MassBank Record: NU000073



 3beta,4beta,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: NU000073
RECORD_TITLE: 3beta,4beta,12alpha-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$NAME: 3beta,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C3(C)4)([H])(C(O)C(O)CC4)CCC(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H] CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-10-22(28)30-4)16-8-9-17-15-6-7-18-23(29)20(26)11-12-24(18,2)19(15)13-21(27)25(16,17)3/h14-21,23,26-27,29H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,21+,23-,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0078 CH$LINK: INCHIKEY MTRCPXDXXWWCKT-MLUDQODMSA-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 180-230 C
MS$FOCUSED_ION: BASE_PEAK 289.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000l-6960000000-610924d74f979e32dd80 PK$NUM_PEAK: 212 PK$PEAK: m/z int. rel.int. 51.0 41 41 52.0 7 7 53.0 32 32 55.0 229 229 56.0 19 19 57.0 66 66 59.0 40 40 63.0 26 26 64.0 3 3 65.0 96 96 66.0 7 7 67.0 110 110 68.0 23 23 69.0 89 89 71.0 30 30 73.0 49 49 74.0 45 45 77.0 84 84 78.0 34 34 79.0 121 121 80.0 30 30 81.0 240 240 82.0 34 34 83.0 81 81 84.0 44 44 85.0 27 27 87.0 25 25 89.0 27 27 90.0 22 22 91.0 631 631 92.0 87 87 93.0 142 142 94.0 51 51 95.0 161 161 96.0 29 29 97.0 44 44 98.0 18 18 99.0 21 21 103.0 16 16 104.0 33 33 105.0 140 140 106.0 109 109 107.0 168 168 108.0 51 51 109.0 100 100 110.0 33 33 111.0 51 51 112.0 14 14 115.0 58 58 116.0 18 18 117.0 73 73 118.0 63 63 119.0 103 103 120.0 49 49 121.0 117 117 122.0 51 51 123.0 63 63 124.0 26 26 125.0 21 21 127.0 11 11 128.0 11 11 129.0 22 22 130.0 70 70 131.0 98 98 132.0 183 183 133.0 157 157 134.0 51 51 135.0 73 73 136.0 19 19 137.0 29 29 141.0 25 25 142.0 12 12 143.0 38 38 144.0 49 49 145.0 84 84 146.0 60 60 147.0 98 98 148.0 26 26 149.0 49 49 150.0 14 14 151.0 21 21 154.0 242 242 155.0 41 41 156.0 16 16 157.0 36 36 158.0 29 29 159.0 96 96 160.0 32 32 161.0 63 63 162.0 37 37 163.0 51 51 164.0 16 16 165.0 15 15 171.0 26 26 172.0 10 10 173.0 43 43 174.0 74 74 175.0 51 51 176.0 18 18 177.0 33 33 178.0 14 14 183.0 8 8 185.0 19 19 187.0 15 15 189.0 16 16 190.0 12 12 191.0 12 12 192.0 23 23 193.0 7 7 194.0 10 10 195.0 51 51 196.0 15 15 197.0 21 21 199.0 23 23 201.0 34 34 202.0 8 8 203.0 21 21 207.0 8 8 208.0 51 51 209.0 23 23 211.0 32 32 212.0 15 15 213.0 27 27 214.0 14 14 215.0 21 21 216.0 3 3 217.0 23 23 219.0 11 11 221.0 16 16 222.0 11 11 225.0 12 12 227.0 14 14 229.0 33 33 230.0 18 18 231.0 27 27 232.0 14 14 233.0 12 12 236.0 19 19 237.0 11 11 243.0 11 11 244.0 16 16 245.0 15 15 247.0 22 22 248.0 14 14 249.0 22 22 250.0 10 10 253.0 126 126 254.0 32 32 255.0 18 18 262.0 23 23 263.0 14 14 264.0 7 7 265.0 41 41 266.0 25 25 271.0 231 231 272.0 51 51 273.0 12 12 274.0 7 7 288.0 80 80 289.0 999 999 290.0 220 220 291.0 33 33 313.0 10 10 314.0 5 5 315.0 11 11 316.0 8 8 317.0 12 12 318.0 10 10 319.0 3 3 328.0 4 4 329.0 8 8 330.0 9 9 331.0 8 8 337.0 8 8 338.0 6 6 339.0 8 8 343.0 6 6 344.0 2 2 345.0 3 3 346.0 5 5 347.0 5 5 353.0 9 9 354.0 9 9 355.0 15 15 356.0 30 30 357.0 10 10 358.0 7 7 359.0 3 3 368.0 9 9 369.0 18 18 370.0 6 6 371.0 15 15 372.0 10 10 373.0 17 17 374.0 7 7 375.0 4 4 386.0 12 12 387.0 39 39 388.0 12 12 389.0 12 12 390.0 16 16 391.0 5 5 392.0 4 4 402.0 2 2 403.0 4 4 404.0 40 40 405.0 125 125 406.0 23 23 407.0 8 8 420.0 4 4 422.0 2 2 423.0 2 2 //