MassBank Record: NU000015



 3beta,12beta-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: NU000015
RECORD_TITLE: 3beta,12beta-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$NAME: 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0047 CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-WUSWSPBQSA-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-c7856d8dab14ba945d0f PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 201 17841 39 203 9053 20 205 18361 40 208 47511 105 209 9992 22 213 10753 24 214 7651 17 215 13693 30 216 7434 16 217 7466 16 218 7052 16 219 15222 34 220 5886 13 221 5920 13 227 4937 11 229 4624 10 231 14920 33 232 4989 11 233 14824 33 234 8727 19 235 5502 12 245 5886 13 246 10926 24 247 4854 11 249 32665 72 250 11573 25 255 75663 167 256 15813 35 259 5388 12 260 5222 11 263 4931 11 271 6648 15 272 28887 64 273 453801 999 274 100123 220 275 12886 28 283 5234 12 291 11209 25 301 7951 18 302 6968 15 355 4994 11 356 4588 10 357 15576 34 358 4731 10 373 12691 28 374 5091 11 388 34395 76 389 9125 20 //