MassBank Record: NU000001



 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: NU000001
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$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 20 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 180 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-01c0-0094000000-c4f31138542eeb570d71 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 201 22795 121 202 8285 44 203 8944 48 204 5760 31 205 5270 28 206 10262 55 215 187630 999 216 66870 356 217 74877 399 218 22886 122 219 28480 152 220 7771 41 229 7697 41 230 28246 150 231 12712 68 232 9179 49 233 168275 896 234 80838 430 235 15857 84 248 107606 573 249 25915 138 257 12506 67 262 6361 34 263 5194 28 264 29187 155 265 13216 70 290 10293 55 291 4868 26 317 5343 28 318 7777 41 323 4694 25 325 7938 42 341 24934 133 342 6983 37 343 4977 26 357 50214 267 358 17129 91 359 7307 39 372 159032 847 373 46046 245 374 6884 37 375 30840 164 376 7201 38 390 114924 612 391 34818 185 392 6550 35 //