MassBank Record: MSBNK-Nihon_Univ-NU000003
ACCESSION: MSBNK-Nihon_Univ-NU000003
RECORD_TITLE: 3beta-Hydroxy-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$NAME: 3beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O3
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK
BBA0006
CH$LINK: NIKKAJI
J1.322.132D
CH$LINK: INCHIKEY
YXZVCZUDUJEPPK-NLCUXKGASA-N
AC$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$SPLASH: splash10-015c-0094000000-07abbd0d37ef19fb7d86
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
201 24251 128
202 6789 36
203 7649 41
204 5569 29
205 5024 27
206 10848 57
210 6080 32
215 158026 837
216 63271 335
217 61930 328
218 11027 58
219 20505 109
220 6010 32
229 6889 36
230 25988 138
231 15505 82
232 12809 68
233 188620 999
234 91189 483
235 15613 83
247 4432 23
248 97711 518
249 20467 108
250 4264 23
257 8635 46
264 33841 179
265 19341 102
266 5239 28
278 6225 33
290 8126 43
299 5339 28
317 5271 28
318 4287 23
325 4606 24
333 7586 40
341 15764 83
342 5412 29
355 4245 22
357 34681 184
358 11463 61
359 8663 46
361 4622 24
372 66000 350
373 12288 65
375 25465 135
376 6202 33
388 6613 35
390 168297 891
391 46495 246
392 6943 37
//
system version 2.2.8-SNAPSHOT