MassBank Record: NU000025



 3beta,7alpha,12beta-Trihydroxy-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: NU000025
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.09.03, 2011.05.06)
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Tamura, T., and Matsumoto, T. 1988. Mass Spectra of Mono-, Di-, and Trihydroxy Stereoisomers of Methyl 5alpha-Cholanoates. J. Coll. Engin. Nihon Univ. (A). 29: 279 -288.
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected and heated to 120 C
COMMENT: Fragment ions less than m/z 200 were not shown

CH$NAME: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,23+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0095 CH$LINK: INCHIKEY DLYVTEULDNMQAR-POLYPNRQSA-N
AC$INSTRUMENT: Hitachi type M-80 B double focusing mass spectrometer AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 20 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 180 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00di-0091000000-48f379d6a9911140f753 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 201 34730 39 207 16209 18 208 20650 23 211 19381 22 213 21564 24 215 20301 23 218 16041 18 219 46658 52 227 18827 21 229 34764 39 231 20946 23 232 28775 32 233 38551 43 244 29097 33 245 26596 30 246 19308 22 247 53862 60 248 21572 24 249 22719 25 253 33988 38 257 15739 18 258 15553 17 261 19760 22 262 17615 20 265 74483 83 266 17762 20 269 15240 17 270 24879 28 271 892586 999 272 228085 255 273 35045 39 288 23019 26 289 371798 416 290 90523 101 299 41812 47 300 15280 17 307 16638 19 313 21634 24 357 26567 30 371 31656 35 372 17627 20 373 57590 64 374 16874 19 375 53817 60 386 146557 164 387 44617 50 404 41473 46 //