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MassBank Record: NU000011

3beta,7beta-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: NU000011
RECORD_TITLE: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2009.04.17, 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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$NAME: Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3beta,5alpha,7beta)-
CH$NAME: Methyl 3,7-dihydroxycholanate
CH$NAME: Methyl 3-beta,7-beta-dihydroxy-5-alpha-cholanate
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O4
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 166026
CH$LINK: LIPIDBANK BBA0039
CH$LINK: PUBCHEM CID:191183
CH$LINK: INCHIKEY GRQROVWZGGDYSW-OYXAOJMWSA-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$SPLASH: splash10-0079-0093000000-97f6ec19f59d6106c44e
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  201 17218 59
  203 11371 39
  205 10968 38
  207 33470 115
  208 66983 230
  209 16331 56
  210 32628 112
  213 54014 185
  214 18374 63
  215 68014 233
  216 18434 63
  217 22888 79
  218 21392 73
  219 17788 61
  220 16442 56
  221 21936 75
  222 14497 50
  227 14066 48
  228 20976 72
  229 18302 63
  231 41540 142
  232 59759 205
  233 66342 228
  234 15764 54
  245 14480 50
  246 63487 218
  247 19200 66
  248 23838 82
  249 56462 194
  250 148097 508
  251 31656 109
  255 50168 172
  256 10472 36
  259 33615 115
  260 18053 62
  262 21604 74
  263 19981 69
  264 64960 223
  265 16419 56
  273 141928 487
  274 36557 125
  315 12708 44
  339 12122 42
  355 24941 86
  357 25639 88
  370 25785 88
  371 9666 33
  373 66387 228
  374 22607 78
  388 291255 999
  389 85576 294
  396 9873 34
  406 18271 63
//

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