MassBank Record: NU000064



 3beta,6alpha,7alpha-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: NU000064
RECORD_TITLE: 3beta,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.12.03, 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., Momose, T., Tamura, T., Matsumoto, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. 14. Hyocholic and muricholic acid stereoisomers. J Lipid Res. 30: 1267-1279. PMID:2769078
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,21+,22-,23+,24-,25-/m1/s1 CH$LINK: LIPIDBANK BBA0068 CH$LINK: INCHIKEY ZODJZVRYUQWYON-MJCINFFDSA-N
AC$INSTRUMENT: JEOL JMS-01SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 75 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
MS$FOCUSED_ION: BASE_PEAK 47.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05mn-8952000000-b074f01c105228ff96be PK$NUM_PEAK: 340 PK$PEAK: m/z int. rel.int. 51.0 88 88 52.0 37 37 53.0 168 168 54.0 70 70 55.0 999 999 56.0 232 232 57.0 645 645 58.0 172 172 59.0 361 361 60.0 93 93 61.0 24 24 63.0 52 52 65.0 156 156 66.0 59 59 67.0 447 447 68.0 180 180 69.0 467 467 70.0 212 212 71.0 294 294 72.0 46 46 73.0 250 250 74.0 153 153 75.0 146 146 76.0 72 72 77.0 287 287 78.0 82 82 79.0 413 413 80.0 90 90 81.0 638 638 82.0 181 181 83.0 387 387 84.0 114 114 85.0 165 165 86.0 35 35 87.0 105 105 88.0 32 32 89.0 84 84 90.0 8 8 91.0 912 912 92.0 180 180 93.0 474 474 94.0 236 236 95.0 663 663 96.0 154 154 97.0 212 212 98.0 90 90 99.0 98 98 100.0 31 31 101.0 156 156 102.0 37 37 103.0 53 53 104.0 85 85 105.0 363 363 106.0 174 174 107.0 395 395 108.0 233 233 109.0 337 337 110.0 136 136 111.0 136 136 112.0 107 107 113.0 128 128 114.0 29 29 115.0 149 149 116.0 43 43 117.0 104 104 118.0 88 88 119.0 290 290 120.0 134 134 121.0 294 294 122.0 153 153 123.0 252 252 124.0 133 133 125.0 146 146 126.0 46 46 127.0 52 52 128.0 63 63 129.0 99 99 130.0 38 38 131.0 180 180 132.0 210 210 133.0 270 270 134.0 122 122 135.0 255 255 136.0 140 140 137.0 221 221 138.0 104 104 139.0 90 90 140.0 32 32 141.0 107 107 142.0 56 56 143.0 102 102 144.0 56 56 145.0 180 180 146.0 87 87 147.0 204 204 148.0 93 93 149.0 993 993 150.0 151 151 151.0 105 105 152.0 49 49 153.0 50 50 154.0 81 81 155.0 105 105 156.0 47 47 157.0 95 95 158.0 64 64 159.0 180 180 160.0 61 61 161.0 171 171 162.0 140 140 163.0 139 139 164.0 43 43 165.0 66 66 166.0 31 31 167.0 206 206 168.0 113 113 169.0 96 96 170.0 35 35 171.0 88 88 172.0 61 61 173.0 140 140 174.0 85 85 175.0 146 146 176.0 93 93 177.0 87 87 178.0 215 215 179.0 72 72 180.0 64 64 181.0 46 46 182.0 24 24 183.0 47 47 184.0 27 27 185.0 70 70 186.0 52 52 187.0 110 110 188.0 37 37 189.0 75 75 190.0 38 38 191.0 95 95 192.0 67 67 193.0 52 52 194.0 82 82 195.0 72 72 196.0 53 53 197.0 72 72 198.0 40 40 199.0 116 116 200.0 43 43 201.0 92 92 202.0 43 43 203.0 55 55 204.0 35 35 205.0 73 73 206.0 37 37 207.0 47 47 208.0 53 53 209.0 49 49 210.0 72 72 211.0 136 136 212.0 52 52 213.0 85 85 214.0 35 35 215.0 113 113 216.0 55 55 217.0 108 108 218.0 41 41 219.0 67 67 220.0 40 40 221.0 50 50 222.0 24 24 223.0 67 67 224.0 21 21 225.0 37 37 226.0 41 41 227.0 53 53 228.0 31 31 229.0 180 180 230.0 79 79 231.0 110 110 232.0 66 66 233.0 255 255 234.0 75 75 235.0 32 32 236.0 18 18 237.0 18 18 238.0 18 18 239.0 49 49 240.0 66 66 241.0 37 37 242.0 29 29 243.0 72 72 244.0 177 177 245.0 140 140 246.0 59 59 247.0 229 229 248.0 119 119 249.0 88 88 250.0 64 64 251.0 38 38 252.0 21 21 253.0 75 75 254.0 26 26 255.0 52 52 256.0 27 27 257.0 75 75 258.0 55 55 259.0 35 35 260.0 32 32 261.0 93 93 262.0 122 122 263.0 92 92 264.0 49 49 265.0 84 84 266.0 34 34 267.0 26 26 268.0 47 47 269.0 69 69 270.0 47 47 271.0 422 422 272.0 110 110 273.0 56 56 274.0 52 52 275.0 44 44 276.0 35 35 277.0 35 35 278.0 53 53 279.0 151 151 280.0 200 200 281.0 72 72 282.0 27 27 283.0 26 26 284.0 17 17 285.0 27 27 286.0 21 21 287.0 56 56 288.0 46 46 289.0 342 342 290.0 85 85 291.0 26 26 292.0 56 56 293.0 26 26 294.0 24 24 295.0 23 23 296.0 15 15 297.0 15 15 298.0 43 43 299.0 40 40 300.0 27 27 301.0 26 26 302.0 37 37 303.0 41 41 304.0 41 41 305.0 52 52 306.0 18 18 307.0 12 12 308.0 14 14 309.0 3 3 310.0 29 29 311.0 23 23 312.0 15 15 313.0 107 107 314.0 58 58 315.0 56 56 316.0 40 40 317.0 24 24 318.0 21 21 319.0 15 15 321.0 14 14 322.0 3 3 325.0 9 9 326.0 11 11 327.0 27 27 328.0 105 105 329.0 64 64 330.0 35 35 331.0 166 166 332.0 52 52 333.0 104 104 334.0 24 24 335.0 20 20 336.0 9 9 337.0 24 24 338.0 23 23 339.0 26 26 340.0 21 21 341.0 18 18 342.0 18 18 343.0 32 32 344.0 29 29 345.0 12 12 346.0 47 47 347.0 32 32 348.0 17 17 349.0 12 12 352.0 3 3 353.0 69 69 354.0 49 49 355.0 81 81 356.0 47 47 357.0 47 47 358.0 27 27 359.0 9 9 360.0 11 11 361.0 6 6 364.0 24 24 365.0 17 17 368.0 84 84 369.0 41 41 370.0 8 8 371.0 107 107 372.0 40 40 373.0 23 23 374.0 56 56 375.0 34 34 376.0 18 18 384.0 32 32 385.0 15 15 386.0 566 566 387.0 67 67 388.0 127 127 389.0 18 18 390.0 41 41 391.0 5 5 400.0 5 5 402.0 63 63 403.0 31 31 404.0 339 339 405.0 108 108 406.0 23 23 407.0 5 5 418.0 20 20 419.0 5 5 420.0 52 52 421.0 9 9 422.0 69 69 423.0 17 17 428.0 3 3 430.0 6 6 432.0 3 3 446.0 13 13 //