MassBank Record: NU000007



 12beta-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: NU000007
RECORD_TITLE: 12beta-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$NAME: 12beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0018
AC$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$SPLASH: splash10-0a4i-0090000000-3731366a38bfd1157c9b PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 201 11860 15 202 13091 17 203 63133 81 204 20035 26 205 10536 14 206 4678 6 207 4222 5 208 66725 86 209 12521 16 215 32879 42 216 19667 25 217 44526 57 218 25833 33 219 9481 12 220 4876 6 221 5219 7 229 9991 13 230 18521 24 231 9364 12 233 60533 78 234 30045 39 235 5360 7 243 10278 13 244 10292 13 245 4848 6 247 4500 6 249 4786 6 255 4805 6 256 40545 52 257 776745 999 258 176820 227 259 23530 30 262 5036 6 263 8724 11 275 23347 30 276 4512 6 285 14276 18 286 5644 7 299 4311 6 305 3905 5 340 3885 5 343 5872 8 357 30034 39 358 8760 11 359 19666 25 372 49379 64 373 27770 36 //