ACCESSION: MSBNK-Nihon_Univ-NU000068
RECORD_TITLE: 3alpha,4beta-Dihydroxy-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
COMMENT: Because the base peak (m/z=388.0) observed was scaled out, its relative intensity was adjusted so that other peaks could be shown in an appropriate range.

CH$NAME: 3alpha,4beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])C(O)C(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-22(27)29-4)17-8-9-18-16-6-7-20-23(28)21(26)12-14-25(20,3)19(16)11-13-24(17,18)2/h15-21,23,26,28H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,23-,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0022
CH$LINK: INCHIKEY BJTZAKSSYSISDQ-NTMHHKLKSA-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$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140-160 C

MS$FOCUSED_ION: BASE_PEAK 388.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052r-7955000000-1c0c8c460ef2b57f2c87
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  53 33 33
  54 12 12
  55 335 335
  56 18 18
  57 138 138
  59 68 68
  67 210 210
  68 59 59
  69 230 230
  70 19 19
  71 62 62
  73 50 50
  74 43 43
  77 39 39
  78 15 15
  79 133 133
  80 53 53
  81 262 262
  82 100 100
  83 87 87
  84 32 32
  85 42 42
  86 11 11
  87 32 32
  88 10 10
  91 112 112
  92 39 39
  93 156 156
  94 76 76
  95 183 183
  96 47 47
  97 37 37
  103 8 8
  104 6 6
  105 214 214
  106 37 37
  107 208 208
  108 62 62
  109 125 125
  110 47 47
  111 28 28
  112 18 18
  113 10 10
  114 47 47
  115 32 32
  116 8 8
  117 26 26
  118 10 10
  119 180 180
  120 48 48
  121 201 201
  122 68 68
  123 86 86
  124 32 32
  125 10 10
  126 15 15
  127 28 28
  128 14 14
  129 10 10
  131 115 115
  132 18 18
  133 101 101
  134 18 18
  135 55 55
  136 100 100
  137 39 39
  138 15 15
  141 50 50
  142 12 12
  143 35 35
  144 10 10
  145 58 58
  146 33 33
  147 61 61
  148 19 19
  149 120 120
  150 19 19
  151 22 22
  154 39 39
  155 8 8
  156 6 6
  157 58 58
  158 21 21
  159 77 77
  160 17 17
  161 64 64
  162 48 48
  163 35 35
  164 14 14
  165 89 89
  168 3 3
  171 36 36
  172 11 11
  173 48 48
  174 12 12
  175 36 36
  176 47 47
  177 19 19
  178 10 10
  179 18 18
  181 37 37
  182 69 69
  183 19 19
  185 28 28
  186 3 3
  187 18 18
  188 28 28
  189 21 21
  190 14 14
  191 46 46
  199 14 14
  200 7 7
  201 12 12
  203 55 55
  204 10 10
  206 4 4
  207 6 6
  208 3 3
  209 15 15
  213 304 304
  214 66 66
  215 64 64
  216 36 36
  217 33 33
  218 10 10
  219 19 19
  220 4 4
  222 6 6
  227 11 11
  228 46 46
  229 46 46
  230 17 17
  231 237 237
  232 173 173
  233 39 39
  234 11 11
  235 32 32
  245 7 7
  246 55 55
  247 26 26
  248 10 10
  249 208 208
  250 65 65
  251 10 10
  255 47 47
  256 18 18
  263 7 7
  264 178 178
  265 39 39
  266 10 10
  272 8 8
  273 35 35
  274 10 10
  285 11 11
  289 10 10
  301 24 24
  302 8 8
  303 60 60
  304 10 10
  314 14 14
  315 59 59
  316 33 33
  317 22 22
  318 35 35
  319 15 15
  328 9 9
  330 86 86
  331 22 22
  332 7 7
  333 11 11
  334 14 14
  338 10 10
  339 35 35
  355 33 33
  356 42 42
  357 42 42
  358 32 32
  359 11 11
  370 227 227
  371 131 131
  372 18 18
  373 21 21
  374 15 15
  375 18 18
  388 999 999
  389 184 184
  390 10 10
  404 14 14
  406 167 167
  407 20 20
  408 8 8
//