MassBank Record: NU000029



 3beta-Hydroxy-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: NU000029
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.09.08, 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$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester CH$NAME: Isolithocholic Acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O3 CH$EXACT_MASS: 390.31340 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0004 CH$LINK: INCHIKEY YXZVCZUDUJEPPK-ARCWCCGYSA-N
AC$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$SPLASH: splash10-05uv-4943000000-fe94ac4ce27c46ece825 PK$NUM_PEAK: 173 PK$PEAK: m/z int. rel.int. 53.0 6.7 67 54.1 2.3 23 55.1 51.8 517 56.1 3.4 34 57.1 7.0 70 58.1 2.2 22 59.0 7.9 79 65.1 2.9 29 67.1 41.4 414 68.1 13.9 139 69.1 22.7 227 70.1 3.0 30 71.1 2.7 27 73.1 11.0 110 74.1 6.3 63 77.1 10.1 101 78.1 2.7 27 79.1 38.5 385 80.1 9.3 93 81.1 65.3 652 82.1 13.8 138 83.1 18.8 188 84.1 2.2 22 85.1 9.2 92 87.1 8.8 88 91.1 28.2 282 92.1 7.9 79 93.1 54.4 543 94.1 21.2 212 95.1 60.3 602 96.1 10.4 104 97.1 11.3 113 99.1 4.4 44 101.1 4.5 45 104.1 2.2 22 105.1 34.7 347 106.1 21.5 215 107.1 67.7 676 108.1 58.2 581 109.1 45.7 457 110.1 14.4 144 111.1 10.3 103 115.1 9.9 99 117.1 5.6 56 118.1 4.2 42 119.1 26.9 269 120.1 21.1 211 121.1 45.3 453 122.1 35.5 355 123.1 23.6 236 124.1 35.8 358 125.1 9.3 93 128.1 4.0 40 129.1 3.4 34 131.1 10.2 102 132.1 3.9 39 133.1 29.1 291 134.1 19.4 194 135.1 38.0 380 136.1 15.1 151 137.1 11.6 116 138.1 5.5 55 141.1 4.7 47 142.1 2.2 22 143.1 3.7 37 145.1 26.7 267 146.1 7.4 74 147.1 39.6 396 148.1 31.0 310 149.1 72.0 719 150.1 11.0 110 151.1 4.6 46 154.1 11.1 111 155.1 3.2 32 156.1 2.2 22 157.1 3.3 33 158.1 4.0 40 159.1 15.7 157 160.1 11.8 118 161.1 28.1 281 162.1 16.3 163 163.1 15.1 151 164.1 5.6 56 165.1 22.1 221 166.1 24.4 244 167.1 18.4 184 168.1 2.3 23 171.1 2.3 23 173.1 13.1 131 174.1 6.6 66 175.1 21.3 213 176.1 8.9 89 177.1 9.2 92 178.1 11.2 112 179.1 6.6 66 185.1 2.1 21 187.1 8.4 84 188.1 4.4 44 189.2 8.5 85 190.2 9.2 92 191.1 9.7 97 192.2 2.7 27 199.1 3.2 32 201.2 15.1 151 202.2 4.6 46 203.2 7.9 79 204.2 2.9 29 205.1 2.8 28 206.2 2.3 23 208.1 2.3 23 210.1 2.1 21 213.1 4.0 40 214.1 2.4 24 215.1 100.0 999 216.2 51.1 510 217.2 40.5 405 218.2 12.0 120 219.2 10.1 101 220.2 2.5 25 229.2 6.3 63 230.2 16.5 165 231.2 8.9 89 232.2 4.7 47 233.2 85.7 856 234.2 38.3 383 235.2 7.0 70 248.2 39.2 392 249.2 10.4 104 257.2 12.6 126 258.2 2.9 29 262.2 3.9 39 263.2 3.1 31 264.2 15.1 151 265.2 8.1 81 266.2 2.1 21 273.2 4.0 40 278.2 5.4 54 285.2 2.9 29 289.2 2.7 27 290.2 12.7 127 291.2 4.5 45 299.3 2.7 27 303.2 2.1 21 304.3 2.7 27 315.3 2.5 25 316.3 2.2 22 317.3 4.4 44 318.2 11.2 112 319.2 6.5 65 320.2 8.4 84 321.2 2.2 22 323.2 3.5 35 325.2 7.3 73 330.3 2.7 27 331.3 2.5 25 332.3 5.8 58 333.2 9.9 99 334.3 2.3 23 341.3 13.5 135 342.3 3.8 38 343.3 3.3 33 357.2 47.5 475 358.3 15.0 150 359.2 7.3 73 372.3 88.8 887 373.3 28.2 282 374.3 5.0 50 375.3 29.1 291 376.3 7.9 79 388.3 2.6 26 390.3 77.2 771 391.3 23.0 230 392.3 3.9 39 //