MassBank Record: NU000002



 3alpha-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: NU000002
RECORD_TITLE: 3alpha-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$NAME: 3alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester CH$NAME: Allolithocholic 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 BBA0005 CH$LINK: NIKKAJI J1.322.135I CH$LINK: INCHIKEY YXZVCZUDUJEPPK-IZZHPKMPSA-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$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 180 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-01c0-0094000000-371a09c1f59705fb5f8a PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 201 25646 139 202 5761 31 203 12256 66 204 6529 35 206 10280 56 213 4567 25 215 184248 999 216 66854 362 217 69922 379 218 20367 110 219 27474 149 220 7801 42 229 9618 52 230 28200 153 231 15066 82 232 8392 46 233 142701 774 234 70890 384 235 11102 60 248 85844 465 249 22105 120 257 8950 49 262 5272 29 264 23580 128 265 13282 72 290 9894 54 291 5125 28 299 4606 25 318 5094 28 323 4639 25 325 6991 38 341 25232 137 342 7232 39 343 4541 25 357 45146 245 358 11499 62 359 7231 39 372 125611 681 373 37041 201 374 6045 33 375 25145 136 376 7176 39 388 5386 29 390 93740 508 391 28851 156 392 5602 30 //