ACCESSION: MSBNK-Athens_Univ-AU282704
RECORD_TITLE: Dydrogesterone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.681 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$FOCUSED_ION: BASE_PEAK 313.2164
MS$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: splash10-0a4i-0920000000-31c719e56154efb2d241
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.24
116.0613 C9H8+ 1 116.0621 -6.88
117.069 C9H9+ 1 117.0699 -7.76
118.0738 C8[13]CH9+ 1 118.0738 0.33
119.0848 C9H11+ 1 119.0855 -6.45
120.0881 C8[13]CH11+ 1 120.0894 -11.42
121.0639 C8H9O+ 1 121.0648 -7.06
121.0997 C9H13+ 1 121.1012 -12.07
122.0673 C7[13]CH9O+ 1 122.0687 -11.52
122.1041 C8[13]CH13+ 1 122.1051 -8.23
123.0797 C8H11O+ 1 123.0804 -5.85
123.1167 C9H15+ 1 123.1168 -0.99
124.0832 C7[13]CH11O+ 1 124.0843 -8.98
127.0529 C10H7+ 1 127.0542 -10.17
127.0743 C7H11O2+ 1 127.0754 -8
128.061 C10H8+ 1 128.0621 -8.21
129.0688 C10H9+ 1 129.0699 -8.23
130.0755 C10H10+ 1 130.0777 -17
131.0845 C10H11+ 1 131.0855 -7.66
132.0559 C9H8O+ 1 132.057 -7.72
132.0879 C9[13]CH11+ 1 132.0894 -11.64
133.0639 C9H9O+ 1 133.0648 -6.97
133.0999 C10H13+ 1 133.1012 -9.31
134.0696 C9H10O+ 1 134.0726 -22.3
134.1034 C9[13]CH13+ 1 134.1051 -12.6
135.079 C9H11O+ 1 135.0804 -10.6
135.116 C10H15+ 1 135.1168 -6.33
136.0839 C8[13]CH11O+ 1 136.0843 -3.56
136.119 C9[13]CH15+ 1 136.1207 -12.78
137.0951 C9H13O+ 1 137.0961 -7.18
141.0688 C11H9+ 1 141.0699 -7.54
142.0762 C11H10+ 1 142.0777 -10.28
143.0842 C11H11+ 1 143.0855 -9.3
144.057 C10H8O+ 1 144.057 0.23
144.0906 C10[13]CH11+ 1 144.0894 7.84
145.0637 C10H9O+ 1 145.0648 -7.49
145.0999 C11H13+ 1 145.1012 -9.09
146.0708 C10H10O+ 1 146.0726 -12.55
146.1033 C10[13]CH13+ 1 146.1051 -12.13
147.0792 C10H11O+ 1 147.0804 -8.14
147.1157 C11H15+ 1 147.1168 -7.91
148.0853 C10H12O+ 1 148.0883 -19.94
148.12 C10[13]CH15+ 1 148.1207 -5.07
149.0948 C10H13O+ 1 149.0961 -8.49
149.131 C11H17+ 1 149.1325 -10.2
150.0973 C9[13]CH13O+ 1 150.1 -17.92
150.134 C10[13]CH17+ 1 150.1364 -15.78
151.1112 C10H15O+ 1 151.1117 -3.74
152.0602 C12H8+ 1 152.0621 -12.42
153.0688 C12H9+ 1 153.0699 -7.33
154.0762 C12H10+ 1 154.0777 -9.66
155.0845 C12H11+ 1 155.0855 -6.72
156.091 C12H12+ 1 156.0934 -15.29
157.1002 C12H13+ 1 157.1012 -6.39
158.0713 C11H10O+ 1 158.0726 -8.18
158.1039 C11[13]CH13+ 1 158.1051 -7.49
159.0795 C11H11O+ 1 159.0804 -5.64
159.1155 C12H15+ 1 159.1168 -8.44
160.0872 C11H12O+ 1 160.0883 -6.7
160.1195 C11[13]CH15+ 1 160.1207 -7.69
161.0945 C11H13O+ 1 161.0961 -9.68
161.1314 C12H17+ 1 161.1325 -6.92
162.1004 C11H14O+ 1 162.1039 -21.59
162.135 C11[13]CH17+ 1 162.1364 -8.69
163.1108 C11H15O+ 1 163.1117 -5.92
164.1136 C10[13]CH15O+ 1 164.1156 -12.32
165.0687 C13H9+ 1 165.0699 -7.06
165.126 C11H17O+ 1 165.1274 -8.44
166.0757 C13H10+ 1 166.0777 -12.3
167.0845 C13H11+ 1 167.0855 -6.16
168.0913 C13H12+ 1 168.0934 -12
169.1001 C13H13+ 1 169.1012 -6.57
170.1055 C13H14+ 1 170.109 -20.43
171.0789 C12H11O+ 1 171.0804 -8.96
171.1158 C13H15+ 1 171.1168 -5.76
172.087 C11[13]CH11O+ 1 172.0843 15.58
172.1204 C12[13]CH15+ 1 172.1207 -2.19
173.0947 C12H13O+ 1 173.0961 -8.26
173.1315 C13H17+ 1 173.1325 -5.76
174.099 C11[13]CH13O+ 1 174.1 -5.71
174.1347 C12[13]CH17+ 1 174.1364 -9.5
175.1105 C12H15O+ 1 175.1117 -7.14
175.1466 C13H19+ 1 175.1481 -8.61
176.1146 C11[13]CH15O+ 1 176.1156 -6.16
177.126 C12H17O+ 1 177.1274 -8.08
178.0764 C14H10+ 1 178.0777 -7.25
178.1289 C11[13]CH17O+ 1 178.1313 -13.36
179.0842 C14H11+ 1 179.0855 -7.25
180.0913 C14H12+ 1 180.0934 -11.66
181.0998 C14H13+ 1 181.1012 -7.55
182.0683 C13H10O+ 1 182.0726 -23.45
182.1068 C14H14+ 1 182.109 -12.15
183.1153 C14H15+ 1 183.1168 -8.23
184.0872 C13H12O+ 1 184.0883 -5.7
184.1212 C13[13]CH15+ 1 184.1207 2.77
185.0944 C13H13O+ 1 185.0961 -8.96
185.1312 C14H17+ 1 185.1325 -6.64
186.1017 C13H14O+ 1 186.1039 -11.76
186.1369 C13[13]CH17+ 1 186.1364 2.84
187.1109 C13H15O+ 1 187.1117 -4.62
187.147 C14H19+ 1 187.1481 -6.29
188.1181 C12[13]CH15O+ 1 188.1156 12.87
188.1515 C13[13]CH19+ 1 188.152 -2.66
189.1264 C13H17O+ 1 189.1274 -5.39
189.162 C14H21+ 1 189.1638 -9.31
190.1321 C12[13]CH17O+ 1 190.1313 4.38
191.0845 C15H11+ 1 191.0855 -5.51
192.0926 C15H12+ 1 192.0934 -3.9
193.1001 C15H13+ 1 193.1012 -5.67
194.1074 C15H14+ 1 194.109 -8.21
195.1158 C15H15+ 1 195.1168 -5.13
196.0876 C14H12O+ 1 196.0883 -3.64
196.122 C15H16+ 1 196.1247 -13.36
197.0948 C14H13O+ 1 197.0961 -6.62
197.1312 C15H17+ 1 197.1325 -6.7
198.1017 C14H14O+ 1 198.1039 -11.2
198.1367 C14[13]CH17+ 1 198.1364 1.5
199.1099 C14H15O+ 1 199.1117 -9.38
199.1466 C15H19+ 1 199.1481 -7.46
200.118 C14H16O+ 1 200.1196 -8.01
200.1525 C14[13]CH19+ 1 200.152 2.21
201.1265 C14H17O+ 1 201.1274 -4.68
201.1615 C15H21+ 1 201.1638 -11.43
202.1329 C14H18O+ 1 202.1352 -11.5
203.1396 C14H19O+ 1 203.143 -16.86
204.0904 C16H12+ 1 204.0934 -14.4
205.1005 C16H13+ 1 205.1012 -3.31
206.1079 C16H14+ 1 206.109 -5.15
207.1156 C16H15+ 1 207.1168 -5.74
208.1231 C16H16+ 1 208.1247 -7.55
209.0963 C15H13O+ 1 209.0961 1.12
209.1315 C16H17+ 1 209.1325 -4.51
210.1016 C15H14O+ 1 210.1039 -10.83
210.1379 C16H18+ 1 210.1403 -11.56
211.111 C15H15O+ 1 211.1117 -3.44
211.1472 C16H19+ 1 211.1481 -4.56
212.1178 C15H16O+ 1 212.1196 -8.3
212.1512 C15[13]CH19+ 1 212.152 -3.83
213.1262 C15H17O+ 1 213.1274 -5.57
213.1622 C16H21+ 1 213.1638 -7.28
214.1336 C15H18O+ 1 214.1352 -7.67
214.1633 C15[13]CH21+ 1 214.1677 -20.29
215.1405 C15H19O+ 1 215.143 -11.75
215.1777 C16H23+ 1 215.1794 -8.15
216.1464 C14[13]CH19O+ 1 216.1469 -2.52
217.1572 C15H21O+ 1 217.1587 -6.82
219.117 C17H15+ 1 219.1168 0.77
220.1236 C17H16+ 1 220.1247 -4.85
221.1313 C17H17+ 1 221.1325 -5.2
222.1388 C17H18+ 1 222.1403 -6.58
223.1109 C16H15O+ 1 223.1117 -3.76
223.1471 C17H19+ 1 223.1481 -4.46
224.1197 C16H16O+ 1 224.1196 0.59
224.1549 C17H20+ 1 224.156 -4.79
225.1263 C16H17O+ 1 225.1274 -4.88
225.1627 C17H21+ 1 225.1638 -4.8
226.133 C16H18O+ 1 226.1352 -9.61
226.1689 C16[13]CH21+ 1 226.1677 5.6
227.1416 C16H19O+ 1 227.143 -6.33
227.1787 C17H23+ 1 227.1794 -3.01
228.1498 C16H20O+ 1 228.1509 -4.59
228.181 C16[13]CH23+ 1 228.1833 -10.34
229.1575 C16H21O+ 1 229.1587 -5.05
230.1592 C15[13]CH21O+ 1 230.1626 -14.76
233.131 C18H17+ 1 233.1325 -6.27
234.1369 C18H18+ 1 234.1403 -14.5
235.1483 C18H19+ 1 235.1481 0.9
236.1545 C18H20+ 1 236.156 -6.19
237.1264 C17H17O+ 1 237.1274 -4.22
237.1629 C18H21+ 1 237.1638 -3.67
238.1332 C17H18O+ 1 238.1352 -8.54
238.1691 C18H22+ 1 238.1716 -10.3
239.1413 C17H19O+ 1 239.143 -7.27
239.1756 C17[13]CH22+ 1 239.1755 0.33
240.1488 C17H20O+ 1 240.1509 -8.68
241.1568 C17H21O+ 1 241.1587 -7.92
242.162 C17H22O+ 1 242.1665 -18.52
243.1734 C17H23O+ 1 243.1743 -3.91
247.1474 C19H19+ 1 247.1481 -3
248.1532 C19H20+ 1 248.156 -11.04
249.1619 C19H21+ 1 249.1638 -7.73
251.1413 C18H19O+ 1 251.143 -6.96
251.178 C19H23+ 1 251.1794 -5.6
252.1469 C17[13]CH19O+ 1 252.1469 -0.16
252.1857 C19H24+ 1 252.1873 -6.11
253.1569 C18H21O+ 1 253.1587 -7.25
253.1938 C19H25+ 1 253.1951 -5.06
254.1642 C18H22O+ 1 254.1665 -9.16
254.1982 C18[13]CH25+ 1 254.199 -3.04
255.173 C18H23O+ 1 255.1743 -5.23
256.1776 C17[13]CH23O+ 1 256.1782 -2.6
257.1497 C17H21O2+ 1 257.1536 -15.16
257.1862 C18H25O+ 1 257.19 -14.84
262.1699 C20H22+ 1 262.1716 -6.6
265.1587 C19H21O+ 1 265.1587 0.18
266.1651 C19H22O+ 1 266.1665 -5.26
267.1714 C19H23O+ 1 267.1743 -11.11
267.2087 C20H27+ 1 267.2107 -7.56
268.1806 C19H24O+ 1 268.1822 -5.75
269.1887 C19H25O+ 1 269.19 -4.87
270.1938 C18[13]CH25O+ 1 270.1939 -0.49
271.2057 C19H27O+ 1 271.2056 0.17
272.2107 C18[13]CH27O+ 1 272.2095 4.39
277.196 C21H25+ 1 277.1951 3.32
280.1826 C20H24O+ 1 280.1822 1.46
281.1863 C20H25O+ 1 281.19 -13.23
283.1695 C19H23O2+ 1 283.1693 0.75
295.2062 C21H27O+ 1 295.2056 1.77
296.2092 C20[13]CH27O+ 1 296.2095 -1.2
298.1923 C20H26O2+ 1 298.1927 -1.5
299.1934 C20H27O2+ 1 299.2006 -23.79
313.2166 C21H29O2+ 1 313.2162 1.2
314.2186 C20[13]CH29O2+ 1 314.2201 -4.67
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
115.0537 5576 162
116.0613 1892 55
117.069 5952 173
118.0738 988 28
119.0848 15008 437
120.0881 1732 50
121.0639 9132 266
121.0997 4272 124
122.0673 848 24
122.1041 652 19
123.0797 7204 210
123.1167 640 18
124.0832 688 20
127.0529 1468 42
127.0743 824 24
128.061 14380 419
129.0688 18980 553
130.0755 6184 180
131.0845 29528 861
132.0559 1864 54
132.0879 3616 105
133.0639 9136 266
133.0999 18592 542
134.0696 1692 49
134.1034 2516 73
135.079 4628 135
135.116 4952 144
136.0839 540 15
136.119 488 14
137.0951 3092 90
141.0688 11964 349
142.0762 16356 477
143.0842 30812 898
144.057 920 26
144.0906 6164 179
145.0637 4660 135
145.0999 33644 981
146.0708 3308 96
146.1033 4012 117
147.0792 16224 473
147.1157 11940 348
148.0853 4348 126
148.12 1216 35
149.0948 15112 440
149.131 1604 46
150.0973 1888 55
150.134 316 9
151.1112 1316 38
152.0602 1120 32
153.0688 3860 112
154.0762 5356 156
155.0845 30564 891
156.091 10344 301
157.1002 34244 999
158.0713 5992 174
158.1039 5252 153
159.0795 6160 179
159.1155 25532 744
160.0872 4768 139
160.1195 3092 90
161.0945 21748 634
161.1314 3592 104
162.1004 5016 146
162.135 480 14
163.1108 24736 721
164.1136 2732 79
165.0687 4972 145
165.126 680 19
166.0757 3432 100
167.0845 8900 259
168.0913 6580 191
169.1001 27552 803
170.1055 7160 208
171.0789 6068 177
171.1158 24660 719
172.087 1132 33
172.1204 4412 128
173.0947 24244 707
173.1315 8456 246
174.099 4736 138
174.1347 1396 40
175.1105 24252 707
175.1466 1676 48
176.1146 3896 113
177.126 3296 96
178.0764 1228 35
178.1289 520 15
179.0842 5272 153
180.0913 4520 131
181.0998 15932 464
182.0683 444 12
182.1068 7216 210
183.1153 23424 683
184.0872 832 24
184.1212 5772 168
185.0944 3396 99
185.1312 12184 355
186.1017 1492 43
186.1369 2116 61
187.1109 5244 152
187.147 7540 219
188.1181 964 28
188.1515 1280 37
189.1264 3364 98
189.162 340 9
190.1321 636 18
191.0845 1340 39
192.0926 3144 91
193.1001 5616 163
194.1074 3220 93
195.1158 17900 522
196.0876 836 24
196.122 9336 272
197.0948 1996 58
197.1312 16972 495
198.1017 1452 42
198.1367 4732 138
199.1099 5768 168
199.1466 5376 156
200.118 3048 88
200.1525 860 25
201.1265 5160 150
201.1615 1328 38
202.1329 1400 40
203.1396 760 22
204.0904 392 11
205.1005 1292 37
206.1079 2868 83
207.1156 5552 161
208.1231 3420 99
209.0963 580 16
209.1315 10456 305
210.1016 1276 37
210.1379 4748 138
211.111 3636 106
211.1472 18716 546
212.1178 2720 79
212.1512 4172 121
213.1262 8240 240
213.1622 4264 124
214.1336 3704 108
214.1633 1064 31
215.1405 3168 92
215.1777 740 21
216.1464 752 21
217.1572 588 17
219.117 720 21
220.1236 1556 45
221.1313 5380 156
222.1388 4184 122
223.1109 636 18
223.1471 3544 103
224.1197 1264 36
224.1549 2680 78
225.1263 5304 154
225.1627 10096 294
226.133 2112 61
226.1689 3140 91
227.1416 4380 127
227.1787 3812 111
228.1498 5812 169
228.181 544 15
229.1575 5080 148
230.1592 1240 36
233.131 1212 35
234.1369 1220 35
235.1483 2508 73
236.1545 1448 42
237.1264 724 21
237.1629 8484 247
238.1332 628 18
238.1691 3160 92
239.1413 4116 120
239.1756 936 27
240.1488 2532 73
241.1568 1476 43
242.162 536 15
243.1734 2016 58
247.1474 1200 35
248.1532 964 28
249.1619 1116 32
251.1413 1908 55
251.178 4380 127
252.1469 640 18
252.1857 2672 77
253.1569 3808 111
253.1938 6620 193
254.1642 2896 84
254.1982 1492 43
255.173 5072 147
256.1776 1024 29
257.1497 348 10
257.1862 372 10
262.1699 1020 29
265.1587 1644 47
266.1651 1392 40
267.1714 1084 31
267.2087 344 10
268.1806 1524 44
269.1887 3276 95
270.1938 960 28
271.2057 1280 37
272.2107 432 12
277.196 1080 31
280.1826 1468 42
281.1863 688 20
283.1695 596 17
295.2062 2512 73
296.2092 692 20
298.1923 1156 33
299.1934 544 15
313.2166 2104 61
314.2186 792 23
//
