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MassBank Record: NU000004

7alpha-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: NU000004
RECORD_TITLE: 7alpha-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$NAME: 7alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O3
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-11-22(27)28-4)18-9-10-19-23-20(12-14-25(18,19)3)24(2)13-6-5-7-17(24)15-21(23)26/h16-21,23,26H,5-15H2,1-4H3/t16-,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0013
CH$LINK: INCHIKEY SLMFZEZJHJUPDN-DZRFFRGESA-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$SPLASH: splash10-05gi-0094000000-241878dd4bf189d580a1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  201 40423 79
  202 37229 72
  203 37879 74
  204 21784 42
  205 8765 17
  208 18735 36
  209 8624 17
  215 160969 313
  216 50655 99
  217 124151 241
  218 43911 85
  219 15108 29
  229 21430 42
  230 356904 694
  231 107322 209
  232 23999 47
  233 153323 298
  234 63572 124
  235 13015 25
  243 21339 42
  244 12314 24
  248 143894 280
  249 56408 110
  250 42597 83
  251 10893 21
  256 15442 30
  257 390113 759
  258 91899 179
  259 17136 33
  261 9219 18
  262 42461 83
  263 22662 44
  264 10141 20
  276 8624 17
  299 13641 27
  314 7866 15
  315 7486 15
  328 30633 60
  341 50902 99
  342 15992 31
  357 110868 216
  358 30913 60
  372 513665 999
  373 158952 309
  374 25948 50
  390 37758 73
  391 10122 20
//

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