ACCESSION: MSBNK-Nihon_Univ-NU000058
RECORD_TITLE: 6alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.11.11, 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., Tamaru, T., Chang, F. C., Niwa, T., Goto, J., and Nambara, T. 1993. Potential bile acid metabolites. 20. A new synthetic route to stereoisomeric 3,6-dihydroxy- and 6-hydroxy-5 alpha-cholanoic acids [PMID: 8212086]. Steroids. 58: 362-369. doi:10.1016/0039-128X(93)90039-P
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 6alpha-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₃
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C3(C)4)([H])(CCCC4)C(O)CC(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-11-23(27)28-4)18-9-10-19-17-15-22(26)21-7-5-6-13-24(21,2)20(17)12-14-25(18,19)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22+,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0009
CH$LINK: INCHIKEY MOPCJIIMYLCQCF-IFIJBTQOSA-N

AC$INSTRUMENT: JEOL DX-303 mass spectrometer
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 206.4 C

MS$FOCUSED_ION: BASE_PEAK 372.0000
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0600-9743000000-4fcd432b5c86aa303220
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  41 30.9570 314
  43 14.8727 151
  53 7.9024 80
  55 66.4200 673
  56 4.6050 47
  57 7.6888 78
  59 9.0255 91
  67 32.1777 326
  68 11.4577 116
  69 19.1146 194
  71 3.0028 30
  73 8.1313 82
  74 7.2814 74
  77 7.7590 79
  79 22.5005 228
  80 5.5633 56
  81 45.1522 457
  82 8.6104 87
  83 15.3945 156
  85 5.5236 56
  87 5.2627 53
  91 15.9164 161
  92 3.8024 39
  93 26.0192 264
  94 11.7355 119
  95 34.7686 352
  96 10.7909 109
  97 25.4012 257
  105 15.3747 156
  106 6.3170 64
  107 22.4395 227
  108 15.3518 155
  109 25.9216 263
  110 6.1568 62
  111 7.6705 78
  115 5.1253 52
  117 3.2470 33
  119 10.9985 111
  120 9.8159 99
  121 16.4626 167
  122 9.5702 97
  123 12.8616 130
  124 10.7909 109
  125 23.7914 241
  126 3.0623 31
  131 4.2281 43
  133 11.7355 119
  134 7.7117 78
  135 17.0699 173
  136 5.1345 52
  137 4.7072 48
  145 10.5407 107
  147 14.9963 152
  148 13.6962 139
  149 15.2099 154
  151 3.3629 34
  154 13.1072 133
  159 6.2820 64
  160 4.5135 46
  161 10.6353 108
  162 5.5190 56
  163 6.7779 69
  164 5.8669 59
  165 7.4569 76
  166 6.9564 70
  167 3.6788 37
  173 4.2037 43
  175 5.1864 53
  177 3.9840 40
  187 3.4789 35
  189 3.3263 34
  201 6.8450 69
  203 6.3430 64
  215 48.7472 494
  216 32.0098 324
  217 18.8323 191
  218 11.1236 113
  219 4.0633 41
  229 4.6630 47
  230 18.7118 190
  231 7.8948 80
  233 13.6367 138
  234 4.3441 44
  243 3.2500 33
  248 26.5090 268
  249 12.3351 125
  250 5.2657 53
  257 14.6484 148
  258 3.4499 35
  262 3.4606 35
  325 5.2260 53
  341 6.3460 64
  357 17.5964 178
  358 5.1345 52
  359 3.6330 37
  372 98.6328 999
  373 29.5455 299
  374 4.9972 51
  388 3.0318 31
  390 4.3532 44
//