ACCESSION: MSBNK-Athens_Univ-AU282703
RECORD_TITLE: Dydrogesterone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2827
CH$NAME: Dydrogesterone
CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O2
CH$EXACT_MASS: 312.2089301
CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C
CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
CH$LINK: CAS
152-62-5
CH$LINK: CHEBI
31527
CH$LINK: KEGG
D01217
CH$LINK: PUBCHEM
CID:9051
CH$LINK: INCHIKEY
JGMOKGBVKVMRFX-HQZYFCCVSA-N
CH$LINK: CHEMSPIDER
8699
CH$LINK: COMPTOX
DTXSID1022974
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.715 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-08mi-0950000000-d3272d3c201bef68011d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0545 C9H7+ 1 115.0542 2.5
117.0691 C9H9+ 1 117.0699 -6.22
118.0743 C8[13]CH9+ 1 118.0738 4.82
119.0851 C9H11+ 1 119.0855 -3.87
120.0889 C8[13]CH11+ 1 120.0894 -4.5
121.0642 C8H9O+ 1 121.0648 -4.78
121.1005 C9H13+ 1 121.1012 -5.65
122.0683 C7[13]CH9O+ 1 122.0687 -3.25
122.1044 C8[13]CH13+ 1 122.1051 -5.39
123.0797 C8H11O+ 1 123.0804 -6.24
123.1164 C9H15+ 1 123.1168 -3.67
124.0834 C7[13]CH11O+ 1 124.0843 -7.65
125.0949 C8H13O+ 1 125.0961 -9.69
127.0745 C7H11O2+ 1 127.0754 -7.1
128.0615 C10H8+ 1 128.0621 -3.98
129.0691 C10H9+ 1 129.0699 -6.3
130.0754 C10H10+ 1 130.0777 -17.8
131.0844 C10H11+ 1 131.0855 -8.31
132.0565 C9H8O+ 1 132.057 -3.4
132.088 C9[13]CH11+ 1 132.0894 -11.11
133.0641 C9H9O+ 1 133.0648 -5.3
133.1001 C10H13+ 1 133.1012 -7.95
134.1043 C9[13]CH13+ 1 134.1051 -5.7
135.0794 C9H11O+ 1 135.0804 -7.8
135.1156 C10H15+ 1 135.1168 -9.1
136.0829 C8[13]CH11O+ 1 136.0843 -10.73
136.1178 C9[13]CH15+ 1 136.1207 -21.32
137.0952 C9H13O+ 1 137.0961 -6.34
137.1321 C10H17+ 1 137.1325 -2.43
138.0983 C8[13]CH13O+ 1 138.1 -12.2
139.1108 C9H15O+ 1 139.1117 -6.7
141.0687 C11H9+ 1 141.0699 -8.41
142.0762 C11H10+ 1 142.0777 -10.4
143.084 C11H11+ 1 143.0855 -10.4
144.055 C10H8O+ 1 144.057 -13.69
144.0897 C10[13]CH11+ 1 144.0894 2.21
145.0636 C10H9O+ 1 145.0648 -8.32
145.1001 C11H13+ 1 145.1012 -7.48
146.0709 C10H10O+ 1 146.0726 -11.7
146.1036 C10[13]CH13+ 1 146.1051 -10.27
147.0792 C10H11O+ 1 147.0804 -8.14
147.1156 C11H15+ 1 147.1168 -8.22
148.085 C10H12O+ 1 148.0883 -22.31
148.1192 C10[13]CH15+ 1 148.1207 -10.38
149.095 C10H13O+ 1 149.0961 -6.99
149.131 C11H17+ 1 149.1325 -10.24
150.0986 C9[13]CH13O+ 1 150.1 -9.18
150.1357 C10[13]CH17+ 1 150.1364 -4.82
151.111 C10H15O+ 1 151.1117 -4.83
152.0621 C12H8+ 1 152.0621 0.54
152.1146 C9[13]CH15O+ 1 152.1156 -6.81
153.0702 C12H9+ 1 153.0699 2.2
153.1261 C10H17O+ 1 153.1274 -8.41
154.0759 C12H10+ 1 154.0777 -11.91
155.0843 C12H11+ 1 155.0855 -7.63
156.0911 C12H12+ 1 156.0934 -14.2
157.1 C12H13+ 1 157.1012 -7.51
158.0713 C11H10O+ 1 158.0726 -8.01
158.1042 C11[13]CH13+ 1 158.1051 -5.69
159.0796 C11H11O+ 1 159.0804 -5.17
159.1155 C12H15+ 1 159.1168 -8.61
160.0858 C11H12O+ 1 160.0883 -15.59
160.1196 C11[13]CH15+ 1 160.1207 -7.2
161.0949 C11H13O+ 1 161.0961 -7.3
161.1315 C12H17+ 1 161.1325 -6.23
162.1005 C10[13]CH13O+ 1 162.1 3.26
162.1344 C11[13]CH17+ 1 162.1364 -12.46
163.1103 C11H15O+ 1 163.1117 -8.73
164.1139 C10[13]CH15O+ 1 164.1156 -10.57
165.0682 C13H9+ 1 165.0699 -10.39
165.0898 C10H13O2+ 1 165.091 -7.21
165.127 C11H17O+ 1 165.1274 -2.49
166.0759 C13H10+ 1 166.0777 -10.83
167.0843 C13H11+ 1 167.0855 -7.41
168.0916 C13H12+ 1 168.0934 -10.36
169.1 C13H13+ 1 169.1012 -7.21
170.1061 C12[13]CH13+ 1 170.1051 6.23
171.0791 C12H11O+ 1 171.0804 -8.12
171.1156 C13H15+ 1 171.1168 -6.97
172.0835 C11[13]CH11O+ 1 172.0843 -4.75
172.1191 C12[13]CH15+ 1 172.1207 -9.24
173.095 C12H13O+ 1 173.0961 -6.54
173.1311 C13H17+ 1 173.1325 -7.76
174.0992 C11[13]CH13O+ 1 174.1 -4.59
174.1342 C12[13]CH17+ 1 174.1364 -12.25
175.1108 C12H15O+ 1 175.1117 -5.25
175.1472 C13H19+ 1 175.1481 -5.24
176.1149 C11[13]CH15O+ 1 176.1156 -4.25
176.1509 C12[13]CH19+ 1 176.152 -6.2
177.1262 C12H17O+ 1 177.1274 -6.46
178.0761 C14H10+ 1 178.0777 -8.97
178.1293 C11[13]CH17O+ 1 178.1313 -11.37
179.0841 C14H11+ 1 179.0855 -8.1
180.0909 C14H12+ 1 180.0934 -13.43
181.0999 C14H13+ 1 181.1012 -7.13
182.1058 C14H14+ 1 182.109 -17.54
183.1158 C14H15+ 1 183.1168 -5.49
184.0879 C13H12O+ 1 184.0883 -1.74
184.1201 C13[13]CH15+ 1 184.1207 -3.16
185.095 C13H13O+ 1 185.0961 -5.84
185.1311 C14H17+ 1 185.1325 -7.63
186.1002 C13H14O+ 1 186.1039 -20.19
186.1352 C13[13]CH17+ 1 186.1364 -6.11
187.1108 C13H15O+ 1 187.1117 -5.13
187.1469 C14H19+ 1 187.1481 -6.58
188.1158 C12[13]CH15O+ 1 188.1156 0.78
188.1514 C13[13]CH19+ 1 188.152 -3.23
189.1263 C13H17O+ 1 189.1274 -5.99
189.1629 C14H21+ 1 189.1638 -4.49
190.1296 C12[13]CH17O+ 1 190.1313 -8.7
191.0866 C15H11+ 1 191.0855 5.5
191.1419 C13H19O+ 1 191.143 -6.13
192.0916 C15H12+ 1 192.0934 -9.01
192.1467 C12[13]CH19O+ 1 192.1469 -1.36
193.1006 C15H13+ 1 193.1012 -2.73
194.1069 C15H14+ 1 194.109 -10.57
195.1159 C15H15+ 1 195.1168 -4.9
196.1211 C14[13]CH15+ 1 196.1207 1.92
197.0957 C14H13O+ 1 197.0961 -1.93
197.1315 C15H17+ 1 197.1325 -4.95
198.101 C14H14O+ 1 198.1039 -14.65
198.1356 C14[13]CH17+ 1 198.1364 -3.85
199.1111 C14H15O+ 1 199.1117 -3.06
199.1466 C15H19+ 1 199.1481 -7.53
200.1159 C13[13]CH15O+ 1 200.1156 1.26
200.152 C14[13]CH19+ 1 200.152 -0.09
201.1261 C14H17O+ 1 201.1274 -6.4
201.1625 C15H21+ 1 201.1638 -6.4
202.1301 C13[13]CH17O+ 1 202.1313 -5.68
202.166 C14[13]CH21+ 1 202.1677 -8.53
203.1428 C14H19O+ 1 203.143 -1.41
204.144 C13[13]CH19O+ 1 204.1469 -14.59
205.1024 C16H13+ 1 205.1012 5.78
205.1226 C13H17O2+ 1 205.1223 1.48
205.1574 C14H21O+ 1 205.1587 -6.49
206.1078 C16H14+ 1 206.109 -6.04
207.1157 C16H15+ 1 207.1168 -5.25
208.1238 C16H16+ 1 208.1247 -4.32
209.1315 C16H17+ 1 209.1325 -4.66
210.1031 C15H14O+ 1 210.1039 -3.89
210.137 C16H18+ 1 210.1403 -15.59
211.1108 C15H15O+ 1 211.1117 -4.55
211.1473 C16H19+ 1 211.1481 -4.05
212.1164 C15H16O+ 1 212.1196 -15.11
212.1513 C15[13]CH19+ 1 212.152 -3.57
213.1265 C15H17O+ 1 213.1274 -4.31
213.1628 C16H21+ 1 213.1638 -4.68
214.1325 C15H18O+ 1 214.1352 -12.79
214.1664 C15[13]CH21+ 1 214.1677 -5.83
215.1419 C15H19O+ 1 215.143 -5.42
215.1777 C16H23+ 1 215.1794 -7.81
216.1463 C14[13]CH19O+ 1 216.1469 -3.02
216.1822 C16H24+ 1 216.1873 -23.46
217.1208 C14H17O2+ 1 217.1223 -6.74
217.1581 C15H21O+ 1 217.1587 -2.94
218.1603 C14[13]CH21O+ 1 218.1626 -10.38
219.1155 C17H15+ 1 219.1168 -6.06
220.1225 C17H16+ 1 220.1247 -9.81
221.1318 C17H17+ 1 221.1325 -2.92
222.1376 C17H18+ 1 222.1403 -12.05
223.1476 C17H19+ 1 223.1481 -2.47
224.1188 C16H16O+ 1 224.1196 -3.23
224.1533 C17H20+ 1 224.156 -11.65
225.1262 C16H17O+ 1 225.1274 -5.46
225.163 C17H21+ 1 225.1638 -3.35
226.1315 C16H18O+ 1 226.1352 -16.43
226.1669 C16[13]CH21+ 1 226.1677 -3.53
227.1427 C16H19O+ 1 227.143 -1.5
227.1786 C17H23+ 1 227.1794 -3.74
228.1505 C16H20O+ 1 228.1509 -1.75
228.1807 C16[13]CH23+ 1 228.1833 -11.42
229.1579 C16H21O+ 1 229.1587 -3.6
230.1617 C15[13]CH21O+ 1 230.1626 -3.87
230.1973 C17H26+ 1 230.2029 -24.27
231.1738 C16H23O+ 1 231.1743 -2.36
232.1793 C15[13]CH23O+ 1 232.1782 4.53
233.1322 C18H17+ 1 233.1325 -1.34
234.14 C18H18+ 1 234.1403 -1.41
235.1477 C18H19+ 1 235.1481 -1.83
236.1526 C17[13]CH19+ 1 236.152 2.49
237.163 C18H21+ 1 237.1638 -3.3
238.1329 C17H18O+ 1 238.1352 -9.85
238.1663 C17[13]CH21+ 1 238.1677 -5.79
239.1419 C17H19O+ 1 239.143 -4.63
239.1777 C18H23+ 1 239.1794 -7.28
240.1476 C16[13]CH19O+ 1 240.1469 2.76
240.1869 C18H24+ 1 240.1873 -1.51
241.1571 C17H21O+ 1 241.1587 -6.53
241.1907 C18H25+ 1 241.1951 -18
242.1677 C17H22O+ 1 242.1665 4.98
243.1737 C17H23O+ 1 243.1743 -2.72
243.2083 C18H27+ 1 243.2107 -10.17
244.1759 C16[13]CH23O+ 1 244.1782 -9.46
245.1887 C17H25O+ 1 245.19 -5.3
247.1481 C19H19+ 1 247.1481 0.08
248.1542 C19H20+ 1 248.156 -6.97
249.1627 C19H21+ 1 249.1638 -4.28
250.1674 C18[13]CH21+ 1 250.1677 -1.03
251.1417 C18H19O+ 1 251.143 -5.23
251.1789 C19H23+ 1 251.1794 -2.24
252.1474 C18H20O+ 1 252.1509 -13.57
252.1845 C19H24+ 1 252.1873 -11.06
253.158 C18H21O+ 1 253.1587 -2.86
253.1943 C19H25+ 1 253.1951 -3.1
254.1638 C18H22O+ 1 254.1665 -10.57
254.1976 C18[13]CH25+ 1 254.199 -5.25
255.1739 C18H23O+ 1 255.1743 -1.56
256.1774 C17[13]CH23O+ 1 256.1782 -3.27
257.1526 C17H21O2+ 1 257.1536 -3.76
257.1768 C16[13]C2H23O+ 1 257.1816 -18.5
257.1878 C16[13]C2H23O+ 1 257.1816 24.04
258.1602 C17H22O2+ 1 258.1614 -4.77
262.1709 C20H22+ 1 262.1716 -2.8
265.1618 C19H21O+ 1 265.1587 11.6
265.1938 C20H25+ 1 265.1951 -4.89
266.1669 C19H22O+ 1 266.1665 1.56
267.1738 C19H23O+ 1 267.1743 -1.9
267.2105 C20H27+ 1 267.2107 -0.82
268.1795 C19H24O+ 1 268.1822 -9.92
269.1893 C19H25O+ 1 269.19 -2.74
270.193 C18[13]CH25O+ 1 270.1939 -3.3
271.2049 C19H27O+ 1 271.2056 -2.73
272.2091 C18[13]CH27O+ 1 272.2095 -1.56
277.195 C21H25+ 1 277.1951 -0.18
278.1976 C20[13]CH25+ 1 278.199 -4.84
280.1821 C20H24O+ 1 280.1822 -0.21
281.187 C20H25O+ 1 281.19 -10.8
285.1837 C19H25O2+ 1 285.1849 -4.1
285.2228 C20H29O+ 1 285.2213 5.13
295.2049 C21H27O+ 1 295.2056 -2.62
296.2084 C20[13]CH27O+ 1 296.2095 -3.86
297.2108 C19[13]C2H27O+ 1 297.2129 -6.94
298.1919 C20H26O2+ 1 298.1927 -2.91
299.1967 C19[13]CH26O2+ 1 299.1966 0.28
313.2159 C21H29O2+ 1 313.2162 -1.01
314.2189 C20[13]CH29O2+ 1 314.2201 -3.98
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
115.0545 2188 49
117.0691 3268 73
118.0743 364 8
119.0851 10572 239
120.0889 1396 31
121.0642 9320 210
121.1005 5332 120
122.0683 764 17
122.1044 836 18
123.0797 7424 167
123.1164 1196 27
124.0834 792 17
125.0949 744 16
127.0745 1728 39
128.0615 3948 89
129.0691 8464 191
130.0754 1824 41
131.0844 21412 484
132.0565 640 14
132.088 3044 68
133.0641 5848 132
133.1001 20348 460
134.1043 2288 51
135.0794 4800 108
135.1156 7116 160
136.0829 608 13
136.1178 1000 22
137.0952 6716 151
137.1321 492 11
138.0983 692 15
139.1108 524 11
141.0687 4432 100
142.0762 4988 112
143.084 20204 456
144.055 424 9
144.0897 3664 82
145.0636 1756 39
145.1001 28200 637
146.0709 1200 27
146.1036 3632 82
147.0792 16548 374
147.1156 16556 374
148.085 3144 71
148.1192 2360 53
149.095 17100 386
149.131 3064 69
150.0986 2176 49
150.1357 456 10
151.111 4872 110
152.0621 400 9
152.1146 436 9
153.0702 1012 22
153.1261 336 7
154.0759 1188 26
155.0843 18512 418
156.0911 4196 94
157.1 35956 813
158.0713 2624 59
158.1042 5524 124
159.0796 4988 112
159.1155 35932 812
160.0858 1380 31
160.1196 4448 100
161.0949 28864 652
161.1315 5920 133
162.1005 4332 97
162.1344 816 18
163.1103 32880 743
164.1139 3980 89
165.0682 1068 24
165.0898 364 8
165.127 652 14
166.0759 1012 22
167.0843 2592 58
168.0916 1980 44
169.1 19064 431
170.1061 3160 71
171.0791 7028 158
171.1156 32668 738
172.0835 1108 25
172.1191 6652 150
173.095 40540 916
173.1311 14056 317
174.0992 5256 118
174.1342 2864 64
175.1108 44180 999
175.1472 3756 84
176.1149 6920 156
176.1509 704 15
177.1262 10660 241
178.0761 384 8
178.1293 1568 35
179.0841 1596 36
180.0909 1236 27
181.0999 10096 228
182.1058 3232 73
183.1158 23184 524
184.0879 356 8
184.1201 4452 100
185.095 3480 78
185.1311 15620 353
186.1002 960 21
186.1352 2952 66
187.1108 8532 192
187.1469 12856 290
188.1158 1664 37
188.1514 2124 48
189.1263 12264 277
189.1629 856 19
190.1296 1764 39
191.0866 308 6
191.1419 2464 55
192.0916 1680 37
192.1467 412 9
193.1006 3744 84
194.1069 1744 39
195.1159 16720 378
196.1211 4196 94
197.0957 1400 31
197.1315 25132 568
198.101 828 18
198.1356 4876 110
199.1111 12172 275
199.1466 12512 282
200.1159 2772 62
200.152 2012 45
201.1261 9932 224
201.1625 3000 67
202.1301 2220 50
202.166 628 14
203.1428 2688 60
204.144 300 6
205.1024 392 8
205.1226 352 7
205.1574 544 12
206.1078 1056 23
207.1157 6672 150
208.1238 2804 63
209.1315 10972 248
210.1031 496 11
210.137 3584 81
211.1108 6040 136
211.1473 39064 883
212.1164 3464 78
212.1513 7600 171
213.1265 8128 183
213.1628 9780 221
214.1325 2344 53
214.1664 2012 45
215.1419 5860 132
215.1777 2252 50
216.1463 1160 26
216.1822 712 16
217.1208 352 7
217.1581 2340 52
218.1603 532 12
219.1155 776 17
220.1225 1092 24
221.1318 11280 255
222.1376 3720 84
223.1476 4108 92
224.1188 716 16
224.1533 1860 42
225.1262 9736 220
225.163 21116 477
226.1315 3132 70
226.1669 4284 96
227.1427 5656 127
227.1786 5100 115
228.1505 4592 103
228.1807 764 17
229.1579 20616 466
230.1617 3764 85
230.1973 348 7
231.1738 1588 35
232.1793 316 7
233.1322 1100 24
234.14 1412 31
235.1477 6200 140
236.1526 1680 37
237.163 18040 407
238.1329 876 19
238.1663 4044 91
239.1419 14476 327
239.1777 1000 22
240.1476 4308 97
240.1869 440 9
241.1571 2108 47
241.1907 708 16
242.1677 1200 27
243.1737 4868 110
243.2083 352 7
244.1759 876 19
245.1887 324 7
247.1481 688 15
248.1542 1764 39
249.1627 4204 95
250.1674 868 19
251.1417 1264 28
251.1789 14320 323
252.1474 624 14
252.1845 6960 157
253.158 5044 114
253.1943 27864 630
254.1638 1740 39
254.1976 7184 162
255.1739 22088 499
256.1774 4132 93
257.1526 832 18
257.1768 432 9
257.1878 316 7
258.1602 468 10
262.1709 1120 25
265.1618 612 13
265.1938 300 6
266.1669 1960 44
267.1738 3120 70
267.2105 1908 43
268.1795 1904 43
269.1893 23448 530
270.193 5236 118
271.2049 11212 253
272.2091 2352 53
277.195 9280 209
278.1976 2344 53
280.1821 2508 56
281.187 1208 27
285.1837 560 12
285.2228 528 11
295.2049 36556 826
296.2084 8460 191
297.2108 804 18
298.1919 2796 63
299.1967 728 16
313.2159 41128 929
314.2189 10476 236
//