 1.8 18 203.1 2.4 24 204.1 0.9 9 205.1 1.4 14 206.1 0.6 6 207.1 2.1 21 208.1 1.9 19 209.1 2.3 23 210.1 0.7 7 211.1 4.9 49 212.1 1.5 15 213.1 4.6 46 214.1 1.9 19 215.2 4.7 47 216.1 2.0 20 217.1 3.4 34 218.1 1.6 16 219.2 3.3 33 220.2 1.0 10 221.1 1.6 16 222.1 1.2 12 223.1 1.6 16 224.1 0.7 7 225.1 2.6 26 226.2 2.0 20 227.2 5.5 55 228.2 2.0 20 229.2 10.0 100 230.2 2.7 27 231.1 3.3 33 232.2 3.5 35 233.2 3.3 33 234.2 1.3 13 235.2 1.2 12 236.1 0.5 5 237.2 1.0 10 238.1 0.5 5 239.1 1.3 13 240.2 0.6 6 241.2 1.5 15 242.1 0.9 9 243.1 3.4 34 244.2 3.4 34 245.2 5.7 57 246.2 2.4 24 247.1 11.0 110 248.2 3.1 31 249.2 3.0 30 250.2 1.2 12 251.1 2.4 24 252.2 1.1 11 253.2 17.1 171 254.2 4.1 41 255.2 2.3 23 256.2 1.0 10 257.2 1.9 19 258.2 1.7 17 259.2 2.2 22 260.2 2.0 20 261.2 4.1 41 262.2 2.5 25 263.1 5.7 57 264.2 2.2 22 265.1 20.6 206 266.2 4.3 43 267.2 1.4 14 268.2 0.6 6 269.2 10.5 105 270.2 4.6 46 271.2 100.0 999 272.2 26.1 261 273.2 5.3 53 274.2 1.8 18 275.2 1.8 18 276.2 1.1 11 277.2 2.1 21 278.2 1.1 11 279.2 1.1 11 280.1 0.4 4 281.2 1.4 14 282.2 0.5 5 283.2 0.8 8 284.2 0.4 4 285.2 1.1 11 286.2 0.6 6 287.2 3.1 31 288.2 2.0 20 289.2 23.9 239 290.2 6.1 61 291.2 1.4 14 292.2 1.0 10 293.2 0.8 8 294.2 0.3 3 295.2 1.1 11 296.2 0.4 4 297.2 1.1 11 298.2 0.6 6 299.2 4.2 42 300.2 1.5 15 301.2 0.9 9 302.2 0.6 6 303.2 0.9 9 304.2 0.4 4 305.2 3.0 30 306.2 0.8 8 307.2 1.0 10 308.2 0.4 4 309.2 0.5 5 310.2 0.4 4 311.2 1.2 12 312.2 0.7 7 313.2 1.9 19 314.2 1.3 13 315.2 1.1 11 316.2 1.1 11 317.2 0.8 8 318.2 0.3 3 319.2 0.5 5 321.2 0.7 7 323.2 0.3 3 325.2 1.3 13 326.2 0.7 7 327.2 1.1 11 328.2 0.6 6 329.2 1.2 12 330.2 1.0 10 331.2 2.3 23 332.2 1.4 14 333.2 0.5 5 335.2 0.4 4 337.2 1.0 10 338.2 0.3 3 339.2 1.2 12 340.2 0.5 5 341.2 0.9 9 342.2 0.7 7 343.2 2.3 23 344.2 1.2 12 345.2 0.7 7 346.2 0.4 4 347.2 1.9 19 348.2 0.5 5 349.2 0.3 3 351.2 0.4 4 352.2 0.3 3 353.2 2.8 28 354.2 1.4 14 355.2 4.4 44 356.2 1.3 13 357.2 7.3 73 358.2 2.2 22 359.2 0.9 9 360.2 0.6 6 366.2 0.3 3 367.2 0.3 3 368.2 3.0 30 369.2 1.6 16 370.2 0.8 8 371.2 5.1 51 372.3 2.0 20 373.3 3.8 38 374.3 1.1 11 375.3 4.5 45 376.3 1.3 13 384.3 2.9 29 385.3 1.1 11 386.3 21.2 212 387.3 6.4 64 388.3 1.3 13 389.2 1.7 17 390.3 0.5 5 400.2 0.5 5 402.2 9.0 90 403.2 2.7 27 404.2 5.2 52 405.2 1.7 17 406.2 0.3 3 418.3 0.3 3 420.3 5.8 58 421.3 1.8 18 422.3 0.4 4 //