MassBank Record: NU000011



 3beta,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: NU000011
RECORD_TITLE: 3beta,7beta-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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester CH$NAME: Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3beta,5alpha,7beta)- CH$NAME: Methyl 3,7-dihydroxycholanate CH$NAME: Methyl 3-beta,7-beta-dihydroxy-5-alpha-cholanate 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: CHEMSPIDER 166026 CH$LINK: LIPIDBANK BBA0039 CH$LINK: PUBCHEM CID:191183 CH$LINK: INCHIKEY GRQROVWZGGDYSW-OYXAOJMWSA-N
AC$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$SPLASH: splash10-0079-0093000000-97f6ec19f59d6106c44e PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 201 17218 59 203 11371 39 205 10968 38 207 33470 115 208 66983 230 209 16331 56 210 32628 112 213 54014 185 214 18374 63 215 68014 233 216 18434 63 217 22888 79 218 21392 73 219 17788 61 220 16442 56 221 21936 75 222 14497 50 227 14066 48 228 20976 72 229 18302 63 231 41540 142 232 59759 205 233 66342 228 234 15764 54 245 14480 50 246 63487 218 247 19200 66 248 23838 82 249 56462 194 250 148097 508 251 31656 109 255 50168 172 256 10472 36 259 33615 115 260 18053 62 262 21604 74 263 19981 69 264 64960 223 265 16419 56 273 141928 487 274 36557 125 315 12708 44 339 12122 42 355 24941 86 357 25639 88 370 25785 88 371 9666 33 373 66387 228 374 22607 78 388 291255 999 389 85576 294 396 9873 34 406 18271 63 //