MassBank Record: NU000037



 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: NU000037
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.09.19, 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., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected

CH$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester CH$NAME: Isochenodeoxycholic Acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0034 CH$LINK: NIKKAJI J21.485J CH$LINK: INCHIKEY GRQROVWZGGDYSW-AMRVJQGXSA-N
AC$INSTRUMENT: JEOL GCmate AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0abi-4952000000-72bbab32a521020dbfdb PK$NUM_PEAK: 219 PK$PEAK: m/z int. rel.int. 53.0 6.8 68 55.1 55.7 556 56.1 3.7 37 57.1 9.8 98 58.1 3.2 32 59.0 8.9 89 65.1 3.0 30 67.1 38.3 383 68.1 9.3 93 69.1 22.2 222 70.1 5.9 59 71.1 4.5 45 73.1 12.7 127 74.1 6.9 69 77.1 10.4 104 78.1 2.8 28 79.1 35.5 355 80.1 8.4 84 81.1 56.4 563 82.1 9.9 99 83.1 21.4 214 84.1 4.3 43 85.1 12.7 127 87.1 6.5 65 91.1 29.7 297 92.1 7.7 77 93.1 55.2 551 94.1 27.0 270 95.1 55.5 554 96.1 10.3 103 97.1 11.2 112 98.1 3.0 30 99.1 5.8 58 101.1 3.1 31 103.1 2.4 24 104.1 2.4 24 105.1 38.2 382 106.1 16.9 169 107.1 53.0 529 108.1 42.6 426 109.1 53.9 538 110.1 15.3 153 111.1 12.6 126 112.1 3.0 30 114.1 2.9 29 115.1 13.7 137 116.1 2.9 29 117.1 9.4 94 118.1 10.9 109 119.1 40.6 406 120.1 42.4 424 121.1 48.4 484 122.1 35.7 357 123.1 23.7 237 124.1 13.4 134 125.1 8.9 89 126.1 2.8 28 127.1 3.4 34 128.1 2.6 26 129.1 6.0 60 130.1 3.0 30 131.1 22.0 220 132.1 14.0 140 133.1 37.9 379 134.1 22.4 224 135.1 31.7 317 136.1 10.9 109 137.1 15.5 155 138.1 19.5 195 139.1 11.6 116 140.1 7.8 78 141.1 14.7 147 142.1 3.8 38 143.1 11.7 117 144.1 5.1 51 145.1 28.1 281 146.1 16.3 163 147.1 44.3 443 148.1 20.4 204 149.1 14.9 149 150.1 6.9 69 151.1 6.5 65 152.1 11.5 115 153.1 6.7 67 154.1 11.8 118 155.1 12.7 127 156.1 7.9 79 157.1 14.1 141 158.1 8.1 81 159.1 25.1 251 160.1 13.2 132 161.1 28.4 284 162.1 13.1 131 163.1 11.8 118 164.1 5.4 54 165.1 3.9 39 169.1 3.7 37 171.1 10.7 107 172.1 5.3 53 173.1 16.8 168 174.1 7.5 75 175.1 12.9 129 176.1 7.4 74 177.1 7.6 76 178.1 5.1 51 179.1 3.0 30 181.1 4.1 41 183.1 2.5 25 185.1 9.8 98 186.1 5.0 50 187.1 11.0 110 188.2 4.3 43 189.2 9.3 93 190.1 3.2 32 191.1 3.2 32 192.1 2.5 25 194.1 7.9 79 195.1 4.2 42 197.1 4.8 48 198.1 2.3 23 199.1 13.3 133 200.1 6.2 62 201.2 15.0 150 202.2 5.1 51 203.2 6.1 61 205.1 2.9 29 207.1 7.1 71 208.1 8.8 88 209.1 4.7 47 211.1 5.6 56 212.1 2.7 27 213.2 47.7 477 214.2 11.4 114 215.2 16.8 168 216.2 8.3 83 217.1 14.1 141 218.2 5.4 54 219.2 4.7 47 220.2 2.8 28 221.2 3.4 34 222.2 2.2 22 227.2 6.4 64 228.2 27.9 279 229.2 19.6 196 230.2 5.7 57 231.2 22.6 226 232.2 7.0 70 233.2 10.3 103 234.2 5.0 50 235.2 3.1 31 236.2 2.5 25 241.2 3.1 31 243.2 2.9 29 244.2 2.4 24 245.2 4.0 40 246.2 41.2 412 247.2 14.2 142 248.2 9.5 95 249.2 24.5 245 250.2 22.2 222 251.2 5.4 54 253.2 3.2 32 255.2 25.0 250 256.2 5.9 59 257.2 3.5 35 261.2 3.3 33 262.2 15.8 158 263.2 7.4 74 264.2 27.1 271 265.2 6.7 67 271.2 10.0 100 272.2 5.2 52 273.2 94.1 940 274.2 23.2 232 275.2 6.3 63 276.2 8.5 85 277.2 3.2 32 288.2 3.0 30 289.2 2.9 29 290.2 2.3 23 292.2 9.9 99 293.2 2.6 26 294.2 5.8 58 295.2 2.0 20 297.2 2.2 22 304.2 2.3 23 313.2 2.6 26 314.2 2.1 21 315.2 4.7 47 316.2 8.9 89 317.3 3.5 35 318.2 4.0 40 323.2 3.4 34 328.2 2.6 26 329.3 3.9 39 330.3 3.4 34 331.3 4.1 41 333.3 3.6 36 339.3 7.5 75 340.3 2.2 22 341.2 2.3 23 353.2 2.1 21 355.2 25.6 256 356.2 9.6 96 357.2 13.6 136 358.2 3.6 36 370.3 46.0 460 371.3 14.8 148 372.3 4.1 41 373.3 31.3 313 374.3 9.0 90 386.3 5.7 57 387.3 2.4 24 388.3 100.0 999 389.3 31.0 310 390.3 5.5 55 404.2 5.0 50 406.3 7.3 73 407.3 2.1 21 //