ACCESSION: JP005735 RECORD_TITLE: 17-ALPHA-HYDROXYPROGESTERONE; EI-B; MS DATE: 2011.05.06 (Created 2008.10.21) AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ) LICENSE: CC BY-NC-SA CH$NAME: 17-ALPHA-HYDROXYPROGESTERONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H30O3 CH$EXACT_MASS: 330.21949 CH$SMILES: O=C(C4)C([H])=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C(C)=O)C1 CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 604-09-1 AC$INSTRUMENT: HITACHI M-80 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$FOCUSED_ION: ION_TYPE [M]+* PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 14 1.48 15 15 5.41 54 17 1.25 13 18 6.11 61 26 2.01 20 27 8.45 85 28 4.87 49 29 10.87 109 38 1 10 39 12.36 124 40 3.02 30 41 28.8 288 42 4.11 41 43 99.99 999 44 4.09 41 45 3.31 33 50 1.36 14 51 3.47 35 52 2.51 25 53 13.04 130 54 2.79 28 55 25.73 257 56 2.05 21 57 4.06 41 58 9.13 91 59 3.71 37 63 1.48 15 64 0.72 7 65 7.98 80 66 3.7 37 67 20.96 210 68 3.71 37 69 6.73 67 70 0.9 9 71 6.09 61 72 1.12 11 77 20.55 206 78 6.28 63 79 30.71 307 80 4.86 49 81 14.82 148 82 2.31 23 83 7.09 71 84 1.09 11 85 2.12 21 86 0.96 10 87 8.62 86 88 0.74 7 89 0.94 9 90 0.58 6 91 34.19 342 92 6.25 63 93 20.21 202 94 5.04 50 95 15.03 150 96 3.24 32 97 20.46 205 98 1.81 18 99 1.34 13 100 1.85 19 101 0.74 7 102 0.72 7 103 3.26 33 104 2.43 24 105 23.27 233 106 5.49 55 107 17.14 171 108 5.47 55 109 15.8 158 110 3.24 32 111 3.83 38 112 0.5 5 113 1.57 16 114 0.36 4 115 5.72 57 116 2.57 26 117 8.74 87 118 2.78 28 119 14.33 143 120 5.96 60 121 17.35 174 122 9.37 94 123 18.75 188 124 14.2 142 125 2.49 25 127 1.49 15 128 4.3 43 129 6.27 63 130 3.1 31 131 11.27 113 132 3.09 31 133 4.86 49 138 1.22 12 141 2.7 27 142 2.12 21 143 5.7 57 144 2.75 28 145 22.34 223 146 4.86 49 147 14.17 142 148 6.81 68 149 7.57 76 150 1.77 18 151 1.1 11 155 3.12 31 156 1.49 15 157 5.01 50 158 1.99 20 159 9.41 94 160 3.15 32 161 7.16 72 162 2.96 30 163 3.41 34 164 0.75 8 165 1.52 15 169 3.31 33 170 1.43 14 171 6.41 64 172 2.31 23 173 8.73 87 174 5.44 54 175 4 40 176 1.46 15 177 1.45 15 183 2.94 29 184 1.67 17 185 4.65 47 186 2.31 23 187 6.37 64 188 2.18 22 189 3.78 38 190 1.05 11 191 1.2 12 195 1.97 20 196 0.77 8 197 1.65 17 198 1.26 13 199 3.5 35 200 2.88 29 201 5.73 57 202 2.67 27 203 1.64 16 209 1.89 19 210 0.8 8 211 7.92 79 212 2.06 21 213 5.51 55 214 2.52 25 215 3.19 32 216 1.74 17 217 1.66 17 225 2.42 24 226 2.75 28 227 6.48 65 228 4.06 41 229 53.3 533 230 10.16 102 231 1.87 19 241 1.58 16 242 6.84 68 243 8.47 85 244 18.67 187 245 5.87 59 246 0.9 9 251 3.89 39 252 1.37 14 253 0.97 10 268 0.84 8 269 21.97 220 270 5.01 50 271 1.35 14 272 0.83 8 273 0.58 6 279 1.22 12 284 0.64 6 285 1.17 12 286 1.88 19 287 96.75 968 288 20.3 203 289 2.48 25 295 0.43 4 297 1.89 19 298 0.59 6 302 2.97 30 303 0.72 7 312 7.66 77 313 2.6 26 314 0.74 7 315 3.44 34 316 0.9 9 330 40.78 408 331 20.2 202 332 3.87 39 //