ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007249
RECORD_TITLE: PREGN-4-EN-3,20-DIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: PREGN-4-EN-3,20-DIONE
CH$NAME: PROGESTERONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.22458
CH$SMILES: O=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS 57-83-0
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: COMPTOX DTXSID3022370

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0229-2941000000-1e075d8489b79cf4e34a
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  41 3.3 33
  42 1.1 11
  43 38.5 385
  44 0.22 2
  53 1.1 11
  54 1.1 11
  55 7.7 77
  56 0.22 2
  57 5.5 55
  58 1.1 11
  59 1.1 11
  60 0.22 2
  67 5.5 55
  68 2.2 22
  69 6.6 66
  70 0.33 3
  71 15.4 154
  72 1.1 11
  73 3.3 33
  74 0.22 2
  77 2.2 22
  78 1.1 11
  79 8.8 88
  80 0.33 3
  81 10.9 109
  82 2.2 22
  83 4.4 44
  84 1.54 15
  85 8.8 88
  91 10.9 109
  92 3.3 33
  93 1.54 15
  94 5.5 55
  95 18.7 187
  96 5.5 55
  97 0.66 7
  98 1.1 11
  99 2.2 22
  103 2.2 22
  105 1.09 11
  106 7.7 77
  107 22 220
  108 6.6 66
  109 2.2 22
  110 5.5 55
  111 4.4 44
  112 2.2 22
  113 0.22 2
  115 2.2 22
  117 3.3 33
  118 2.2 22
  119 1.65 17
  120 8.8 88
  121 14.3 143
  122 13.2 132
  123 1.65 17
  124 99.99 999
  125 13.2 132
  126 2.2 22
  127 0.11 1
  128 2.2 22
  129 2.2 22
  130 2.2 22
  131 0.77 8
  132 6.6 66
  133 24.2 242
  134 17.6 176
  135 1.87 19
  136 10.9 109
  137 19.8 198
  138 5.5 55
  139 0.22 2
  142 1.1 11
  143 7.7 77
  144 1.1 11
  145 1.21 12
  146 4.4 44
  147 23.1 231
  148 12.1 121
  149 2.31 23
  150 4.4 44
  151 2.2 22
  152 1.1 11
  153 0.11 1
  155 2.2 22
  156 1.1 11
  157 7.7 77
  158 0.22 2
  159 12.1 121
  160 4.4 44
  161 7.7 77
  162 0.44 4
  163 8.8 88
  164 1.1 11
  165 1.1 11
  167 0.22 2
  169 2.2 22
  170 1.1 11
  171 3.3 33
  172 0.55 6
  173 16.5 165
  174 8.8 88
  175 5.5 55
  176 0.55 6
  177 4.4 44
  178 2.2 22
  179 1.1 11
  180 0.22 2
  181 2.2 22
  183 3.3 33
  184 2.2 22
  185 0.77 8
  186 2.2 22
  187 18.7 187
  188 6.6 66
  189 0.22 2
  190 18.7 187
  191 33 330
  192 7.7 77
  193 0.44 4
  196 3.3 33
  197 2.2 22
  198 3.3 33
  199 0.55 6
  200 2.2 22
  201 8.8 88
  202 5.5 55
  203 0.33 3
  204 2.2 22
  205 1.1 11
  206 1.1 11
  207 0.11 1
  209 1.1 11
  211 9.9 99
  212 2.2 22
  213 0.33 3
  214 4.4 44
  215 5.5 55
  216 3.3 33
  217 0.11 1
  218 1.1 11
  219 1.1 11
  223 3.3 33
  225 0.33 3
  226 4.4 44
  227 6.6 66
  228 6.6 66
  229 6.38 64
  230 16.5 165
  231 5.5 55
  232 2.2 22
  233 0.11 1
  234 1.1 11
  236 2.2 22
  237 1.1 11
  238 0.22 2
  239 5.5 55
  241 2.2 22
  242 2.2 22
  243 0.66 7
  244 18.7 187
  245 5.5 55
  253 4.4 44
  254 0.77 8
  255 2.2 22
  256 3.3 33
  257 9.9 99
  258 0.33 3
  263 1.1 11
  264 1.1 11
  266 1.1 11
  267 0.22 2
  268 2.2 22
  269 3.3 33
  270 2.2 22
  271 1.21 12
  272 74.8 748
  273 16.5 165
  274 2.2 22
  275 0.11 1
  278 2.2 22
  279 2.2 22
  281 4.4 44
  282 0.11 1
  285 1.1 11
  286 4.4 44
  296 9.9 99
  297 0.44 4
  298 1.1 11
  299 12.1 121
  300 3.3 33
  313 0.33 3
  314 91.3 913
  315 25.3 253
  316 4.4 44
//