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MassBank Record: NU000006

12alpha-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)

ACCESSION: NU000006
RECORD_TITLE: 12alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.03, modified 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$NAME: 12alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O3
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0017
CH$LINK: INCHIKEY FKEDTKXWEOKYFM-JMJUXQCLSA-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$SPLASH: splash10-0a4i-0090000000-f1522e0ad8661a5dd4e1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  201 17960 21
  202 8660 10
  203 49203 59
  204 17386 21
  205 11935 14
  208 43001 51
  209 11379 14
  215 41179 49
  216 38811 46
  217 43123 51
  218 21576 26
  219 8657 10
  220 6408 8
  221 6020 7
  229 6645 8
  230 23079 28
  231 15014 18
  232 5633 7
  233 43443 52
  234 21548 26
  243 10734 13
  244 6834 8
  247 4442 5
  248 5275 6
  255 4777 6
  256 42997 51
  257 837461 999
  258 190144 227
  259 24092 29
  262 6929 8
  263 8276 10
  275 10507 13
  285 11160 13
  286 8855 11
  299 5452 7
  343 6747 8
  357 33328 40
  358 15028 18
  359 20861 25
  360 5288 6
  372 68327 82
  373 20736 25
  374 4609 5
//

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