MassBank Record: NU000023



 3beta,7alpha,12alpha-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: NU000023
RECORD_TITLE: 3beta,7alpha,12alpha-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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0094 CH$LINK: INCHIKEY DLYVTEULDNMQAR-SIIRNWGXSA-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: splash10-0079-0094000000-fe4aaa06ffce93357e7e PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 201 17939 55 207 18126 55 208 12694 39 211 23105 70 213 14520 44 215 12558 38 217 7668 23 219 20264 62 227 15528 47 229 23873 73 230 9339 28 231 11718 36 232 17816 54 233 17578 54 235 6965 21 244 18892 58 245 17067 52 246 9602 29 247 31505 96 248 9401 29 249 12960 40 253 40864 125 254 9059 28 260 16399 50 261 101553 310 262 29533 90 265 25358 77 271 327436 999 272 83064 253 273 13575 41 274 7189 22 289 97907 299 290 20399 62 299 24912 76 300 11852 36 313 16455 50 353 11863 36 354 8265 25 355 9913 30 357 11721 36 368 7574 23 371 19941 61 372 12067 37 373 21029 64 375 17409 53 386 285900 872 387 83392 254 388 13128 40 404 12884 39 //