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MassBank Record: NU000003

3beta-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: NU000003
RECORD_TITLE: 3beta-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$NAME: 3beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O3
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0006
CH$LINK: NIKKAJI J1.322.132D
CH$LINK: INCHIKEY YXZVCZUDUJEPPK-NLCUXKGASA-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$SPLASH: splash10-015c-0094000000-07abbd0d37ef19fb7d86
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  201 24251 128
  202 6789 36
  203 7649 41
  204 5569 29
  205 5024 27
  206 10848 57
  210 6080 32
  215 158026 837
  216 63271 335
  217 61930 328
  218 11027 58
  219 20505 109
  220 6010 32
  229 6889 36
  230 25988 138
  231 15505 82
  232 12809 68
  233 188620 999
  234 91189 483
  235 15613 83
  247 4432 23
  248 97711 518
  249 20467 108
  250 4264 23
  257 8635 46
  264 33841 179
  265 19341 102
  266 5239 28
  278 6225 33
  290 8126 43
  299 5339 28
  317 5271 28
  318 4287 23
  325 4606 24
  333 7586 40
  341 15764 83
  342 5412 29
  355 4245 22
  357 34681 184
  358 11463 61
  359 8663 46
  361 4622 24
  372 66000 350
  373 12288 65
  375 25465 135
  376 6202 33
  388 6613 35
  390 168297 891
  391 46495 246
  392 6943 37
//

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