MassBank Record: NU000028



 3alpha-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: NU000028
RECORD_TITLE: 3alpha-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$NAME: 3alpha-Hydroxy-5beta-cholan-24-oic acid Methyl ester CH$NAME: Lithocholic 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: CHEMSPIDER 553235 433364 83844 CH$LINK: LIPIDBANK BBA0003 CH$LINK: NIKKAJI J21.487F CH$LINK: INCHIKEY YXZVCZUDUJEPPK-ULCLHEGSSA-N
AC$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$SPLASH: splash10-0600-4964000000-5b2431e1111136995c07 PK$NUM_PEAK: 134 PK$PEAK: m/z int. rel.int. 53.0 3.3 33 55.1 23.6 236 56.1 2.4 24 57.1 4.9 49 58.1 3.3 33 59.0 3.7 37 67.1 18.8 188 68.1 6.4 64 69.1 10.7 107 71.1 2.2 22 73.1 5.0 50 74.1 3.1 31 77.1 5.3 53 79.1 17.9 179 80.1 4.3 43 81.1 29.1 291 82.1 6.1 61 83.1 9.4 94 85.1 4.2 42 87.0 4.0 40 91.0 14.7 147 92.0 4.3 43 93.1 24.2 242 94.1 11.2 112 95.1 26.2 262 96.1 4.2 42 97.1 5.7 57 99.1 2.2 22 101.0 2.3 23 105.1 21.5 215 106.1 12.7 127 107.1 26.6 266 108.1 15.0 150 109.1 17.0 170 110.1 4.3 43 111.1 4.4 44 115.1 5.3 53 117.1 3.6 36 118.1 3.0 30 119.1 15.7 157 120.1 11.4 114 121.1 19.2 192 122.1 10.5 105 123.1 9.6 96 124.1 5.0 50 125.1 2.7 27 129.1 2.2 22 131.1 6.6 66 132.1 2.7 27 133.1 15.0 150 134.1 9.7 97 135.1 17.5 175 136.1 5.4 54 137.1 3.8 38 141.1 2.5 25 143.1 2.7 27 145.1 13.6 136 146.1 4.1 41 147.1 19.8 198 148.1 9.4 94 149.1 18.7 187 150.1 3.3 33 151.1 2.2 22 154.1 8.8 88 155.1 2.3 23 157.1 2.4 24 158.1 2.2 22 159.1 11.7 117 160.1 7.8 78 161.1 20.5 205 162.1 17.4 174 163.1 7.4 74 165.1 16.9 169 166.1 5.6 56 167.1 2.1 21 173.1 9.8 98 174.1 7.2 72 175.1 14.8 148 176.1 9.6 96 177.1 4.3 43 187.1 6.6 66 188.1 4.8 48 189.1 5.7 57 199.1 2.7 27 201.1 12.4 124 202.1 4.7 47 203.1 8.0 80 208.1 2.3 23 213.1 4.0 40 214.2 2.9 29 215.1 90.2 901 216.2 41.4 414 217.2 19.5 195 218.2 8.8 88 219.2 3.1 31 229.2 7.6 76 230.2 27.5 275 231.2 10.2 102 232.2 2.8 28 233.2 7.9 79 234.2 4.6 46 246.2 2.0 20 248.2 10.9 109 249.2 3.6 36 255.2 4.1 41 256.2 2.2 22 257.2 29.5 295 258.2 6.6 66 262.2 5.3 53 263.2 3.2 32 264.2 3.4 34 273.2 5.3 53 276.2 2.1 21 285.2 3.0 30 315.2 2.9 29 316.2 3.2 32 317.2 4.7 47 318.2 13.3 133 319.2 3.2 32 323.2 5.1 51 325.2 4.0 40 330.2 3.8 38 331.2 2.7 27 341.2 7.8 78 342.2 2.3 23 356.2 2.3 23 357.2 24.7 247 358.2 7.8 78 359.2 2.4 24 372.2 100.0 999 373.3 35.5 355 374.2 6.6 66 388.3 3.4 34 390.3 5.5 55 //