ACCESSION: MSBNK-Nihon_Univ-NU000059
RECORD_TITLE: 6beta-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$NAME: 6beta-Hydroxy-5alpha-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0010
CH$LINK: INCHIKEY MOPCJIIMYLCQCF-UETNCTRESA-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 215.8 C

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

PK$SPLASH: splash10-06ea-9743000000-f0693be0475c4843b2a5
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  41 38.3911 338
  42 2.9754 26
  43 18.1289 160
  45 2.5390 22
  53 10.1043 89
  54 3.4575 30
  55 79.2236 697
  56 5.3924 47
  57 8.4731 75
  59 11.6042 102
  65 3.5461 31
  67 38.9251 343
  68 12.5869 111
  69 20.5840 181
  71 2.8884 25
  73 10.8901 96
  74 10.3561 91
  77 10.2447 90
  78 2.4245 21
  79 29.5654 260
  80 6.3491 56
  81 51.7471 455
  82 8.6150 76
  83 17.9382 158
  84 2.2796 20
  85 5.4549 48
  87 5.8730 52
  91 20.2834 179
  92 5.1726 46
  93 32.2189 284
  94 10.4186 92
  95 37.3992 329
  96 9.9822 88
  97 23.7396 209
  98 2.4337 21
  99 2.8991 26
  105 20.1644 177
  106 7.0724 62
  107 24.9755 220
  108 16.3940 144
  109 26.9351 237
  110 4.8095 42
  111 6.7473 59
  115 6.2881 55
  117 4.2922 38
  119 15.8294 139
  120 8.8042 77
  121 18.9086 166
  122 9.2147 81
  123 11.4242 101
  124 7.3196 64
  125 12.5930 111
  131 6.0485 53
  132 2.5359 22
  133 17.0592 150
  134 17.1935 151
  135 20.2682 178
  136 4.9361 43
  137 4.2373 37
  141 2.8762 25
  143 2.3116 20
  145 14.1830 125
  146 7.5347 66
  147 38.2232 336
  148 30.5404 269
  149 15.9743 141
  150 2.7205 24
  151 2.7724 24
  154 13.9175 122
  155 2.6717 24
  159 8.3358 73
  160 6.4406 57
  161 13.1286 116
  162 5.9920 53
  163 7.1044 63
  164 3.7505 33
  165 3.2973 29
  173 7.6507 67
  174 2.6000 23
  175 6.0378 53
  177 3.7154 33
  187 4.7668 42
  188 3.2439 29
  189 3.6910 32
  201 8.1451 72
  202 3.4606 30
  203 8.1756 72
  208 3.0700 27
  215 53.7658 473
  216 38.7451 341
  217 18.3929 162
  218 11.8041 104
  219 2.8670 25
  229 4.6310 41
  230 40.8538 360
  231 12.6113 111
  233 7.9726 70
  248 10.1684 89
  249 4.9178 43
  257 15.5517 137
  258 3.3034 29
  262 4.0237 35
  289 2.5268 22
  325 4.4372 39
  341 8.0779 71
  357 17.3827 153
  358 5.0002 44
  372 113.5010 999
  373 34.6023 305
  374 6.0439 53
  390 2.5710 23
  391 2.3574 21
//