MassBank Record: NU000052



 3beta,7beta,12alpha-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: NU000052
RECORD_TITLE: 3beta,7beta,12alpha-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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$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$LINK: CHEMSPIDER 10295402 CH$LINK: LIPIDBANK BBA0090 CH$LINK: NIKKAJI J424.706J CH$LINK: INCHIKEY DLYVTEULDNMQAR-JNCYXBDVSA-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: splash10-00dr-4981000000-fc26b656f2f46fa446ef PK$NUM_PEAK: 317 PK$PEAK: m/z int. rel.int. 51.0 0.4 4 53.0 2.8 28 54.0 1.0 10 55.1 22.6 226 56.1 2.2 22 57.1 5.3 53 58.1 3.5 35 59.0 3.7 37 60.1 0.8 8 61.1 0.6 6 65.1 1.3 13 66.1 0.8 8 67.1 14.2 142 68.1 3.6 36 69.1 10.1 101 70.1 1.9 19 71.1 3.6 36 72.1 0.6 6 73.1 5.7 57 74.1 4.0 40 75.1 0.4 4 77.1 4.2 42 78.1 1.2 12 79.1 13.9 139 80.1 3.6 36 81.1 25.4 254 82.1 4.4 44 83.1 10.9 109 84.1 3.9 39 85.1 3.6 36 86.1 0.5 5 87.1 1.9 19 88.1 0.6 6 89.1 0.3 3 91.1 12.0 120 92.1 3.0 30 93.1 22.5 225 94.1 9.5 95 95.1 21.6 216 96.1 3.8 38 97.1 6.1 61 98.1 1.7 17 99.1 3.2 32 100.1 0.7 7 101.0 0.9 9 102.1 0.3 3 103.0 1.0 10 104.0 0.9 9 105.1 17.3 173 106.1 6.9 69 107.1 22.2 222 108.1 8.5 85 109.1 22.3 223 110.1 5.1 51 111.1 5.6 56 112.1 1.6 16 113.1 1.3 13 114.1 0.7 7 115.1 8.9 89 116.1 2.9 29 117.1 4.5 45 118.1 3.5 35 119.1 14.4 144 120.1 5.9 59 121.1 18.6 186 122.1 7.2 72 123.1 8.7 87 124.1 3.3 33 125.1 3.1 31 126.1 1.2 12 126.6 0.4 4 127.1 1.2 12 128.1 1.4 14 129.1 3.1 31 130.1 1.7 17 131.1 9.6 96 132.1 4.0 40 133.1 14.8 148 133.6 0.3 3 134.1 5.6 56 135.1 11.0 110 136.1 3.7 37 137.1 5.2 52 138.1 2.0 20 139.1 2.0 20 140.1 0.8 8 141.1 3.8 38 142.1 1.6 16 143.1 8.8 88 144.1 3.7 37 145.1 20.3 203 146.1 5.7 57 147.1 17.7 177 148.1 4.2 42 149.1 7.5 75 150.1 2.5 25 151.1 3.4 34 152.1 1.1 11 153.1 1.3 13 154.1 24.0 240 155.1 6.0 60 156.1 2.0 20 157.1 9.1 91 158.1 3.1 31 159.1 14.5 145 160.1 3.8 38 161.1 8.8 88 162.1 2.6 26 163.1 8.5 85 164.1 3.1 31 165.1 2.5 25 166.1 0.8 8 167.1 1.4 14 168.1 1.7 17 169.1 2.7 27 170.1 1.2 12 171.1 7.3 73 172.1 2.3 23 173.1 7.2 72 174.1 2.3 23 175.1 7.8 78 176.1 2.4 24 177.1 4.0 40 178.1 1.4 14 179.1 1.8 18 180.1 1.2 12 181.1 3.3 33 182.1 0.9 9 183.1 2.9 29 184.1 1.1 11 185.1 5.2 52 186.1 1.8 18 187.1 5.9 59 188.1 2.0 20 189.1 3.8 38 190.1 1.1 11 191.1 1.9 19 192.1 1.0 10 193.1 1.7 17 194.1 2.6 26 195.1 5.9 59 196.1 2.2 22 197.1 4.6 46 198.1 1.5 15 199.1 5.4 54 200.1 1.7 17 201.1 6.3 63 202.1 1.6 16 203.1 2.5 25 204.1 1.1 11 205.1 4.4 44 206.1 1.8 18 207.1 4.6 46 208.1 13.2 132 209.1 4.3 43 210.1 1.1 11 211.1 5.5 55 212.1 1.7 17 213.1 5.3 53 214.1 2.4 24 215.1 4.3 43 216.1 1.5 15 217.1 3.0 30 218.1 1.4 14 219.2 2.5 25 220.1 1.3 13 221.1 2.2 22 222.1 0.8 8 223.1 1.2 12 224.2 0.6 6 225.2 2.4 24 226.2 1.7 17 227.1 4.2 42 228.2 1.7 17 229.1 5.4 54 230.2 1.9 19 231.2 3.2 32 232.2 9.3 93 233.2 3.4 34 234.2 1.1 11 235.2 1.1 11 236.2 0.6 6 237.2 1.0 10 238.2 0.7 7 239.2 1.5 15 240.2 0.9 9 241.2 1.9 19 242.1 1.0 10 243.2 2.6 26 244.2 2.5 25 245.2 3.2 32 246.2 1.5 15 247.2 3.6 36 248.2 1.8 18 249.2 4.1 41 250.2 1.5 15 251.2 2.2 22 252.2 1.4 14 253.2 29.8 298 254.2 6.8 68 255.2 2.4 24 256.2 0.9 9 257.2 2.9 29 258.2 2.7 27 259.2 1.9 19 260.2 1.8 18 261.2 4.7 47 262.2 2.1 21 263.2 1.7 17 264.2 0.8 8 265.2 3.2 32 266.2 1.4 14 267.2 1.0 10 268.2 0.5 5 269.2 8.2 82 270.2 4.0 40 271.2 100.0 999 272.2 22.7 227 273.2 3.9 39 274.2 1.9 19 275.2 1.2 12 276.2 0.8 8 277.2 0.9 9 278.2 0.5 5 279.2 0.8 8 280.2 0.4 4 281.2 1.8 18 282.2 0.7 7 283.2 1.0 10 284.2 0.5 5 285.2 1.3 13 286.2 1.3 13 287.2 7.9 79 288.2 6.9 69 289.2 67.0 669 290.2 14.8 148 291.2 2.2 22 292.2 0.9 9 293.2 0.8 8 294.2 0.4 4 295.2 1.3 13 296.2 0.5 5 297.2 0.9 9 298.2 0.5 5 299.2 3.5 35 300.2 1.7 17 301.2 0.9 9 302.2 0.5 5 303.2 0.8 8 304.2 0.3 3 305.2 0.4 4 307.2 0.6 6 308.2 0.3 3 309.2 0.4 4 311.2 0.9 9 312.2 0.8 8 313.2 2.2 22 314.2 1.7 17 315.2 1.1 11 316.2 1.5 15 317.2 1.3 13 318.2 0.5 5 319.2 0.4 4 321.1 0.9 9 322.2 0.3 3 323.2 0.4 4 325.2 0.8 8 326.2 0.6 6 327.2 1.2 12 328.2 0.9 9 329.2 0.9 9 330.2 0.6 6 331.2 1.2 12 332.2 0.7 7 333.2 0.3 3 335.2 0.5 5 336.2 0.3 3 337.2 1.3 13 338.2 0.4 4 339.2 1.1 11 340.2 0.4 4 341.2 0.7 7 342.2 0.5 5 343.2 1.2 12 344.3 0.6 6 345.2 0.6 6 351.2 0.3 3 353.2 3.0 30 354.2 1.5 15 355.2 5.4 54 356.2 1.6 16 357.3 2.9 29 358.2 1.1 11 359.2 0.5 5 360.2 0.4 4 367.2 0.4 4 368.2 3.4 34 369.2 1.4 14 370.3 0.8 8 371.2 3.7 37 372.2 1.8 18 373.2 2.9 29 374.3 0.9 9 375.2 0.8 8 384.3 1.6 16 385.3 0.8 8 386.3 24.5 245 387.3 7.3 73 388.3 1.5 15 389.2 1.0 10 390.3 0.4 4 400.2 0.5 5 402.2 1.0 10 403.2 0.4 4 404.2 3.8 38 405.2 1.2 12 420.3 0.6 6 //