MassBank Record: NU000006



 12alpha-Hydroxy-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: NU000006
RECORD_TITLE: 12alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.03, modified 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$NAME: 12alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O3 CH$EXACT_MASS: 390.31340 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H] CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0017
AC$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$SPLASH: splash10-0a4i-0090000000-f1522e0ad8661a5dd4e1 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 201 17960 21 202 8660 10 203 49203 59 204 17386 21 205 11935 14 208 43001 51 209 11379 14 215 41179 49 216 38811 46 217 43123 51 218 21576 26 219 8657 10 220 6408 8 221 6020 7 229 6645 8 230 23079 28 231 15014 18 232 5633 7 233 43443 52 234 21548 26 243 10734 13 244 6834 8 247 4442 5 248 5275 6 255 4777 6 256 42997 51 257 837461 999 258 190144 227 259 24092 29 262 6929 8 263 8276 10 275 10507 13 285 11160 13 286 8855 11 299 5452 7 343 6747 8 357 33328 40 358 15028 18 359 20861 25 360 5288 6 372 68327 82 373 20736 25 374 4609 5 //