MassBank Record: MSBNK-Nihon_Univ-NU000016
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
//
system version 2.2.8-SNAPSHOT