MassBank Record: NU000010



 3alpha,7beta-Dihydroxy-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: NU000010
RECORD_TITLE: 3alpha,7beta-Dihydroxy-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$NAME: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$NAME: Alloursodeoxycholic Acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O4 CH$EXACT_MASS: 406.30831 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 CH$LINK: LIPIDBANK BBA0037 CH$LINK: INCHIKEY GRQROVWZGGDYSW-SWRVAOPOSA-N
AC$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$SPLASH: splash10-0079-0094000000-d3f31b7919eb8d62e7ca PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 201 28291 69 202 22577 55 203 23228 57 207 51302 125 208 93419 228 209 28042 68 210 55063 134 211 14396 35 213 91965 225 214 28964 71 215 95220 233 216 31127 76 217 33253 81 218 18464 45 219 21140 52 220 19821 48 221 25502 62 222 18601 45 227 20280 50 228 41360 101 229 29911 73 231 49023 120 232 64328 157 233 90386 221 234 24636 60 241 17351 42 242 17465 43 245 19305 47 246 79987 195 247 30572 75 248 41694 102 249 102990 252 250 200043 489 251 43805 107 255 91121 223 256 20788 51 259 25076 61 260 19985 49 261 14178 35 262 45721 112 263 25883 63 264 117042 286 265 27724 68 273 139503 341 274 33963 83 275 13097 32 339 23585 58 355 53270 130 356 19922 49 357 42321 103 370 136514 333 371 41559 102 373 91780 224 374 29096 71 388 409004 999 389 119648 292 390 22027 54 404 14147 35 406 39467 96 420 13477 33 //