MassBank Record: NU000026



 3beta,7beta,12alpha-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: NU000026
RECORD_TITLE: 3beta,7beta,12alpha-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$NAME: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0098 CH$LINK: INCHIKEY DLYVTEULDNMQAR-VGYPDWFLSA-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: splash10-0079-0091000000-cb42f814ea89e33c8f12 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 201 14007 47 203 6285 21 205 17799 60 206 6435 22 207 17918 61 208 58705 199 209 13398 45 211 15130 51 213 10906 37 214 4507 15 215 7141 24 217 6810 23 219 8415 29 221 5271 18 227 7356 25 228 5168 18 229 13824 47 230 4586 16 231 8710 30 232 30858 105 233 9578 32 234 4592 16 243 4569 15 244 6526 22 245 7906 27 247 12393 42 248 5770 20 249 12682 43 250 6833 23 251 4137 14 253 38801 132 254 11263 38 257 15945 54 258 18081 61 259 4968 17 260 5992 20 261 14373 49 262 11961 41 263 6098 21 265 20639 70 266 6115 21 270 5109 17 271 273919 928 272 64870 220 273 10681 36 287 6121 21 288 22807 77 289 294739 999 290 70981 241 291 10226 35 299 10201 35 300 5847 20 313 5184 18 317 5065 17 353 4330 15 355 8475 29 357 4339 15 371 9448 32 372 11583 39 373 15460 52 374 4582 16 386 65067 221 387 18345 62 404 8325 28 //