ACCESSION: MSBNK-Nihon_Univ-NU000019
RECORD_TITLE: 7beta,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$NAME: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0056
CH$LINK: INCHIKEY XPMSMFOWYBQWHS-KSDNDYNGSA-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$SPLASH: splash10-05fr-0091000000-e41d25025060793bc75d
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  201 15831 50
  202 9998 32
  203 30572 96
  204 5535 17
  205 4863 15
  206 5882 19
  207 6119 19
  208 34437 109
  209 4779 15
  213 10698 34
  214 3912 12
  215 12394 39
  216 50409 159
  217 21549 68
  218 6061 19
  219 4321 14
  220 5044 16
  227 7338 23
  228 9152 29
  229 17837 56
  230 5291 17
  231 14348 45
  232 4047 13
  233 14163 45
  234 11147 35
  235 6003 19
  241 7596 24
  242 6238 20
  243 7729 24
  245 6166 19
  246 7821 25
  247 6520 21
  248 6690 21
  249 69007 218
  250 21548 68
  254 11262 36
  255 180202 568
  256 44162 139
  257 9085 29
  259 3823 12
  260 7504 24
  261 7884 25
  263 4750 15
  271 4098 13
  272 13423 42
  273 316865 999
  274 76847 242
  275 9899 31
  283 20394 64
  284 5855 18
  289 5883 19
  291 10858 34
  297 3927 12
  301 6000 19
  315 6100 19
  317 5779 18
  323 4708 15
  331 4261 13
  341 4001 13
  355 13641 43
  356 9899 31
  357 22614 71
  358 6240 20
  359 9322 29
  370 81591 257
  371 23996 76
  372 5157 16
  373 4302 14
  386 3882 12
  388 18087 57
  389 3934 12
  404 3883 12
//