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MassBank Record: NU000015

3beta,12beta-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)

ACCESSION: NU000015
RECORD_TITLE: 3beta,12beta-Dihydroxy-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$NAME: 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O4
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0047
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-WUSWSPBQSA-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$SPLASH: splash10-00di-0090000000-c7856d8dab14ba945d0f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  201 17841 39
  203 9053 20
  205 18361 40
  208 47511 105
  209 9992 22
  213 10753 24
  214 7651 17
  215 13693 30
  216 7434 16
  217 7466 16
  218 7052 16
  219 15222 34
  220 5886 13
  221 5920 13
  227 4937 11
  229 4624 10
  231 14920 33
  232 4989 11
  233 14824 33
  234 8727 19
  235 5502 12
  245 5886 13
  246 10926 24
  247 4854 11
  249 32665 72
  250 11573 25
  255 75663 167
  256 15813 35
  259 5388 12
  260 5222 11
  263 4931 11
  271 6648 15
  272 28887 64
  273 453801 999
  274 100123 220
  275 12886 28
  283 5234 12
  291 11209 25
  301 7951 18
  302 6968 15
  355 4994 11
  356 4588 10
  357 15576 34
  358 4731 10
  373 12691 28
  374 5091 11
  388 34395 76
  389 9125 20
//

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