ACCESSION: MSBNK-Nihon_Univ-NU000018
RECORD_TITLE: 7alpha,12beta-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$NAME: 7alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0054
CH$LINK: INCHIKEY XPMSMFOWYBQWHS-ULLNIBHSSA-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$SPLASH: splash10-0a4i-0092000000-aef077326abc0411826d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  201 24311 29
  202 24058 29
  203 71805 87
  204 14751 18
  207 13754 17
  208 19212 23
  213 22863 28
  215 28370 34
  216 34222 41
  217 55314 67
  218 16773 20
  228 27951 34
  229 41258 50
  230 19501 24
  231 59675 72
  232 23504 28
  233 20236 24
  234 20217 24
  241 12598 15
  242 15451 19
  243 11796 14
  246 18840 23
  247 12223 15
  249 71810 87
  250 20236 24
  254 15548 19
  255 828458 999
  256 142261 172
  257 19195 23
  261 12343 15
  262 73819 89
  272 12404 15
  273 293942 354
  274 70182 85
  283 34138 41
  284 12100 15
  291 13955 17
  297 21643 26
  315 13245 16
  341 12094 15
  355 42155 51
  356 21979 27
  357 57500 69
  358 19311 23
  359 97467 118
  360 32438 39
  370 141026 170
  371 42044 51
  373 14751 18
  388 41891 51
//