ACCESSION: MSBNK-Nihon_Univ-NU000026
RECORD_TITLE: 3beta,7beta,12alpha-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$NAME: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0098
CH$LINK: INCHIKEY DLYVTEULDNMQAR-VGYPDWFLSA-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$SPLASH: splash10-0079-0091000000-cb42f814ea89e33c8f12
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  201 14007 47
  203 6285 21
  205 17799 60
  206 6435 22
  207 17918 61
  208 58705 199
  209 13398 45
  211 15130 51
  213 10906 37
  214 4507 15
  215 7141 24
  217 6810 23
  219 8415 29
  221 5271 18
  227 7356 25
  228 5168 18
  229 13824 47
  230 4586 16
  231 8710 30
  232 30858 105
  233 9578 32
  234 4592 16
  243 4569 15
  244 6526 22
  245 7906 27
  247 12393 42
  248 5770 20
  249 12682 43
  250 6833 23
  251 4137 14
  253 38801 132
  254 11263 38
  257 15945 54
  258 18081 61
  259 4968 17
  260 5992 20
  261 14373 49
  262 11961 41
  263 6098 21
  265 20639 70
  266 6115 21
  270 5109 17
  271 273919 928
  272 64870 220
  273 10681 36
  287 6121 21
  288 22807 77
  289 294739 999
  290 70981 241
  291 10226 35
  299 10201 35
  300 5847 20
  313 5184 18
  317 5065 17
  353 4330 15
  355 8475 29
  357 4339 15
  371 9448 32
  372 11583 39
  373 15460 52
  374 4582 16
  386 65067 221
  387 18345 62
  404 8325 28
//