ACCESSION: MSBNK-Nihon_Univ-NU000024
RECORD_TITLE: 3alpha,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$NAME: 3alpha,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0097
CH$LINK: INCHIKEY DLYVTEULDNMQAR-NAWWTTLBSA-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$SPLASH: splash10-0079-0091000000-80008c2158032c7f49bf
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  201 42617 62
  203 16922 25
  205 13309 19
  207 25278 37
  208 90842 132
  209 27490 40
  211 19885 29
  213 23876 35
  215 22220 32
  217 22689 33
  219 27030 39
  221 13762 20
  227 21001 31
  229 23421 34
  231 24471 36
  232 97065 141
  233 28524 42
  244 14863 22
  245 18484 27
  247 29762 43
  249 34468 50
  250 17403 25
  253 108702 158
  254 29415 43
  257 13480 20
  258 13537 20
  261 16596 24
  262 13541 20
  265 28718 42
  266 18786 27
  270 18156 26
  271 359041 523
  272 91227 133
  273 20607 30
  288 37589 55
  289 685569 999
  290 156422 228
  291 23082 34
  299 33698 49
  300 13112 19
  307 25119 37
  355 27251 40
  357 23683 35
  368 17247 25
  371 24151 35
  372 22231 32
  373 30862 45
  386 179860 262
  387 54258 79
  404 40320 59
//