MassBank Record: NU000050



 3alpha,7beta,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: NU000050
RECORD_TITLE: 3alpha,7beta,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$NAME: 3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$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$LINK: CHEMSPIDER 10295400 CH$LINK: LIPIDBANK BBA0089 CH$LINK: NIKKAJI J1.252.243F CH$LINK: INCHIKEY DLYVTEULDNMQAR-MEAQBNKYSA-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-4982000000-557ae38517f371276e2a PK$NUM_PEAK: 318 PK$PEAK: m/z int. rel.int. 51.0 0.4 4 53.0 3.4 34 54.1 1.0 10 55.1 27.4 274 56.1 2.4 24 57.1 6.0 60 58.1 3.1 31 59.0 4.5 45 60.1 0.7 7 61.1 0.3 3 65.1 1.5 15 66.1 0.9 9 67.1 17.2 172 68.1 4.1 41 69.1 11.6 116 70.1 2.1 21 71.1 4.0 40 72.1 0.6 6 73.1 6.7 67 74.1 5.6 56 75.1 0.5 5 77.1 4.9 49 78.1 1.3 13 79.1 15.7 157 80.1 4.2 42 81.1 31.1 311 82.1 5.0 50 83.1 13.3 133 84.1 4.3 43 85.1 3.9 39 86.1 0.5 5 87.1 2.0 20 88.1 0.7 7 89.0 0.3 3 91.1 13.6 136 92.1 3.7 37 93.1 25.6 256 94.1 12.0 120 95.1 27.7 277 96.1 4.3 43 97.1 6.4 64 98.1 1.7 17 99.1 3.2 32 100.1 0.7 7 101.1 1.2 12 102.1 0.4 4 103.0 1.1 11 104.1 1.1 11 105.1 21.7 217 106.1 7.3 73 107.1 22.7 227 108.1 8.4 84 109.1 22.8 228 110.1 4.9 49 111.1 5.2 52 112.1 1.7 17 113.1 1.3 13 114.1 0.7 7 115.1 13.8 138 116.1 6.0 60 117.1 5.2 52 118.1 4.0 40 119.1 16.1 161 120.1 6.8 68 121.1 19.2 192 122.1 7.1 71 123.1 9.2 92 124.1 2.8 28 125.1 3.1 31 126.1 1.1 11 127.1 1.1 11 128.1 1.5 15 129.1 3.7 37 130.1 1.9 19 131.1 10.5 105 132.1 4.1 41 133.1 16.0 160 134.1 5.3 53 135.1 12.4 124 136.1 4.1 41 137.1 5.1 51 138.1 1.6 16 139.1 2.3 23 140.1 0.7 7 141.1 3.5 35 142.1 1.7 17 143.1 8.3 83 144.1 3.7 37 145.1 16.7 167 146.1 5.1 51 147.1 16.8 168 148.1 4.6 46 149.1 8.7 87 150.1 2.5 25 151.1 3.0 30 152.1 1.1 11 153.1 2.0 20 154.1 17.0 170 155.1 5.4 54 156.1 2.0 20 157.1 12.3 123 158.1 4.0 40 159.1 14.8 148 160.1 4.4 44 161.1 10.2 102 162.1 4.8 48 163.1 8.7 87 164.1 3.6 36 165.1 3.7 37 166.1 0.9 9 167.1 1.2 12 168.1 7.0 70 169.1 3.9 39 170.1 1.5 15 171.1 8.3 83 172.1 2.9 29 173.1 8.1 81 174.1 3.0 30 175.1 9.3 93 176.1 2.6 26 177.1 3.9 39 178.1 1.6 16 179.1 1.6 16 180.1 0.8 8 181.1 1.9 19 182.1 0.8 8 183.1 3.4 34 184.1 1.4 14 185.1 6.8 68 186.1 3.5 35 187.1 6.7 67 188.1 2.7 27 189.1 4.8 48 190.1 1.6 16 191.1 2.4 24 192.1 0.8 8 193.1 1.6 16 194.1 4.2 42 195.1 10.5 105 196.1 3.2 32 197.1 5.4 54 198.1 2.8 28 199.1 9.2 92 200.1 3.4 34 201.1 9.0 90 202.1 2.5 25 203.1 3.5 35 204.1 2.5 25 205.1 1.8 18 206.1 1.7 17 207.1 3.5 35 208.1 7.0 70 209.1 3.4 34 210.1 0.9 9 211.1 5.5 55 212.1 2.1 21 213.1 6.9 69 214.1 7.7 77 215.1 7.1 71 216.1 2.7 27 217.1 3.9 39 218.2 2.5 25 219.1 2.2 22 220.1 1.4 14 221.1 1.7 17 222.1 0.8 8 223.1 1.1 11 224.2 0.6 6 225.2 3.4 34 226.2 3.7 37 227.2 6.9 69 228.2 2.4 24 229.2 7.2 72 230.1 2.6 26 231.2 3.7 37 232.2 8.1 81 233.2 2.9 29 234.2 1.0 10 235.1 1.0 10 236.1 0.4 4 237.1 1.5 15 238.2 0.7 7 239.2 2.8 28 240.2 1.7 17 241.2 3.9 39 242.2 1.4 14 243.2 4.3 43 244.2 4.1 41 245.2 4.4 44 246.2 2.0 20 247.2 3.1 31 248.2 1.3 13 249.2 2.4 24 250.2 0.9 9 251.2 2.4 24 252.2 2.5 25 253.2 54.7 546 254.2 13.1 131 255.2 3.4 34 256.2 1.0 10 257.2 1.9 19 258.2 2.0 20 259.2 1.7 17 260.2 1.5 15 261.2 2.2 22 262.2 2.0 20 263.1 1.9 19 264.2 1.1 11 265.2 2.8 28 266.2 1.9 19 267.2 1.2 12 268.2 0.6 6 269.2 6.7 67 270.2 3.7 37 271.2 100.0 999 272.2 23.3 233 273.2 4.2 42 274.2 1.4 14 275.2 1.1 11 276.2 1.8 18 277.2 1.1 11 278.2 0.6 6 279.2 0.9 9 280.1 0.4 4 281.2 4.9 49 282.2 1.4 14 283.2 1.0 10 284.2 0.4 4 285.2 1.2 12 286.2 1.3 13 287.2 5.0 50 288.2 7.9 79 289.2 55.3 552 290.2 12.9 129 291.2 2.1 21 292.2 0.8 8 293.2 0.8 8 294.2 0.5 5 295.2 1.4 14 296.2 0.5 5 297.2 1.2 12 298.2 0.5 5 299.2 5.0 50 300.2 1.8 18 301.2 1.0 10 302.2 0.6 6 303.2 0.9 9 304.2 0.5 5 305.2 0.4 4 307.2 1.0 10 308.2 0.4 4 309.2 0.5 5 310.2 0.4 4 311.2 0.9 9 312.2 0.8 8 313.2 2.3 23 314.2 2.0 20 315.2 1.3 13 316.2 0.7 7 317.2 0.9 9 318.2 0.4 4 319.2 0.5 5 321.2 1.3 13 322.2 0.4 4 323.2 0.4 4 325.2 1.2 12 326.2 0.9 9 327.2 1.7 17 328.2 0.8 8 329.2 0.7 7 330.2 0.5 5 331.2 1.3 13 332.2 0.7 7 333.2 0.3 3 335.2 0.5 5 336.2 0.6 6 337.2 1.7 17 338.2 0.5 5 339.2 1.6 16 340.2 0.6 6 341.2 0.7 7 342.2 0.7 7 343.2 1.3 13 344.2 0.8 8 345.2 0.6 6 351.2 0.3 3 353.2 4.0 40 354.2 2.0 20 355.2 9.0 90 356.2 2.7 27 357.2 8.0 80 358.2 2.7 27 359.2 0.7 7 360.2 1.4 14 361.2 0.4 4 362.2 0.3 3 367.2 0.5 5 368.2 8.2 82 369.2 3.0 30 370.3 1.1 11 371.2 4.5 45 372.3 2.1 21 373.3 3.2 32 374.2 1.0 10 375.3 0.7 7 384.3 1.7 17 385.3 0.9 9 386.3 27.4 274 387.3 8.1 81 388.3 1.6 16 389.3 1.0 10 390.3 0.3 3 400.2 0.5 5 402.2 0.9 9 403.2 0.4 4 404.2 4.8 48 405.2 1.5 15 406.3 0.3 3 //