MassBank Record: NU000075



 3beta,4beta,7alpha,12alpha-Tetrahydroxy-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: NU000075
RECORD_TITLE: 3beta,4beta,7alpha,12alpha-Tetrahydroxy-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., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. XV. Synthesis of 4 beta-hydroxylated bile acids; unique bile acids in human fetal bile [PMID: 2632079]. Chem Pharm Bull. 37: 3323-3329. doi:10.1248/cpb.37.3323
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,4beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O6 CH$EXACT_MASS: 438.29814 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])C(O)C(O)CC2)[H] CH$IUPAC: InChI=1S/C25H42O6/c1-13(5-8-21(29)31-4)14-6-7-15-22-16(12-20(28)25(14,15)3)24(2)10-9-18(26)23(30)17(24)11-19(22)27/h13-20,22-23,26-28,30H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,22+,23-,24-,25-/m1/s1 CH$LINK: LIPIDBANK BBA0117 CH$LINK: INCHIKEY SIAXNMMFZGXYTK-HRCKCGQDSA-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$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 220-240 C
MS$FOCUSED_ION: BASE_PEAK 287.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-052r-6962100000-760cb9156117417691f7 PK$NUM_PEAK: 273 PK$PEAK: m/z int. rel.int. 51.0 26 26 53.0 73 73 54.0 11 11 55.0 549 549 56.0 47 47 57.0 145 145 59.0 111 111 65.0 64 64 66.0 19 19 67.0 242 242 68.0 49 49 69.0 191 191 70.0 29 29 71.0 74 74 73.0 121 121 74.0 99 99 77.0 117 117 78.0 33 33 79.0 233 233 80.0 59 59 81.0 454 454 82.0 70 70 83.0 176 176 84.0 75 75 85.0 75 75 87.0 38 38 89.0 3 3 91.0 462 462 92.0 80 80 93.0 296 296 94.0 85 85 95.0 294 294 96.0 48 48 97.0 99 99 98.0 21 21 99.0 49 49 103.0 22 22 104.0 25 25 105.0 272 272 106.0 113 113 107.0 268 268 108.0 70 70 109.0 318 318 110.0 69 69 111.0 99 99 112.0 21 21 113.0 22 22 115.0 107 107 116.0 26 26 117.0 96 96 118.0 78 78 119.0 220 220 120.0 78 78 121.0 188 188 122.0 58 58 123.0 100 100 124.0 32 32 125.0 48 48 126.0 64 64 127.0 618 618 128.0 77 77 129.0 63 63 130.0 66 66 131.0 152 152 132.0 114 114 133.0 188 188 134.0 67 67 135.0 115 115 136.0 33 33 137.0 58 58 138.0 16 16 139.0 22 22 141.0 56 56 142.0 29 29 143.0 118 118 144.0 71 71 145.0 198 198 146.0 77 77 147.0 144 144 148.0 40 40 149.0 64 64 150.0 21 21 151.0 27 27 152.0 14 14 153.0 29 29 154.0 48 48 155.0 51 51 156.0 30 30 157.0 110 110 158.0 49 49 159.0 172 172 160.0 58 58 161.0 140 140 162.0 36 36 163.0 55 55 164.0 21 21 165.0 23 23 167.0 18 18 168.0 16 16 169.0 59 59 170.0 25 25 171.0 88 88 172.0 41 41 173.0 93 93 174.0 64 64 175.0 69 69 176.0 19 19 177.0 41 41 178.0 15 15 179.0 18 18 181.0 23 23 182.0 14 14 183.0 47 47 184.0 21 21 185.0 69 69 186.0 25 25 187.0 66 66 188.0 18 18 189.0 33 33 190.0 14 14 191.0 18 18 192.0 8 8 193.0 22 22 194.0 18 18 195.0 56 56 196.0 21 21 197.0 55 55 198.0 21 21 199.0 88 88 200.0 26 26 201.0 44 44 202.0 16 16 203.0 23 23 204.0 3 3 205.0 15 15 207.0 33 33 208.0 32 32 209.0 75 75 210.0 23 23 211.0 54 54 212.0 21 21 213.0 59 59 214.0 19 19 215.0 48 48 216.0 18 18 217.0 29 29 218.0 8 8 219.0 16 16 221.0 19 19 222.0 11 11 223.0 26 26 224.0 25 25 225.0 47 47 226.0 16 16 227.0 80 80 228.0 26 26 229.0 48 48 230.0 22 22 231.0 33 33 232.0 15 15 233.0 33 33 234.0 19 19 235.0 26 26 236.0 19 19 237.0 21 21 239.0 26 26 240.0 12 12 241.0 43 43 242.0 133 133 243.0 55 55 244.0 16 16 245.0 62 62 246.0 19 19 247.0 32 32 248.0 36 36 249.0 37 37 250.0 12 12 251.0 85 85 252.0 25 25 253.0 23 23 254.0 12 12 255.0 19 19 257.0 32 32 258.0 32 32 259.0 32 32 260.0 542 542 261.0 240 240 262.0 47 47 263.0 45 45 264.0 14 14 265.0 19 19 266.0 12 12 267.0 32 32 268.0 12 12 269.0 436 436 270.0 95 95 271.0 36 36 272.0 12 12 273.0 23 23 274.0 34 34 275.0 24 24 276.0 36 36 277.0 29 29 278.0 11 11 279.0 18 18 281.0 23 23 283.0 21 21 285.0 204 204 286.0 60 60 287.0 999 999 288.0 222 222 289.0 43 43 290.0 12 12 297.0 19 19 301.0 14 14 302.0 7 7 303.0 53 53 304.0 18 18 305.0 29 29 311.0 19 19 312.0 8 8 313.0 30 30 314.0 25 25 315.0 54 54 316.0 23 23 317.0 10 10 319.0 11 11 327.0 16 16 328.0 15 15 329.0 19 19 337.0 18 18 341.0 16 16 343.0 58 58 344.0 22 22 345.0 27 27 346.0 11 11 351.0 25 25 352.0 15 15 353.0 38 38 354.0 18 18 355.0 21 21 356.0 14 14 357.0 7 7 366.0 12 12 367.0 10 10 368.0 10 10 369.0 67 67 370.0 32 32 371.0 49 49 372.0 32 32 373.0 27 27 374.0 16 16 384.0 233 233 385.0 81 81 386.0 26 26 387.0 376 376 388.0 108 108 389.0 51 51 390.0 18 18 391.0 11 11 400.0 69 69 401.0 27 27 402.0 649 649 403.0 183 183 404.0 38 38 405.0 11 11 418.0 21 21 419.0 7 7 420.0 298 298 421.0 84 84 422.0 14 14 434.0 4 4 436.0 6 6 //