ACCESSION: MSBNK-Nihon_Univ-NU000027
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0099
CH$LINK: INCHIKEY DLYVTEULDNMQAR-FBNWQFKWSA-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$SPLASH: splash10-0079-0091000000-e2d8cff46652f3f64094
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  201 35448 38
  203 17094 19
  204 16609 18
  205 16397 18
  207 24723 27
  208 109624 119
  209 28676 31
  211 20316 22
  213 24080 26
  215 21407 23
  217 23541 26
  219 31127 34
  221 18942 21
  227 17325 19
  229 24331 26
  231 22657 25
  232 93271 101
  233 35253 38
  244 21474 23
  245 25045 27
  247 26986 29
  249 35277 38
  250 16296 18
  253 73175 79
  254 23077 25
  257 20472 22
  258 18584 20
  261 22853 25
  262 17587 19
  265 35460 38
  266 23721 26
  270 21300 23
  271 462187 501
  272 131469 143
  273 22410 24
  288 50717 55
  289 921643 999
  290 219412 238
  291 35489 38
  299 44868 49
  307 35428 38
  355 18368 20
  357 17595 19
  371 33892 37
  372 26631 29
  373 48834 53
  386 196489 213
  387 61877 67
  404 44974 49
//