ACCESSION: MSBNK-Nihon_Univ-NU000016
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2009.04.17, 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$NAME: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0053
CH$LINK: INCHIKEY XPMSMFOWYBQWHS-GIYPMICSSA-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$SPLASH: splash10-05fs-0093000000-a439a762a9597fb6a585
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  201 24454 58
  203 40959 97
  207 18391 44
  213 50169 119
  215 26901 64
  216 31751 75
  217 37989 90
  228 41412 98
  229 45047 107
  230 20828 49
  231 70604 168
  232 24317 58
  233 20982 50
  246 26013 62
  247 47758 113
  248 18045 43
  249 256320 609
  250 47535 113
  253 39628 94
  255 420407 999
  256 29784 71
  257 41718 99
  260 17344 41
  261 78422 186
  262 76396 182
  271 16586 39
  273 81391 193
  274 26667 63
  283 26392 63
  289 38389 91
  297 19331 46
  331 16641 40
  341 34972 83
  355 42829 102
  356 35584 85
  357 36945 88
  359 49740 118
  360 17366 41
  370 270514 643
  371 86238 205
  372 19286 46
  386 64567 153
  387 19219 46
  388 23042 55
  404 54883 130
  405 16329 39
//