ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002755
RECORD_TITLE: 17ALPHA-HYDROXYPROGESTERONE 3,20-BIS(O-METHYLOXIME); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 17ALPHA-HYDROXYPROGESTERONE 3,20-BIS(O-METHYLOXIME)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H36N2O3
CH$EXACT_MASS: 388.27259
CH$SMILES: CON=C(C4)C([H])=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C(C)=NOC)C1
CH$IUPAC: InChI=1S/C23H36N2O3/c1-15(24-27-4)23(26)13-10-20-18-7-6-16-14-17(25-28-5)8-11-21(16,2)19(18)9-12-22(20,23)3/h14,18-20,26H,6-13H2,1-5H3/b24-15+,25-17-/t18-,19+,20+,21+,22+,23+/m1/s1
CH$LINK: INCHIKEY FTLBXAHUQAJCNR-QGMZBMPISA-N
AC$INSTRUMENT: SHIMADZU LKB-9000B
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: splash10-0adi-3931000000-6dc28acca33c6f110277
PK$NUM_PEAK: 277
PK$PEAK: m/z int. rel.int.
  50 8 80
  51 16.9 169
  52 12.2 122
  53 4.01 40
  54 18.3 183
  55 57.1 571
  56 10.5 105
  57 0.73 7
  58 5.3 53
  59 4.2 42
  62 2.7 27
  63 0.85 9
  64 2.9 29
  65 20.5 205
  66 14.8 148
  67 4.74 47
  68 5.6 56
  69 12.6 126
  70 10.1 101
  71 0.88 9
  72 7.4 74
  73 11.2 112
  74 2.6 26
  75 0.52 5
  76 3.6 36
  77 64.5 645
  78 41.8 418
  79 7.33 73
  80 20.2 202
  81 37.8 378
  82 12.7 127
  83 0.62 6
  84 5.2 52
  85 6.6 66
  86 6.3 63
  87 0.09 1
  88 2.8 28
  89 9.6 96
  90 3.1 31
  91 9.3 93
  92 25.8 258
  93 56.8 568
  94 23.5 235
  95 2.59 26
  96 8.5 85
  97 16.3 163
  98 4.9 49
  99 0.33 3
  100 4.7 47
  101 3.3 33
  102 6.9 69
  103 1.49 15
  104 18.1 181
  105 59.5 595
  106 31 310
  107 4.4 44
  108 39.1 391
  109 15.5 155
  110 11.4 114
  111 0.79 8
  112 7.7 77
  113 4.4 44
  114 3.3 33
  115 2.17 22
  116 20.3 203
  117 32.4 324
  118 22.9 229
  119 4.18 42
  120 46.9 469
  121 64.8 648
  122 30.2 302
  123 4.08 41
  124 7.5 75
  125 99.99 999
  126 12.4 124
  127 0.72 7
  128 19.9 199
  129 23.2 232
  130 21.6 216
  131 3.12 31
  132 19.8 198
  133 25.3 253
  134 17.9 179
  135 2.74 27
  136 19.4 194
  137 67.7 677
  138 22.1 221
  139 0.77 8
  140 5.8 58
  141 14.7 147
  142 12.9 129
  143 2.03 20
  144 24.7 247
  145 23 230
  146 24.5 245
  147 1.61 16
  148 11.2 112
  149 19.4 194
  150 8.3 83
  151 4.96 50
  152 23.7 237
  153 45.8 458
  154 13.4 134
  155 1.39 14
  156 13.9 139
  157 20.5 205
  158 19.7 197
  159 1.89 19
  160 16.3 163
  161 7.9 79
  162 6.6 66
  163 0.6 6
  164 10.1 101
  165 13.7 137
  166 9.2 92
  167 0.94 9
  168 7.1 71
  169 12.2 122
  170 16.2 162
  171 1.48 15
  172 15.1 151
  173 7.9 79
  174 12.7 127
  175 0.55 6
  176 6.1 61
  177 5.5 55
  178 8.6 86
  179 0.57 6
  180 5.7 57
  181 6.7 67
  182 5.9 59
  183 1.2 12
  184 12.7 127
  185 9.7 97
  186 11.1 111
  187 0.8 8
  188 6.6 66
  189 5.5 55
  190 6.3 63
  191 0.24 2
  192 4.2 42
  193 7.1 71
  194 6.5 65
  195 0.72 7
  196 9.1 91
  197 4.7 47
  198 9.3 93
  199 0.79 8
  200 4.9 49
  201 4.4 44
  202 5.6 56
  203 0.34 3
  204 6.1 61
  205 4.4 44
  206 5 50
  207 0.59 6
  208 5.3 53
  209 9.7 97
  210 9.8 98
  211 1.12 11
  212 10.1 101
  213 6.1 61
  214 5.4 54
  215 0.37 4
  216 5.5 55
  217 5 50
  218 7.2 72
  219 0.19 2
  220 5 50
  221 5.6 56
  222 6.8 68
  223 0.63 6
  224 12 120
  225 9.6 96
  226 14.5 145
  227 1.03 10
  228 5.3 53
  229 4.9 49
  230 4.6 46
  231 0.29 3
  232 2.9 29
  233 3.7 37
  234 2.9 29
  235 0.39 4
  236 4.9 49
  237 3.7 37
  238 7.9 79
  239 0.42 4
  240 10.9 109
  241 5.7 57
  242 8.1 81
  243 0.47 5
  244 3.8 38
  245 3.3 33
  246 3.1 31
  248 0.32 3
  249 5.5 55
  250 6.5 65
  251 5.8 58
  252 0.67 7
  253 5.7 57
  254 5.8 58
  255 8.3 83
  256 0.77 8
  257 4.5 45
  258 6.8 68
  259 5.3 53
  260 0.36 4
  261 3 30
  263 3.3 33
  264 3.3 33
  265 0.6 6
  266 11.4 114
  267 8.4 84
  268 16.2 162
  269 0.54 5
  270 11.4 114
  271 4.7 47
  272 7.1 71
  273 0.48 5
  274 4.4 44
  275 3.3 33
  277 3.1 31
  278 0.29 3
  279 4.6 46
  280 4.1 41
  281 13.7 137
  282 0.97 10
  283 31.9 319
  284 35.5 355
  285 33.7 337
  286 0.39 4
  287 4.7 47
  290 3.3 33
  291 3.3 33
  292 0.45 5
  293 3.4 34
  294 4.1 41
  295 3.1 31
  297 0.39 4
  298 4.6 46
  299 3.4 34
  300 14.2 142
  301 0.31 3
  307 3.9 39
  308 4.2 42
  309 3.3 33
  310 0.28 3
  311 3.6 36
  313 6.5 65
  314 4.6 46
  315 8.75 88
  316 22.3 223
  317 3.4 34
  323 2.8 28
  324 0.31 3
  325 5.6 56
  326 2.9 29
  327 3.4 34
  328 0.29 3
  329 4.5 45
  337 2.8 28
  339 6.7 67
  340 0.25 3
  341 4.5 45
  354 3.3 33
  355 8.8 88
  356 0.7 7
  357 48.5 485
  358 14.2 142
  359 3.6 36
  370 1.53 15
  371 6.4 64
  386 3.9 39
  387 4.5 45
  388 0.89 9
  389 2.7 27
//
