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MassBank Record: NU000007

12beta-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: NU000007
RECORD_TITLE: 12beta-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$NAME: 12beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0018
CH$LINK: INCHIKEY FKEDTKXWEOKYFM-OCZXYDQXSA-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$SPLASH: splash10-0a4i-0090000000-3731366a38bfd1157c9b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  201 11860 15
  202 13091 17
  203 63133 81
  204 20035 26
  205 10536 14
  206 4678 6
  207 4222 5
  208 66725 86
  209 12521 16
  215 32879 42
  216 19667 25
  217 44526 57
  218 25833 33
  219 9481 12
  220 4876 6
  221 5219 7
  229 9991 13
  230 18521 24
  231 9364 12
  233 60533 78
  234 30045 39
  235 5360 7
  243 10278 13
  244 10292 13
  245 4848 6
  247 4500 6
  249 4786 6
  255 4805 6
  256 40545 52
  257 776745 999
  258 176820 227
  259 23530 30
  262 5036 6
  263 8724 11
  275 23347 30
  276 4512 6
  285 14276 18
  286 5644 7
  299 4311 6
  305 3905 5
  340 3885 5
  343 5872 8
  357 30034 39
  358 8760 11
  359 19666 25
  372 49379 64
  373 27770 36
//

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