ACCESSION: MSBNK-Nihon_Univ-NU000009
RECORD_TITLE: 3beta,7alpha-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$NAME: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$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$LINK: LIPIDBANK BBA0038
CH$LINK: NIKKAJI J128.885G
CH$LINK: INCHIKEY GRQROVWZGGDYSW-FSRREMSASA-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$SPLASH: splash10-007a-0093000000-32f9d2975056a262e924
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  201 9032 30
  203 7198 24
  207 35844 118
  208 17179 57
  209 7070 23
  213 65045 214
  214 15748 52
  215 32031 105
  216 12472 41
  217 20452 67
  218 44460 146
  219 18700 62
  227 9198 30
  228 51827 171
  229 30511 100
  230 8161 27
  231 45258 149
  232 21115 70
  233 30876 102
  234 8085 27
  245 7296 24
  246 115108 379
  247 30738 101
  248 19059 63
  249 108998 359
  250 48596 160
  251 11048 36
  255 23168 76
  262 15147 50
  263 16566 55
  264 72054 237
  265 13686 45
  271 11531 38
  272 12408 41
  273 276381 910
  274 61316 202
  275 11382 37
  315 9874 33
  355 16209 53
  357 31304 103
  358 9781 32
  370 13331 44
  373 46598 153
  374 16204 53
  386 7920 26
  388 303308 999
  389 89164 294
  396 7860 26
  406 19077 63
//