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MassBank Record: NU000013

3beta,12alpha-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: NU000013
RECORD_TITLE: 3beta,12alpha-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$NAME: 3beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0046
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-YAAGUFSRSA-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$SPLASH: splash10-00di-0090000000-3d889a105db469060198
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  201 24706 28
  202 8735 10
  203 16416 19
  205 11836 13
  208 54921 63
  209 18653 21
  213 46299 53
  214 14628 17
  215 31352 36
  216 11296 13
  217 14287 16
  218 7629 9
  219 28808 33
  220 10163 12
  221 12216 14
  229 15870 18
  231 21143 24
  232 37333 43
  233 24258 28
  234 9637 11
  236 7499 9
  245 7682 9
  246 31291 36
  247 13693 16
  248 8319 9
  249 46034 52
  250 18239 21
  255 141324 161
  256 34337 39
  259 8162 9
  260 8474 10
  262 8477 10
  263 8553 10
  271 20973 24
  272 65552 75
  273 876844 999
  274 209686 239
  275 31066 35
  291 8074 9
  301 13359 15
  302 9798 11
  355 9270 11
  356 8488 10
  357 26553 30
  358 8972 10
  359 9651 11
  373 21069 24
  374 12479 14
  388 67030 76
  389 22947 26
//

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