MassBank Record: NU000009



 3beta,7alpha-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: NU000009
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2009.04.17, 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$NAME: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0038 CH$LINK: NIKKAJI J128.885G CH$LINK: INCHIKEY GRQROVWZGGDYSW-FSRREMSASA-N
AC$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$SPLASH: splash10-007a-0093000000-32f9d2975056a262e924 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 201 9032 30 203 7198 24 207 35844 118 208 17179 57 209 7070 23 213 65045 214 214 15748 52 215 32031 105 216 12472 41 217 20452 67 218 44460 146 219 18700 62 227 9198 30 228 51827 171 229 30511 100 230 8161 27 231 45258 149 232 21115 70 233 30876 102 234 8085 27 245 7296 24 246 115108 379 247 30738 101 248 19059 63 249 108998 359 250 48596 160 251 11048 36 255 23168 76 262 15147 50 263 16566 55 264 72054 237 265 13686 45 271 11531 38 272 12408 41 273 276381 910 274 61316 202 275 11382 37 315 9874 33 355 16209 53 357 31304 103 358 9781 32 370 13331 44 373 46598 153 374 16204 53 386 7920 26 388 303308 999 389 89164 294 396 7860 26 406 19077 63 //