ACCESSION: MSBNK-Nihon_Univ-NU000008
RECORD_TITLE: 3alpha,7alpha-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$NAME: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$NAME: Allochenodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0036
CH$LINK: NIKKAJI J128.884I
CH$LINK: INCHIKEY GRQROVWZGGDYSW-WKMGUUQUSA-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$SPLASH: splash10-00dr-0094000000-26acddbed5c5d30412a0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  200 13782 31
  201 17742 40
  203 12793 29
  207 48736 109
  208 22240 50
  213 124236 278
  214 27559 62
  215 48781 109
  216 23001 52
  217 23761 53
  218 24122 54
  219 18711 42
  227 12975 29
  228 113462 254
  229 55832 125
  231 49156 110
  232 21361 48
  233 47083 105
  234 21970 49
  246 155380 348
  247 47361 106
  248 29857 67
  249 145608 326
  250 70639 158
  251 14695 33
  255 58697 131
  262 34188 77
  263 19332 43
  264 146273 328
  265 32064 72
  271 12816 29
  272 19271 43
  273 446025 999
  274 94398 211
  275 19518 44
  315 15732 35
  355 42643 96
  356 14888 33
  357 60812 136
  358 20840 47
  370 77984 175
  371 26066 58
  373 74567 167
  374 25527 57
  388 429804 963
  389 127417 285
  390 22477 50
  406 31089 70
  416 17537 39
  430 32605 73
//