MassBank Record: NU000049



 3beta,7alpha,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: NU000049
RECORD_TITLE: 3beta,7alpha,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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$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$LINK: CHEMSPIDER 10295399 CH$LINK: LIPIDBANK BBA0086 CH$LINK: NIKKAJI J1.252.242H CH$LINK: INCHIKEY DLYVTEULDNMQAR-RMPHWFMRSA-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-4983000000-dfa4f3f85f9ba1916787 PK$NUM_PEAK: 320 PK$PEAK: m/z int. rel.int. 51.0 0.3 3 53.0 3.1 31 54.1 0.9 9 55.1 25.5 255 56.1 2.1 21 57.1 5.2 52 58.1 2.2 22 59.0 4.2 42 60.1 0.5 5 65.1 1.4 14 66.1 0.8 8 67.1 15.5 155 68.1 3.3 33 69.1 10.5 105 70.1 1.7 17 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 4.8 48 78.1 1.3 13 79.1 15.3 153 80.1 3.6 36 81.1 26.8 268 82.1 4.0 40 83.1 11.8 118 84.1 3.6 36 85.1 3.7 37 86.1 0.6 6 87.0 1.9 19 88.0 0.5 5 91.0 14.1 141 92.1 3.3 33 93.1 23.3 233 94.1 9.3 93 95.1 21.8 218 96.1 3.4 34 97.1 6.0 60 98.1 1.6 16 99.1 3.5 35 100.1 0.7 7 101.1 1.0 10 103.0 1.0 10 104.1 1.0 10 105.1 19.0 190 106.1 6.1 61 107.1 25.4 254 108.1 8.1 81 109.1 17.9 179 110.1 4.5 45 111.1 5.5 55 112.1 1.7 17 113.1 1.4 14 114.1 0.7 7 115.1 8.0 80 116.1 1.7 17 117.1 5.1 51 118.1 4.9 49 119.1 17.1 171 119.6 0.3 3 120.1 6.7 67 121.1 18.6 186 122.1 6.4 64 123.1 8.5 85 124.1 3.5 35 125.1 3.3 33 126.1 1.4 14 126.6 0.5 5 127.1 1.3 13 128.1 1.7 17 129.1 3.7 37 130.1 2.0 20 131.1 11.6 116 132.1 4.7 47 133.1 14.4 144 133.6 0.4 4 134.1 4.9 49 135.1 10.5 105 136.1 3.5 35 137.1 5.5 55 138.1 2.0 20 139.1 2.0 20 140.1 0.8 8 141.1 5.7 57 142.1 2.1 21 143.1 13.5 135 144.1 4.8 48 145.1 27.4 274 146.1 6.6 66 147.1 18.7 187 147.6 0.3 3 148.1 4.0 40 149.1 5.8 58 150.1 2.0 20 151.1 2.2 22 152.1 0.9 9 153.1 1.2 12 154.1 10.3 103 155.1 5.1 51 156.1 2.1 21 157.1 9.2 92 158.1 3.6 36 159.1 15.9 159 160.1 4.2 42 161.1 9.2 92 162.1 2.4 24 163.1 6.1 61 164.1 2.2 22 165.1 2.0 20 166.1 0.6 6 167.1 1.3 13 168.1 1.4 14 169.1 3.9 39 170.1 1.8 18 171.1 9.0 90 172.1 4.2 42 173.1 10.2 102 174.1 3.3 33 175.1 5.7 57 176.1 1.6 16 177.1 3.3 33 178.1 1.1 11 179.1 1.4 14 180.1 0.9 9 181.1 1.7 17 182.1 0.7 7 183.1 3.8 38 184.1 1.7 17 185.1 6.9 69 186.1 2.5 25 187.1 7.7 77 188.1 1.9 19 189.1 3.2 32 190.1 1.0 10 191.1 1.7 17 192.1 0.7 7 193.1 1.6 16 194.1 1.6 16 195.1 4.2 42 196.1 1.4 14 197.1 5.4 54 198.1 2.0 20 199.1 8.1 81 200.1 2.4 24 201.1 7.7 77 202.1 1.8 18 203.1 2.4 24 204.1 0.8 8 205.1 1.5 15 206.1 0.8 8 207.1 4.2 42 208.1 2.9 29 209.1 3.7 37 210.1 1.2 12 211.1 11.1 111 212.1 3.0 30 213.1 6.5 65 214.1 2.3 23 215.1 5.6 56 216.1 1.9 19 217.1 3.9 39 218.2 1.6 16 219.1 3.4 34 220.2 1.0 10 221.1 1.8 18 222.1 0.7 7 223.1 1.4 14 224.1 0.7 7 225.2 3.0 30 226.2 5.7 57 227.2 7.3 73 228.2 2.4 24 229.2 10.4 104 230.2 2.8 28 231.2 3.6 36 232.2 4.1 41 233.2 3.5 35 234.2 1.1 11 235.1 1.4 14 236.2 0.7 7 237.1 1.3 13 238.1 1.0 10 239.1 1.6 16 240.2 1.0 10 241.1 1.5 15 242.1 1.2 12 243.2 2.6 26 244.2 9.3 93 245.2 5.9 59 246.2 2.2 22 247.2 8.3 83 248.2 2.8 28 249.2 3.4 34 250.2 1.2 12 251.2 2.2 22 252.2 1.4 14 253.2 37.6 376 254.2 8.5 85 255.2 2.8 28 256.2 0.9 9 257.2 1.7 17 258.2 1.7 17 259.2 2.6 26 260.2 8.6 86 261.2 40.3 403 262.2 10.2 102 263.2 3.4 34 264.1 1.1 11 265.2 3.9 39 266.2 1.1 11 267.2 1.0 10 268.2 0.5 5 269.2 9.0 90 270.2 3.3 33 271.1 100.0 999 272.2 24.7 247 273.2 4.6 46 274.2 3.5 35 275.2 2.0 20 276.2 0.8 8 277.2 1.1 11 278.1 0.6 6 279.2 1.1 11 280.2 0.5 5 281.2 2.2 22 282.2 0.9 9 283.2 1.0 10 284.2 0.5 5 285.2 1.2 12 286.2 0.7 7 287.2 2.8 28 288.2 1.4 14 289.2 13.7 137 290.2 3.3 33 291.2 0.7 7 292.2 1.2 12 293.2 0.9 9 294.2 0.5 5 295.2 1.7 17 296.2 0.5 5 297.2 1.1 11 298.2 0.6 6 299.2 5.9 59 300.2 2.6 26 301.2 1.3 13 302.2 0.6 6 303.2 1.0 10 304.2 0.4 4 305.2 0.4 4 307.2 0.5 5 308.2 0.3 3 309.2 0.3 3 310.2 0.4 4 311.2 1.3 13 312.2 1.4 14 313.2 3.8 38 314.2 3.9 39 315.2 1.7 17 316.2 2.9 29 317.2 1.1 11 318.2 0.4 4 319.2 0.4 4 321.1 1.7 17 322.2 0.5 5 323.2 0.3 3 325.2 1.2 12 326.2 1.0 10 327.2 2.2 22 328.2 1.3 13 329.2 1.4 14 330.2 0.8 8 331.2 4.1 41 332.2 1.2 12 333.2 0.3 3 335.2 0.4 4 336.2 0.4 4 337.2 1.2 12 338.2 0.4 4 339.2 1.5 15 340.2 0.5 5 341.2 0.8 8 342.2 0.5 5 343.2 2.3 23 344.2 1.1 11 345.2 0.6 6 347.2 0.4 4 351.2 0.3 3 353.2 6.7 67 354.2 2.8 28 355.2 5.8 58 356.2 1.7 17 357.2 7.3 73 358.2 2.2 22 359.3 0.7 7 360.2 0.4 4 367.2 0.5 5 368.2 8.7 87 369.2 3.0 30 370.3 1.0 10 371.2 10.8 108 372.2 3.5 35 373.2 4.5 45 374.3 1.3 13 375.3 4.1 41 376.3 1.2 12 384.3 2.4 24 386.3 78.3 782 387.3 22.6 226 388.3 4.0 40 389.2 1.8 18 390.2 0.5 5 400.2 0.8 8 402.2 1.5 15 403.2 0.5 5 404.2 3.8 38 405.2 1.1 11 420.3 0.9 9 421.2 0.3 3 422.3 0.3 3 //