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MassBank Record: NU000010

3alpha,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: NU000010
RECORD_TITLE: 3alpha,7beta-Dihydroxy-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$NAME: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$NAME: Alloursodeoxycholic Acid Methyl ester
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: LIPIDBANK BBA0037
CH$LINK: INCHIKEY GRQROVWZGGDYSW-SWRVAOPOSA-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$SPLASH: splash10-0079-0094000000-d3f31b7919eb8d62e7ca
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  201 28291 69
  202 22577 55
  203 23228 57
  207 51302 125
  208 93419 228
  209 28042 68
  210 55063 134
  211 14396 35
  213 91965 225
  214 28964 71
  215 95220 233
  216 31127 76
  217 33253 81
  218 18464 45
  219 21140 52
  220 19821 48
  221 25502 62
  222 18601 45
  227 20280 50
  228 41360 101
  229 29911 73
  231 49023 120
  232 64328 157
  233 90386 221
  234 24636 60
  241 17351 42
  242 17465 43
  245 19305 47
  246 79987 195
  247 30572 75
  248 41694 102
  249 102990 252
  250 200043 489
  251 43805 107
  255 91121 223
  256 20788 51
  259 25076 61
  260 19985 49
  261 14178 35
  262 45721 112
  263 25883 63
  264 117042 286
  265 27724 68
  273 139503 341
  274 33963 83
  275 13097 32
  339 23585 58
  355 53270 130
  356 19922 49
  357 42321 103
  370 136514 333
  371 41559 102
  373 91780 224
  374 29096 71
  388 409004 999
  389 119648 292
  390 22027 54
  404 14147 35
  406 39467 96
  420 13477 33
//

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