MassBank Record: NU000003



 3beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000003
RECORD_TITLE: 3beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.09.03, 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 //