MassBank Record: NU000013



 3beta,12alpha-Dihydroxy-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: NU000013
RECORD_TITLE: 3beta,12alpha-Dihydroxy-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$NAME: 3beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0046 CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-YAAGUFSRSA-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-0090000000-3d889a105db469060198 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 201 24706 28 202 8735 10 203 16416 19 205 11836 13 208 54921 63 209 18653 21 213 46299 53 214 14628 17 215 31352 36 216 11296 13 217 14287 16 218 7629 9 219 28808 33 220 10163 12 221 12216 14 229 15870 18 231 21143 24 232 37333 43 233 24258 28 234 9637 11 236 7499 9 245 7682 9 246 31291 36 247 13693 16 248 8319 9 249 46034 52 250 18239 21 255 141324 161 256 34337 39 259 8162 9 260 8474 10 262 8477 10 263 8553 10 271 20973 24 272 65552 75 273 876844 999 274 209686 239 275 31066 35 291 8074 9 301 13359 15 302 9798 11 355 9270 11 356 8488 10 357 26553 30 358 8972 10 359 9651 11 373 21069 24 374 12479 14 388 67030 76 389 22947 26 //