MassBank Record: NU000056



 3beta,6alpha-Dihydroxy-5alpha-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: NU000056
RECORD_TITLE: 3beta,6alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.11.11, 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., Tamaru, T., Chang, F. C., Niwa, T., Goto, J., and Nambara, T. 1993. Potential bile acid metabolites. 20. A new synthetic route to stereoisomeric 3,6-dihydroxy- and 6-hydroxy-5 alpha-cholanoic acids [PMID: 8212086]. Steroids. 58: 362-369. doi:10.1016/0039-128X(93)90039-P
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,6alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(O)CC2)O)[H] CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,24-,25-/m1/s1 CH$LINK: LIPIDBANK BBA0030 CH$LINK: INCHIKEY BWDRDVHYVJQWBO-JKZXFRSXSA-N
AC$INSTRUMENT: JEOL DX-303 mass spectrometer AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 351.7 C
MS$FOCUSED_ION: BASE_PEAK 95.0000 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-053e-6942000000-dd73e772cfb308e1fff9 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 18.0000 63.1401 89 28.0000 49.0798 69 29.0000 60.2562 85 39.0000 19.3084 27 41.0000 171.3990 242 43.0000 152.5269 215 44.0000 20.7603 29 45.0000 18.5149 26 53.0000 47.3480 67 55.0000 385.9500 545 56.0000 28.1791 40 57.0000 72.8149 103 59.0000 67.8344 96 67.0000 232.7760 329 68.0000 107.1289 151 69.0000 156.3965 221 70.0000 19.4541 27 71.0000 24.1447 34 73.0000 85.0952 120 74.0000 61.3388 87 77.0000 53.7704 76 79.0000 202.8932 287 80.0000 52.4139 74 81.0000 377.4905 533 82.0000 84.6924 120 83.0000 139.7217 197 84.0000 20.0973 28 85.0000 73.4741 104 87.0000 52.3407 74 91.0000 130.5786 184 92.0000 36.5112 52 93.0000 275.5617 389 94.0000 165.2344 233 95.0000 707.1295 999 96.0000 103.6499 146 97.0000 73.1323 103 99.0000 32.9414 47 105.0000 167.2364 236 106.0000 68.2739 96 107.0000 252.6613 357 108.0000 163.1959 231 109.0000 280.2248 396 110.0000 78.4790 111 111.0000 51.7952 73 115.0000 66.2964 94 117.0000 41.5809 59 118.0000 76.4404 108 119.0000 137.8174 195 120.0000 111.5357 158 121.0000 208.3863 294 122.0000 210.2784 297 123.0000 302.8444 428 124.0000 105.4566 149 125.0000 49.5147 70 127.0000 22.8324 32 129.0000 22.1648 31 131.0000 79.4678 112 132.0000 33.6952 48 133.0000 131.4209 186 134.0000 75.7202 107 135.0000 148.4620 210 136.0000 58.4625 83 137.0900 65.3495 92 138.0000 37.6998 53 139.0000 21.6201 31 140.0000 41.0713 58 141.0000 266.5529 377 142.0000 55.7998 79 143.0000 82.1167 116 144.0000 24.4170 34 145.0000 125.5005 177 146.0000 58.2824 82 147.0000 145.5689 206 148.0000 61.1534 86 149.0000 88.2324 125 150.0000 30.6175 43 151.0000 36.3708 51 152.0000 18.8186 27 154.0000 248.0348 350 155.0000 52.2712 74 157.0000 49.6498 70 158.0000 42.2187 60 159.0000 93.3227 132 160.0000 38.7077 55 161.0000 127.4292 180 162.0000 48.1613 68 163.0000 96.1792 136 164.0000 89.0381 126 165.0000 87.0483 123 171.0000 42.7177 60 172.0000 19.4984 28 173.0000 69.2138 98 174.0000 26.9965 38 175.0000 63.1065 89 176.0000 37.9783 54 177.0000 44.3183 63 178.0000 23.3596 33 180.0000 38.5351 54 181.0000 21.9772 31 182.0000 26.8523 38 185.0000 35.2371 50 187.0000 41.4108 59 188.0000 20.5451 29 189.0000 47.0870 67 190.0000 21.1158 30 191.0000 22.0100 31 195.0000 18.6149 26 199.0000 62.9013 89 200.0000 18.6996 26 201.0000 38.0424 54 203.0000 36.4799 52 208.0000 22.1877 31 213.0000 298.7917 422 214.0000 81.6162 115 215.0000 89.0015 126 216.0000 64.4340 91 217.0000 113.1226 160 218.0000 30.0117 42 219.0000 44.6723 63 222.0000 21.6880 31 227.0000 26.7661 38 228.0000 57.4249 81 229.0000 49.3194 70 230.0000 18.9353 27 231.0000 328.1252 464 232.0000 261.3771 369 233.0000 118.2373 167 234.0000 73.3642 104 235.0000 23.7693 34 245.0000 25.3005 36 246.0000 163.7208 231 247.0000 56.9145 80 248.0000 86.1450 122 249.0000 167.5049 237 250.0000 151.2818 214 251.0000 30.1040 43 255.0000 80.7739 114 256.0000 19.2947 27 259.0000 28.3874 40 260.0000 18.6782 26 262.0000 41.2979 58 263.0000 31.1675 44 264.0000 195.1051 276 265.0000 44.6174 63 273.0000 125.9644 178 274.0000 38.6695 55 289.0000 18.3387 26 315.0000 39.9604 56 329.0000 24.4773 35 339.0000 20.3361 29 355.0000 92.6636 131 356.0000 37.5839 53 357.0000 95.4346 135 358.0000 25.9605 37 370.0000 143.7745 203 371.0000 48.1826 68 373.0000 96.7163 137 374.0000 27.1095 38 375.0000 18.1472 26 388.0000 661.9024 935 389.0000 197.1803 279 390.0000 34.4093 49 406.0000 22.2060 31 //