MassBank Record: NU000074



 3beta,4beta,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: NU000074
RECORD_TITLE: 3beta,4beta,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., 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$NAME: 3beta,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])C(O)C(O)CC2)[H] CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-21(28)30-4)15-6-7-16-22-17(9-11-24(15,16)2)25(3)12-10-19(26)23(29)18(25)13-20(22)27/h14-20,22-23,26-27,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,22+,23-,24-,25-/m1/s1 CH$LINK: LIPIDBANK BBA0061 CH$LINK: INCHIKEY BPLRQLCQZUEYNH-HSPVUHCXSA-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 180-220 C
MS$FOCUSED_ION: BASE_PEAK 405.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-5932100000-5bb4cac55164c3db1f0f PK$NUM_PEAK: 244 PK$PEAK: m/z int. rel.int. 51.0 31 31 53.0 55 55 54.0 15 15 55.0 432 432 56.0 34 34 57.0 108 108 59.0 86 86 65.0 78 78 66.0 15 15 67.0 224 224 68.0 66 66 69.0 158 158 70.0 33 33 71.0 44 44 73.0 100 100 74.0 75 75 77.0 107 107 78.0 33 33 79.0 218 218 80.0 49 49 81.0 357 357 82.0 58 58 83.0 125 125 84.0 33 33 85.0 73 73 87.0 47 47 89.0 18 18 90.0 12 12 91.0 559 559 92.0 93 93 93.0 272 272 94.0 107 107 95.0 299 299 96.0 47 47 97.0 71 71 98.0 16 16 99.0 40 40 103.0 21 21 104.0 26 26 105.0 235 235 106.0 128 128 107.0 268 268 108.0 102 102 109.0 281 281 110.0 74 74 111.0 97 97 112.0 30 30 113.0 21 21 115.0 81 81 116.0 21 21 117.0 88 88 118.0 63 63 119.0 189 189 120.0 91 91 121.0 167 167 122.0 78 78 123.0 92 92 124.0 38 38 125.0 47 47 126.0 51 51 127.0 747 747 128.0 83 83 129.0 46 46 130.0 92 92 131.0 137 137 132.0 155 155 133.0 200 200 134.0 86 86 135.0 181 181 136.0 110 110 137.0 60 60 138.0 30 30 139.0 21 21 140.0 10 10 141.0 59 59 142.0 22 22 143.0 64 64 144.0 62 62 145.0 126 126 146.0 89 89 147.0 141 141 148.0 67 67 149.0 80 80 150.0 29 29 151.0 30 30 152.0 26 26 153.0 56 56 154.0 51 51 155.0 38 38 156.0 21 21 157.0 64 64 158.0 45 45 159.0 143 143 160.0 52 52 161.0 103 103 162.0 44 44 163.0 56 56 164.0 19 19 165.0 18 18 167.0 10 10 169.0 43 43 170.0 15 15 171.0 47 47 172.0 21 21 173.0 73 73 174.0 96 96 175.0 75 75 176.0 27 27 177.0 49 49 178.0 16 16 179.0 14 14 183.0 25 25 184.0 12 12 185.0 43 43 186.0 19 19 187.0 48 48 188.0 21 21 189.0 34 34 190.0 16 16 191.0 15 15 192.0 21 21 193.0 14 14 194.0 11 11 195.0 26 26 196.0 10 10 197.0 38 38 198.0 15 15 199.0 44 44 200.0 22 22 201.0 51 51 202.0 22 22 203.0 34 34 204.0 12 12 205.0 15 15 207.0 15 15 208.0 33 33 209.0 41 41 210.0 15 15 211.0 118 118 212.0 27 27 213.0 47 47 214.0 16 16 215.0 45 45 216.0 33 33 217.0 47 47 218.0 14 14 219.0 14 14 221.0 10 10 222.0 12 12 223.0 14 14 225.0 26 26 226.0 26 26 227.0 33 33 228.0 11 11 229.0 133 133 230.0 38 38 231.0 33 33 232.0 14 14 233.0 19 19 234.0 14 14 235.0 21 21 236.0 21 21 237.0 14 14 239.0 10 10 243.0 25 25 244.0 80 80 245.0 41 41 246.0 12 12 247.0 71 71 248.0 27 27 249.0 54 54 250.0 23 23 251.0 16 16 253.0 43 43 254.0 11 11 255.0 21 21 256.0 8 8 257.0 11 11 261.0 18 18 262.0 85 85 263.0 38 38 264.0 21 21 265.0 34 34 266.0 19 19 267.0 10 10 269.0 14 14 270.0 10 10 271.0 110 110 272.0 25 25 273.0 12 12 274.0 12 12 276.0 21 21 277.0 15 15 281.0 19 19 287.0 19 19 288.0 28 28 289.0 187 187 290.0 45 45 291.0 10 10 312.0 8 8 313.0 16 16 314.0 18 18 315.0 36 36 316.0 23 23 317.0 22 22 318.0 7 7 321.0 18 18 326.0 19 19 327.0 18 18 328.0 18 18 329.0 16 16 330.0 12 12 331.0 11 11 337.0 15 15 339.0 27 27 340.0 10 10 345.0 22 22 346.0 11 11 353.0 139 139 355.0 59 59 356.0 29 29 357.0 14 14 368.0 63 63 369.0 70 70 370.0 23 23 371.0 118 118 372.0 47 47 373.0 86 86 374.0 28 28 386.0 93 93 387.0 392 392 388.0 114 114 389.0 33 33 390.0 161 161 391.0 23 23 392.0 10 10 402.0 8 8 405.0 999 999 406.0 32 32 407.0 21 21 420.0 5 5 422.0 1 1 423.0 1 1 442.0 1 1 //