ACCESSION: MSBNK-Nihon_Univ-NU000070
RECORD_TITLE: 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.12.03, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Momose, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. XV. Synthesis of 4 beta-hydroxylated bile acids; unique bile acids in human fetal bile [PMID: 2632079]. Chem Pharm Bull. 37: 3323-3329. doi:10.1248/cpb.37.3323
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])C(O)C(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-21(28)30-4)15-6-7-16-22-17(9-11-24(15,16)2)25(3)12-10-19(26)23(29)18(25)13-20(22)27/h14-20,22-23,26-27,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,22+,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0060
CH$LINK: INCHIKEY BPLRQLCQZUEYNH-WHUWPRSFSA-N

AC$INSTRUMENT: JEOL JMS-01SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 75 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 170 C

MS$FOCUSED_ION: BASE_PEAK 386.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000i-0329100000-8d07df7523aaa22a0673
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  91.0 52 52
  92.0 7 7
  93.0 73 73
  94.0 23 23
  95.0 76 76
  105.0 54 54
  106.0 7 7
  107.0 62 62
  108.0 17 17
  109.0 62 62
  110.0 19 19
  111.0 44 44
  115.0 11 11
  117.0 10 10
  119.0 45 45
  120.0 21 21
  121.0 44 44
  122.0 14 14
  123.0 18 18
  127.0 121 121
  128.0 10 10
  131.0 21 21
  132.0 8 8
  133.0 33 33
  134.0 15 15
  135.0 32 32
  136.0 8 8
  137.0 6 6
  145.0 25 25
  146.0 10 10
  147.0 32 32
  148.0 14 14
  149.0 14 14
  159.0 21 21
  160.0 11 11
  161.0 23 23
  162.0 7 7
  163.0 8 8
  171.0 11 11
  173.0 11 11
  175.0 10 10
  177.0 7 7
  185.0 8 8
  201.0 10 10
  211.0 36 36
  213.0 6 6
  229.0 36 36
  230.0 8 8
  244.0 25 25
  245.0 12 12
  271.0 236 236
  272.0 45 45
  276.0 21 21
  287.0 26 26
  288.0 49 49
  289.0 151 151
  290.0 26 26
  314.0 23 23
  315.0 33 33
  316.0 17 17
  317.0 12 12
  321.0 20 20
  326.0 24 24
  328.0 25 25
  329.0 22 22
  337.0 19 19
  339.0 21 21
  353.0 119 119
  354.0 84 84
  355.0 70 70
  356.0 22 22
  368.0 139 139
  369.0 48 48
  370.0 13 13
  371.0 201 201
  372.0 55 55
  373.0 34 34
  386.0 999 999
  387.0 284 284
  388.0 47 47
  389.0 50 50
  390.0 6 6
  402.0 19 19
  404.0 240 240
  405.0 63 63
//