ACCESSION: MSBNK-Nihon_Univ-NU000017
RECORD_TITLE: 7beta,12alpha-Dihydroxy-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$NAME: 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0055
CH$LINK: INCHIKEY XPMSMFOWYBQWHS-UKBQWIIISA-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$SPLASH: splash10-0ab9-0091000000-6beb720d54e3e8614b1d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  201 13079 42
  203 20854 66
  205 5946 19
  207 12477 40
  208 57409 183
  209 11863 38
  213 19607 62
  214 5673 18
  215 16367 52
  216 32968 105
  217 19008 60
  218 5869 19
  227 7006 22
  228 12193 39
  229 14223 45
  231 15696 50
  232 7075 22
  233 13281 42
  234 8849 28
  235 6178 20
  236 5574 18
  241 23521 75
  242 20861 66
  243 9039 29
  246 11216 36
  247 9830 31
  249 21635 69
  250 5596 18
  255 314174 999
  256 77221 246
  257 10231 33
  260 5750 18
  261 18589 59
  272 19820 63
  273 241771 769
  274 62724 199
  275 6016 19
  283 11113 35
  291 5074 16
  297 5954 19
  301 5674 18
  341 12786 41
  355 17900 57
  356 22063 70
  357 25852 82
  358 6340 20
  370 63609 202
  371 20449 65
  388 7274 23
//