MassBank Record: NU000035



 3beta,12beta-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: NU000035
RECORD_TITLE: 3beta,12beta-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$NAME: 3beta,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$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$LINK: CHEMSPIDER 10295393 CH$LINK: LIPIDBANK BBA0043 CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-PLQQDRFXSA-N
AC$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$SPLASH: splash10-0ab9-4971000000-cd8ee7058592af904be4 PK$NUM_PEAK: 295 PK$PEAK: m/z int. rel.int. 51.0 0.4 4 53.0 4.0 40 54.1 1.2 12 55.1 33.5 335 56.1 2.8 28 57.1 6.0 60 58.1 2.2 22 59.0 5.1 51 60.1 0.5 5 65.1 1.7 17 66.1 1.0 10 67.1 21.0 210 68.1 3.6 36 69.1 13.3 133 70.1 1.7 17 71.1 3.9 39 72.1 0.7 7 73.1 6.7 67 74.1 4.4 44 75.1 0.4 4 77.1 5.8 58 78.1 1.6 16 79.1 20.8 208 80.1 4.8 48 81.1 45.7 457 82.1 6.0 60 83.1 14.0 140 84.1 6.1 61 85.1 3.6 36 86.1 0.6 6 87.1 3.0 30 88.1 0.7 7 91.1 17.2 172 92.1 4.2 42 93.1 28.4 284 94.1 11.7 117 95.1 29.1 291 96.1 4.8 48 97.1 7.2 72 98.1 2.8 28 99.1 3.1 31 100.1 0.8 8 101.1 1.3 13 102.1 0.3 3 103.0 0.9 9 104.1 1.0 10 105.1 24.0 240 106.1 9.1 91 107.1 34.9 349 108.1 16.3 163 109.1 23.8 238 110.1 5.3 53 111.1 6.2 62 112.1 2.3 23 113.1 1.5 15 114.1 0.8 8 115.1 10.1 101 116.1 1.7 17 117.1 4.6 46 118.1 3.1 31 119.1 18.0 180 120.1 10.0 100 120.6 0.4 4 121.1 37.0 370 121.6 0.3 3 122.1 12.7 127 123.1 11.4 114 124.1 9.2 92 125.1 4.0 40 126.1 1.1 11 127.1 1.8 18 127.6 0.5 5 128.1 1.4 14 129.1 2.6 26 130.1 1.3 13 131.1 9.8 98 132.1 3.2 32 133.1 16.4 164 134.1 7.1 71 135.1 15.2 152 136.1 3.9 39 137.1 7.1 71 138.1 1.9 19 139.1 2.1 21 140.1 0.8 8 141.1 2.6 26 142.1 1.0 10 143.1 3.8 38 144.1 1.8 18 145.1 15.0 150 146.1 4.8 48 147.1 36.3 363 148.1 9.7 97 148.6 0.4 4 149.1 11.8 118 150.1 2.5 25 151.1 2.6 26 152.1 0.8 8 153.1 1.6 16 154.1 26.2 262 155.1 4.9 49 156.1 1.1 11 157.1 4.3 43 158.1 2.0 20 159.1 14.3 143 160.1 4.7 47 161.1 17.2 172 162.1 4.6 46 163.1 7.5 75 164.1 2.4 24 165.1 5.8 58 166.1 1.2 12 167.1 1.0 10 168.1 3.7 37 169.1 1.6 16 170.1 0.5 5 171.1 4.3 43 172.1 1.5 15 173.1 9.1 91 174.1 3.2 32 175.1 7.6 76 176.1 2.3 23 177.1 3.5 35 178.1 1.3 13 179.1 1.6 16 180.1 0.8 8 181.1 0.9 9 182.1 0.5 5 183.1 0.9 9 184.1 0.4 4 185.1 4.4 44 186.1 1.5 15 187.1 8.0 80 188.1 2.3 23 189.1 4.4 44 190.1 2.1 21 191.1 2.7 27 192.1 1.6 16 193.1 1.9 19 194.1 1.8 18 195.1 14.3 143 196.1 2.8 28 197.1 1.5 15 198.1 0.5 5 199.1 6.2 62 200.1 2.4 24 201.2 10.9 109 202.2 3.3 33 203.1 6.7 67 204.1 1.6 16 205.1 5.1 51 206.1 1.2 12 207.1 1.4 14 208.1 16.4 164 209.1 7.7 77 210.1 1.2 12 211.1 1.4 14 212.1 0.6 6 213.1 9.1 91 214.1 3.8 38 215.2 8.4 84 216.2 4.2 42 217.2 4.3 43 218.2 2.8 28 219.2 4.5 45 220.1 1.5 15 221.1 2.7 27 222.1 0.8 8 223.2 0.6 6 225.1 0.8 8 226.1 0.4 4 227.2 3.4 34 228.2 2.3 23 229.2 4.9 49 230.2 1.7 17 231.2 10.2 102 232.2 4.2 42 233.2 5.6 56 234.2 3.4 34 235.2 1.5 15 236.2 0.6 6 237.1 0.5 5 239.2 0.6 6 240.1 0.3 3 241.2 2.0 20 242.2 1.0 10 243.2 1.8 18 244.2 0.8 8 245.2 2.3 23 246.2 3.6 36 247.2 3.0 30 248.2 1.1 11 249.2 7.7 77 250.2 3.1 31 251.2 1.0 10 252.2 0.4 4 253.2 3.0 30 254.2 1.9 19 255.2 100.0 999 256.2 27.4 274 257.2 4.4 44 258.2 0.9 9 259.2 2.3 23 260.2 2.4 24 261.2 1.7 17 262.2 2.3 23 263.2 2.7 27 264.2 1.1 11 265.2 0.7 7 266.2 0.3 3 267.2 0.5 5 269.2 0.7 7 270.2 1.2 12 271.2 9.5 95 272.2 15.0 150 273.2 98.3 982 274.2 30.9 309 275.2 5.0 50 276.2 1.3 13 277.2 0.8 8 278.2 0.4 4 279.2 0.4 4 281.2 0.6 6 283.2 3.1 31 284.2 0.9 9 285.2 0.7 7 286.2 0.3 3 287.2 0.8 8 288.2 0.6 6 289.2 0.7 7 290.2 0.4 4 291.2 4.6 46 292.2 1.1 11 293.2 0.3 3 295.2 0.5 5 297.2 1.3 13 298.2 0.4 4 299.2 0.9 9 300.2 0.5 5 301.2 2.4 24 302.2 1.0 10 303.2 0.8 8 304.2 0.4 4 305.2 0.6 6 306.2 0.3 3 309.2 0.3 3 311.2 0.3 3 313.2 0.8 8 314.3 0.7 7 315.2 1.4 14 316.3 1.4 14 317.2 0.9 9 318.2 0.7 7 319.2 0.6 6 321.2 0.4 4 323.2 0.8 8 327.2 0.6 6 328.2 0.7 7 329.2 1.3 13 330.2 0.8 8 331.2 0.7 7 332.2 0.4 4 333.3 0.5 5 334.2 0.4 4 337.2 0.4 4 338.2 0.4 4 339.3 1.0 10 340.3 0.3 3 341.3 1.6 16 342.3 0.5 5 343.2 0.6 6 344.3 0.5 5 345.2 1.0 10 346.3 0.6 6 354.2 0.4 4 355.2 4.4 44 356.2 2.5 25 357.2 11.2 112 358.2 3.2 32 359.2 2.8 28 360.3 1.0 10 369.3 0.4 4 370.3 6.0 60 371.3 2.2 22 372.3 0.8 8 373.3 7.4 74 374.3 2.2 22 375.3 1.0 10 386.3 1.6 16 387.3 0.7 7 388.3 23.0 230 389.3 6.7 67 390.3 1.2 12 391.3 0.5 5 404.2 0.6 6 //