ACCESSION: MSBNK-Nihon_Univ-NU000025
RECORD_TITLE: 3beta,7alpha,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$NAME: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0095
CH$LINK: INCHIKEY DLYVTEULDNMQAR-POLYPNRQSA-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$SPLASH: splash10-00di-0091000000-48f379d6a9911140f753
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  201 34730 39
  207 16209 18
  208 20650 23
  211 19381 22
  213 21564 24
  215 20301 23
  218 16041 18
  219 46658 52
  227 18827 21
  229 34764 39
  231 20946 23
  232 28775 32
  233 38551 43
  244 29097 33
  245 26596 30
  246 19308 22
  247 53862 60
  248 21572 24
  249 22719 25
  253 33988 38
  257 15739 18
  258 15553 17
  261 19760 22
  262 17615 20
  265 74483 83
  266 17762 20
  269 15240 17
  270 24879 28
  271 892586 999
  272 228085 255
  273 35045 39
  288 23019 26
  289 371798 416
  290 90523 101
  299 41812 47
  300 15280 17
  307 16638 19
  313 21634 24
  357 26567 30
  371 31656 35
  372 17627 20
  373 57590 64
  374 16874 19
  375 53817 60
  386 146557 164
  387 44617 50
  404 41473 46
//