MassBank Record: NU000027



 3beta,7beta,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: NU000027
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0099 CH$LINK: INCHIKEY DLYVTEULDNMQAR-FBNWQFKWSA-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-e2d8cff46652f3f64094 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 201 35448 38 203 17094 19 204 16609 18 205 16397 18 207 24723 27 208 109624 119 209 28676 31 211 20316 22 213 24080 26 215 21407 23 217 23541 26 219 31127 34 221 18942 21 227 17325 19 229 24331 26 231 22657 25 232 93271 101 233 35253 38 244 21474 23 245 25045 27 247 26986 29 249 35277 38 250 16296 18 253 73175 79 254 23077 25 257 20472 22 258 18584 20 261 22853 25 262 17587 19 265 35460 38 266 23721 26 270 21300 23 271 462187 501 272 131469 143 273 22410 24 288 50717 55 289 921643 999 290 219412 238 291 35489 38 299 44868 49 307 35428 38 355 18368 20 357 17595 19 371 33892 37 372 26631 29 373 48834 53 386 196489 213 387 61877 67 404 44974 49 //