ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010076
RECORD_TITLE: 4,5-DEHYDRO-6-HYDROXY-3-OXO-CHOLANIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 4,5-DEHYDRO-6-HYDROXY-3-OXO-CHOLANIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H36O4
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C1([H])3)(C)(C4)C(=CC(=O)C4)C(O)CC1(C(C(C)(CC3)2)([H])CCC2C([H])(C)CCC(O)=O)[H]
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14,16-19,21,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,16+,17?,18+,19+,21?,23-,24-/m1/s1
CH$LINK: INCHIKEY VNVAJHCQVWXNTN-YUZXQEEUSA-N
AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00dr-2921000000-32cc2f958baf14859e59
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  29 3.5 35
  39 2 20
  41 14.4 144
  43 0.59 6
  45 2.6 26
  53 5.2 52
  55 31.4 314
  57 0.18 2
  59 2.6 26
  60 1.8 18
  65 3.5 35
  67 1.66 17
  68 1.8 18
  69 7.2 72
  71 0.9 9
  77 0.96 10
  78 2.6 26
  79 17.6 176
  80 1.9 19
  81 2.4 24
  82 2.8 28
  83 7.4 74
  85 3.3 33
  91 2.07 21
  92 4 40
  93 21 210
  94 4 40
  95 3.13 31
  96 2.7 27
  97 4 40
  99 2.1 21
  101 0.39 4
  103 3.2 32
  104 3.2 32
  105 17.3 173
  106 0.35 4
  107 22 220
  108 4.9 49
  109 19.8 198
  110 0.24 2
  111 1.6 16
  115 6.7 67
  116 3.5 35
  117 1 10
  118 4.9 49
  119 15.2 152
  120 3.9 39
  121 1.59 16
  122 19.1 191
  123 21.3 213
  124 99.99 999
  125 1.14 11
  127 4.5 45
  128 6.4 64
  129 7.6 76
  130 0.35 4
  131 15.3 153
  132 7.4 74
  133 21.1 211
  134 0.7 7
  135 16.8 168
  136 39.9 399
  137 8.6 86
  138 0.16 2
  139 1 10
  141 4.5 45
  142 3.2 32
  143 0.86 9
  144 3.4 34
  145 16 160
  146 5.6 56
  147 1.36 14
  148 5.8 58
  149 5 50
  150 2.7 27
  151 0.32 3
  152 7.5 75
  153 4 40
  155 5.3 53
  156 0.26 3
  157 7.5 75
  158 3.1 31
  159 13.2 132
  160 1.16 12
  161 29.9 299
  162 11.7 117
  163 6.7 67
  164 0.18 2
  165 3 30
  167 2 20
  169 3.7 37
  170 0.19 2
  171 6.5 65
  172 4 40
  173 15.9 159
  174 2.27 23
  175 26.1 261
  176 9 90
  177 4.1 41
  179 0.2 2
  181 5.1 51
  183 4.1 41
  184 1.9 19
  185 0.61 6
  186 2.5 25
  187 8.3 83
  188 3.2 32
  189 0.33 3
  191 1 10
  193 2 20
  194 2.9 29
  195 0.65 7
  196 1.4 14
  197 3.4 34
  198 3.4 34
  199 0.58 6
  200 3.5 35
  201 5 50
  202 1.1 11
  203 0.09 1
  207 3.8 38
  208 1.7 17
  209 4.8 48
  211 0.44 4
  212 1.8 18
  213 5.1 51
  214 3.5 35
  215 0.42 4
  217 2.7 27
  219 1.9 19
  221 0.9 9
  224 0.1 1
  225 3.5 35
  226 1.8 18
  227 10.1 101
  228 0.49 5
  229 7.6 76
  230 1.8 18
  231 1.1 11
  233 0.19 2
  234 1.9 19
  235 30.3 303
  236 5.3 53
  237 0.15 2
  241 2.8 28
  242 3.5 35
  243 1.6 16
  244 0.1 1
  245 1.9 19
  246 1.3 13
  247 4.4 44
  249 0.12 1
  251 2.7 27
  253 1.9 19
  255 1.3 13
  260 0.14 1
  267 2.8 28
  268 2.5 25
  269 23.3 233
  270 0.51 5
  271 2.7 27
  304 1.9 19
  313 1.9 19
  319 0.18 2
  326 3.6 36
  327 2.2 22
  328 1.8 18
  332 1.28 13
  333 3.3 33
  337 3.4 34
  342 5.9 59
  343 0.18 2
  344 1 10
  352 3.7 37
  353 2.2 22
  355 0.76 8
  356 2.5 25
  360 4.1 41
  369 0.8 8
  370 7.07 71
  371 19.3 193
  372 4.8 48
  373 1.6 16
  388 0.76 8
  389 1.8 18
//
