ACCESSION: MSBNK-Nihon_Univ-NU000021
RECORD_TITLE: 3alpha,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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0093
CH$LINK: INCHIKEY DLYVTEULDNMQAR-VTZVKVOJSA-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$SPLASH: splash10-00di-0091000000-17c2857e02f2c2293438
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  201 25068 48
  202 10541 20
  207 9035 17
  208 12238 24
  211 13838 27
  213 12393 24
  215 16535 32
  219 22105 43
  227 12605 24
  229 28472 55
  230 9503 18
  231 16502 32
  232 18281 35
  233 27985 54
  234 8835 17
  244 16657 32
  245 18865 36
  246 10286 20
  247 28855 56
  248 11269 22
  249 12186 23
  253 28614 55
  258 9593 18
  259 8956 17
  261 15141 29
  262 10911 21
  263 8936 17
  265 31936 62
  269 10773 21
  270 12105 23
  271 518208 999
  272 134994 260
  273 23610 46
  289 158060 305
  290 40786 79
  299 22483 43
  313 9399 18
  355 11862 23
  357 28093 54
  358 9366 18
  371 19085 37
  372 9663 19
  373 29756 57
  374 9190 18
  375 28113 54
  386 98925 191
  387 30069 58
  404 26169 50
//