ACCESSION: MSBNK-Nihon_Univ-NU000020
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-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$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$NAME: Allocholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0092
CH$LINK: NIKKAJI J1.391.915A
CH$LINK: INCHIKEY DLYVTEULDNMQAR-ALWRDVSSSA-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$SPLASH: splash10-00dr-0094000000-9f658646a3de14fce5f2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  201 35297 59
  207 27810 46
  208 26364 44
  211 47522 79
  213 32517 54
  215 28233 47
  217 16088 27
  219 32620 54
  227 28830 48
  229 45980 77
  231 22772 38
  232 32217 54
  233 41005 68
  244 36026 60
  245 32345 54
  246 17453 29
  247 54150 90
  248 17748 30
  249 22401 37
  253 85950 143
  254 20199 34
  255 13531 23
  260 36270 60
  261 245662 410
  262 62768 105
  263 18553 31
  265 33709 56
  269 13289 22
  271 599242 999
  272 144260 240
  273 23393 39
  289 108036 180
  290 27095 45
  299 41413 69
  300 19132 32
  313 28774 48
  353 21627 36
  354 17590 29
  355 30618 51
  357 44245 74
  368 24983 42
  371 39319 66
  372 18814 31
  373 30249 50
  375 26939 45
  386 486377 811
  387 131875 220
  388 24302 41
  389 13790 23
  404 21753 36
//