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MassBank Record: NU000023

3beta,7alpha,12alpha-Trihydroxy-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: NU000023
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O5
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0094
CH$LINK: INCHIKEY DLYVTEULDNMQAR-SIIRNWGXSA-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$SPLASH: splash10-0079-0094000000-fe4aaa06ffce93357e7e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  201 17939 55
  207 18126 55
  208 12694 39
  211 23105 70
  213 14520 44
  215 12558 38
  217 7668 23
  219 20264 62
  227 15528 47
  229 23873 73
  230 9339 28
  231 11718 36
  232 17816 54
  233 17578 54
  235 6965 21
  244 18892 58
  245 17067 52
  246 9602 29
  247 31505 96
  248 9401 29
  249 12960 40
  253 40864 125
  254 9059 28
  260 16399 50
  261 101553 310
  262 29533 90
  265 25358 77
  271 327436 999
  272 83064 253
  273 13575 41
  274 7189 22
  289 97907 299
  290 20399 62
  299 24912 76
  300 11852 36
  313 16455 50
  353 11863 36
  354 8265 25
  355 9913 30
  357 11721 36
  368 7574 23
  371 19941 61
  372 12067 37
  373 21029 64
  375 17409 53
  386 285900 872
  387 83392 254
  388 13128 40
  404 12884 39
//

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