MassBank Record: NU000057



 3beta,6beta-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: NU000057
RECORD_TITLE: 3beta,6beta-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$NAME: 3beta,6beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0031 CH$LINK: INCHIKEY BWDRDVHYVJQWBO-MGUHFAAZSA-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 297.8 C
MS$FOCUSED_ION: BASE_PEAK 388.0000 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001a-5964000000-51dc9915e560b06be46d PK$NUM_PEAK: 197 PK$PEAK: m/z int. rel.int. 17.0000 13.7793 13 18.0000 69.4226 65 27.0000 11.1480 10 28.0000 32.9768 31 29.0000 43.4079 40 31.0000 10.7780 10 39.0000 12.6510 12 41.0000 125.6015 117 43.0000 100.4439 93 44.0000 17.2233 16 45.0000 12.0340 11 53.0000 33.1971 31 55.0000 293.3133 273 56.0000 20.5095 19 57.0000 50.7128 47 59.0000 48.9622 46 65.0000 11.5390 11 67.0000 183.4454 171 68.0000 70.4830 66 69.0000 118.1710 110 70.0000 13.5236 13 71.0000 16.5886 15 73.0000 67.8245 63 74.0000 44.1678 41 77.0000 39.7093 37 78.0000 13.0136 12 79.0000 162.1253 151 81.0000 301.0969 280 82.0080 56.6596 53 83.0000 105.9085 99 84.0000 14.3085 13 85.0000 51.3495 48 87.0000 41.1412 38 88.0000 37.8191 35 91.0000 116.8149 109 92.0000 31.3278 29 93.0000 215.5522 201 94.0000 104.9652 98 95.0000 500.4668 466 96.0000 67.2571 63 97.0000 73.5798 68 98.0000 13.6665 13 99.0000 27.8442 26 101.0000 11.4297 11 104.0000 14.4069 13 105.0000 145.9698 136 106.0000 75.1871 70 107.0000 231.0529 215 108.0000 146.6978 137 109.0000 240.0040 223 110.0000 53.8633 50 111.0000 42.6109 40 113.0000 11.8502 11 115.0000 53.4046 50 117.0000 38.7397 36 118.0000 35.8620 33 119.0000 154.1796 144 120.0000 92.1323 86 121.0000 156.9872 146 122.0000 110.0855 102 123.0000 173.9261 162 124.0000 84.7970 79 125.0000 41.2353 38 127.0000 12.4052 12 128.0000 11.9131 11 129.0000 20.2483 19 130.0000 11.3566 11 131.0000 85.8801 80 132.0000 41.8469 39 133.0000 136.8389 127 134.0000 98.4156 92 135.0000 130.8952 122 136.0000 47.5452 44 137.0000 53.6096 50 138.0000 18.5547 17 139.0000 14.8931 14 140.0000 16.0160 15 141.0000 105.1028 98 142.0000 26.2776 24 143.0000 73.8986 69 144.0000 24.9067 23 145.0000 114.0473 106 146.0000 98.1936 91 147.0000 349.5655 325 148.0000 161.3618 150 149.0000 90.9094 85 150.0000 31.3495 29 151.0000 30.9201 29 152.0000 11.7237 11 154.0000 233.6608 217 155.0000 45.3420 42 156.0000 11.5016 11 157.0000 50.1147 47 158.0000 42.0440 39 159.0000 101.0368 94 160.0000 44.6814 42 161.0000 128.2651 119 162.0000 37.7742 35 163.0000 51.0079 47 164.0000 26.0934 24 165.0000 30.5174 28 171.0000 46.0825 43 172.0000 24.3692 23 173.0000 82.1957 77 174.0000 33.4328 31 175.0000 57.8675 54 176.0000 34.6379 32 177.0000 39.1559 36 178.0000 18.3346 17 185.0000 38.7298 36 186.0000 26.6106 25 187.0000 61.8685 58 188.0000 25.4072 24 189.0000 54.8474 51 190.0000 16.8218 16 191.0000 19.2850 18 195.0000 14.7051 14 197.0000 13.1264 12 199.0000 61.1767 57 200.0000 23.3484 22 201.0000 44.3683 41 202.0000 28.4552 26 203.0000 29.3639 27 204.0000 13.5596 13 205.0000 11.0738 10 208.0000 44.4215 41 209.0000 16.5360 15 211.0000 12.8129 12 213.0000 374.6233 349 214.0000 108.8204 101 215.0000 107.4399 100 216.0000 66.7108 62 217.0000 52.4654 49 218.0000 20.4041 19 219.0000 57.7640 54 220.0000 14.4155 13 221.0000 11.8123 11 222.0000 11.0284 10 227.0000 32.0897 30 228.0000 241.9416 225 229.0000 110.7358 103 230.0000 29.9411 28 231.0000 269.6715 251 232.0000 323.0096 301 233.0000 141.6751 132 234.0000 95.8166 89 235.0000 22.1848 21 241.0000 14.8968 14 244.0000 12.2501 11 245.0000 24.3134 23 246.0000 450.3625 419 247.0000 121.8265 113 248.0000 29.9364 28 249.0000 47.7755 44 250.0000 27.8855 26 255.0000 65.8747 61 256.0000 15.7518 15 259.0000 13.5783 13 260.0000 13.4453 13 261.0000 14.8537 14 262.0000 63.2647 59 263.0000 43.2747 40 264.0000 107.9859 101 265.0000 35.8721 33 271.0000 12.2276 11 273.0000 133.4143 124 274.0000 40.1526 37 275.0000 15.1522 14 289.0000 25.9999 24 290.0000 15.9121 15 297.0000 10.8966 10 303.0000 15.6162 15 315.0000 27.0232 25 316.0000 12.3382 11 323.0000 12.4150 12 328.0000 11.0870 10 329.0000 22.0698 21 330.0000 11.3332 11 331.0000 18.1648 17 339.0000 30.1623 28 341.0000 14.4460 13 355.0000 93.9966 87 356.0000 35.1373 33 357.0000 92.2943 86 358.0000 26.0796 24 370.0000 186.1332 173 371.0000 63.1444 59 372.0000 17.4912 16 373.0000 117.3343 109 374.0000 33.4566 31 375.0000 20.9178 19 386.0000 25.5128 24 388.0000 1073.2920 999 389.0000 330.7867 308 390.0000 56.5861 53 404.0000 11.5369 11 406.0000 15.1891 14 //