ACCESSION: MSBNK-Athens_Univ-AU282705
RECORD_TITLE: Dydrogesterone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.683 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: splash10-054o-0910000000-117eccd4be97e5880323
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -4.03
116.0605 C9H8+ 1 116.0621 -13.78
117.069 C9H9+ 1 117.0699 -7.89
118.0726 C8[13]CH9+ 1 118.0738 -9.86
119.0485 C8H7O+ 1 119.0491 -5.39
119.0848 C9H11+ 1 119.0855 -5.85
120.0879 C8[13]CH11+ 1 120.0894 -12.48
121.0639 C8H9O+ 1 121.0648 -7.39
121.0997 C9H13+ 1 121.1012 -12.02
122.0678 C7[13]CH9O+ 1 122.0687 -7.63
123.0793 C8H11O+ 1 123.0804 -9.61
124.0847 C7[13]CH11O+ 1 124.0843 3.19
126.0451 C10H6+ 1 126.0464 -10.69
127.0534 C10H7+ 1 127.0542 -6.55
128.0612 C10H8+ 1 128.0621 -6.96
129.0686 C10H9+ 1 129.0699 -9.91
130.0757 C10H10+ 1 130.0777 -15.13
131.048 C9H7O+ 1 131.0491 -8.75
131.0844 C10H11+ 1 131.0855 -8.55
132.0552 C9H8O+ 1 132.057 -13.08
132.0881 C9[13]CH11+ 1 132.0894 -9.77
133.0635 C9H9O+ 1 133.0648 -9.6
133.1001 C10H13+ 1 133.1012 -8.06
134.0711 C9H10O+ 1 134.0726 -11.5
134.1037 C9[13]CH13+ 1 134.1051 -10.41
135.0795 C9H11O+ 1 135.0804 -7.11
135.116 C10H15+ 1 135.1168 -5.82
137.0952 C9H13O+ 1 137.0961 -6.71
141.0687 C11H9+ 1 141.0699 -8.23
142.0762 C11H10+ 1 142.0777 -10.72
143.0841 C11H11+ 1 143.0855 -10.19
144.0556 C10H8O+ 1 144.057 -9.26
144.0908 C11H12+ 1 144.0934 -17.94
145.0634 C10H9O+ 1 145.0648 -9.39
145.0999 C11H13+ 1 145.1012 -8.56
146.0711 C10H10O+ 1 146.0726 -10.19
146.1038 C10[13]CH13+ 1 146.1051 -8.47
147.0792 C10H11O+ 1 147.0804 -8.33
147.1153 C11H15+ 1 147.1168 -10.3
148.0862 C10H12O+ 1 148.0883 -13.91
148.1193 C10[13]CH15+ 1 148.1207 -9.98
149.0949 C10H13O+ 1 149.0961 -8.29
150.0987 C9[13]CH13O+ 1 150.1 -8.43
152.0614 C12H8+ 1 152.0621 -4.32
153.0681 C12H9+ 1 153.0699 -11.63
154.0761 C12H10+ 1 154.0777 -10.19
155.0843 C12H11+ 1 155.0855 -8.09
156.0914 C12H12+ 1 156.0934 -12.47
157.0636 C11H9O+ 1 157.0648 -7.9
157.0995 C12H13+ 1 157.1012 -10.7
158.0711 C11H10O+ 1 158.0726 -9.54
158.1039 C11[13]CH13+ 1 158.1051 -7.46
159.0791 C11H11O+ 1 159.0804 -8.74
159.1157 C12H15+ 1 159.1168 -6.97
160.0866 C11H12O+ 1 160.0883 -10.49
161.0949 C11H13O+ 1 161.0961 -7.55
161.1305 C12H17+ 1 161.1325 -12.05
162.1002 C10[13]CH13O+ 1 162.1 1.23
163.1105 C11H15O+ 1 163.1117 -7.54
164.1139 C10[13]CH15O+ 1 164.1156 -10.63
165.0686 C13H9+ 1 165.0699 -7.63
166.0756 C13H10+ 1 166.0777 -12.79
167.0841 C13H11+ 1 167.0855 -8.49
168.0917 C13H12+ 1 168.0934 -10.05
169.0997 C13H13+ 1 169.1012 -8.44
170.0717 C12H10O+ 1 170.0726 -5.27
170.1057 C13H14+ 1 170.109 -19.17
171.0791 C12H11O+ 1 171.0804 -7.92
171.1155 C13H15+ 1 171.1168 -8.03
172.0875 C12H12O+ 1 172.0883 -4.27
173.0945 C12H13O+ 1 173.0961 -9.14
173.1314 C13H17+ 1 173.1325 -6.4
174.1002 C12H14O+ 1 174.1039 -21.31
175.1103 C12H15O+ 1 175.1117 -8.37
175.1479 C13H19+ 1 175.1481 -1.4
177.0684 C14H9+ 1 177.0699 -8.35
177.1284 C12H17O+ 1 177.1274 5.47
178.0761 C14H10+ 1 178.0777 -9.04
179.0841 C14H11+ 1 179.0855 -8.2
180.0917 C14H12+ 1 180.0934 -9.35
181.0997 C14H13+ 1 181.1012 -8.06
182.0716 C13H10O+ 1 182.0726 -5.85
182.1063 C14H14+ 1 182.109 -14.9
183.0797 C13H11O+ 1 183.0804 -3.92
183.1154 C14H15+ 1 183.1168 -7.64
184.0865 C13H12O+ 1 184.0883 -9.72
184.1212 C14H16+ 1 184.1247 -18.5
185.0948 C13H13O+ 1 185.0961 -7.22
185.1307 C14H17+ 1 185.1325 -9.87
186.1025 C13H14O+ 1 186.1039 -7.86
186.1366 C14H18+ 1 186.1403 -20.01
187.1117 C13H15O+ 1 187.1117 -0.08
187.1472 C14H19+ 1 187.1481 -5.21
188.1179 C13H16O+ 1 188.1196 -9.05
188.1518 C13[13]CH19+ 1 188.152 -1.01
189.1275 C13H17O+ 1 189.1274 0.6
191.0844 C15H11+ 1 191.0855 -5.81
192.0912 C15H12+ 1 192.0934 -11.45
193.0992 C15H13+ 1 193.1012 -10.07
194.1069 C15H14+ 1 194.109 -10.66
195.0804 C14H11O+ 1 195.0804 -0.42
195.1155 C15H15+ 1 195.1168 -6.92
196.0868 C14H12O+ 1 196.0883 -7.44
196.1218 C15H16+ 1 196.1247 -14.71
197.0955 C14H13O+ 1 197.0961 -2.79
197.1306 C15H17+ 1 197.1325 -9.28
198.1013 C14H14O+ 1 198.1039 -13.38
198.1365 C14[13]CH17+ 1 198.1364 0.65
199.1104 C14H15O+ 1 199.1117 -6.64
199.1458 C15H19+ 1 199.1481 -11.9
200.1177 C14H16O+ 1 200.1196 -9.54
200.1523 C14[13]CH19+ 1 200.152 1.49
201.1262 C14H17O+ 1 201.1274 -5.9
201.163 C15H21+ 1 201.1638 -4.02
202.1304 C14H18O+ 1 202.1352 -23.71
203.0877 C16H11+ 1 203.0855 10.53
204.0917 C16H12+ 1 204.0934 -8.15
205.1002 C16H13+ 1 205.1012 -4.6
206.1068 C16H14+ 1 206.109 -10.81
207.1156 C16H15+ 1 207.1168 -5.71
208.1225 C16H16+ 1 208.1247 -10.27
209.0945 C15H13O+ 1 209.0961 -7.57
209.131 C16H17+ 1 209.1325 -7.23
210.1029 C15H14O+ 1 210.1039 -4.85
210.1376 C16H18+ 1 210.1403 -12.8
211.111 C15H15O+ 1 211.1117 -3.68
211.1465 C16H19+ 1 211.1481 -7.71
212.118 C15H16O+ 1 212.1196 -7.54
212.1515 C15[13]CH19+ 1 212.152 -2.64
213.1264 C15H17O+ 1 213.1274 -4.87
213.1625 C16H21+ 1 213.1638 -5.89
214.1326 C15H18O+ 1 214.1352 -12.37
215.1413 C15H19O+ 1 215.143 -8.24
216.1476 C15H20O+ 1 216.1509 -14.89
218.1074 C17H14+ 1 218.109 -7.46
219.1156 C17H15+ 1 219.1168 -5.66
220.1237 C17H16+ 1 220.1247 -4.39
221.131 C17H17+ 1 221.1325 -6.73
222.1393 C17H18+ 1 222.1403 -4.71
223.1104 C16H15O+ 1 223.1117 -6.16
223.1477 C17H19+ 1 223.1481 -1.86
224.1197 C16H16O+ 1 224.1196 0.72
224.1534 C17H20+ 1 224.156 -11.44
225.1261 C16H17O+ 1 225.1274 -5.53
225.1626 C17H21+ 1 225.1638 -5.34
226.1314 C16H18O+ 1 226.1352 -16.99
226.1675 C17H22+ 1 226.1716 -18.13
227.1416 C16H19O+ 1 227.143 -6.31
227.1777 C17H23+ 1 227.1794 -7.53
228.1496 C16H20O+ 1 228.1509 -5.58
229.1547 C16H21O+ 1 229.1587 -17.54
232.1226 C18H16+ 1 232.1247 -8.79
233.1312 C18H17+ 1 233.1325 -5.67
234.14 C18H18+ 1 234.1403 -1.1
235.1469 C18H19+ 1 235.1481 -5.1
236.1553 C18H20+ 1 236.156 -2.71
237.1284 C17H17O+ 1 237.1274 4.07
237.1634 C18H21+ 1 237.1638 -1.77
238.134 C17H18O+ 1 238.1352 -5.29
238.1687 C18H22+ 1 238.1716 -12.14
239.1423 C17H19O+ 1 239.143 -3.2
240.1503 C17H20O+ 1 240.1509 -2.48
241.156 C17H21O+ 1 241.1587 -11.28
247.1479 C19H19+ 1 247.1481 -0.88
248.1515 C18[13]CH19+ 1 248.152 -2.09
249.1601 C19H21+ 1 249.1638 -14.59
251.1422 C18H19O+ 1 251.143 -3.15
251.1779 C19H23+ 1 251.1794 -6.05
252.1866 C19H24+ 1 252.1873 -2.67
253.159 C18H21O+ 1 253.1587 1.08
253.1929 C19H25+ 1 253.1951 -8.79
254.1652 C18H22O+ 1 254.1665 -5.08
255.1747 C18H23O+ 1 255.1743 1.21
256.1778 C18H24O+ 1 256.1822 -16.92
265.1583 C19H21O+ 1 265.1587 -1.57
266.1661 C19H22O+ 1 266.1665 -1.66
283.1672 C19H23O2+ 1 283.1693 -7.39
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
115.0538 9868 318
116.0605 3580 115
117.069 8824 284
118.0726 1268 40
119.0485 648 20
119.0848 10240 330
120.0879 1340 43
121.0639 5644 181
121.0997 1288 41
122.0678 712 22
123.0793 4372 140
124.0847 532 17
126.0451 436 14
127.0534 2168 69
128.0612 26152 843
129.0686 29404 947
130.0757 9532 307
131.048 2644 85
131.0844 30988 999
132.0552 2876 92
132.0881 3152 101
133.0635 8632 278
133.1001 10284 331
134.0711 2040 65
134.1037 1088 35
135.0795 2256 72
135.116 1828 58
137.0952 1164 37
141.0687 21976 708
142.0762 25052 807
143.0841 27352 881
144.0556 1600 51
144.0908 5808 187
145.0634 6904 222
145.0999 20768 669
146.0711 5496 177
146.1038 2384 76
147.0792 10716 345
147.1153 4804 154
148.0862 5192 167
148.1193 596 19
149.0949 6808 219
150.0987 880 28
152.0614 2696 86
153.0681 9724 313
154.0761 9872 318
155.0843 27628 890
156.0914 12520 403
157.0636 2836 91
157.0995 18456 594
158.0711 6392 206
158.1039 3484 112
159.0791 6728 216
159.1157 10244 330
160.0866 4444 143
161.0949 10040 323
161.1305 856 27
162.1002 2036 65
163.1105 8696 280
164.1139 1220 39
165.0686 11324 365
166.0756 7596 244
167.0841 15628 503
168.0917 9288 299
169.0997 22180 715
170.0717 680 21
170.1057 6176 199
171.0791 2244 72
171.1155 10028 323
172.0875 984 31
173.0945 9136 294
173.1314 2524 81
174.1002 2116 68
175.1103 6240 201
175.1479 676 21
177.0684 364 11
177.1284 480 15
178.0761 3744 120
179.0841 7964 256
180.0917 5784 186
181.0997 16144 520
182.0716 704 22
182.1063 9288 299
183.0797 1356 43
183.1154 12128 390
184.0865 1048 33
184.1212 3580 115
185.0948 3784 121
185.1307 4604 148
186.1025 1432 46
186.1366 1344 43
187.1117 1724 55
187.1472 2616 84
188.1179 604 19
188.1518 400 12
189.1275 876 28
191.0844 2680 86
192.0912 3616 116
193.0992 5816 187
194.1069 3852 124
195.0804 948 30
195.1155 10980 353
196.0868 724 23
196.1218 6036 194
197.0955 2152 69
197.1306 7412 238
198.1013 1936 62
198.1365 1760 56
199.1104 3084 99
199.1458 2124 68
200.1177 2460 79
200.1523 344 11
201.1262 1352 43
201.163 344 11
202.1304 404 13
203.0877 524 16
204.0917 724 23
205.1002 2704 87
206.1068 3136 101
207.1156 4784 154
208.1225 1720 55
209.0945 1076 34
209.131 7192 231
210.1029 828 26
210.1376 2604 83
211.111 2484 80
211.1465 5660 182
212.118 2284 73
212.1515 1528 49
213.1264 5724 184
213.1625 1344 43
214.1326 2260 72
215.1413 1076 34
216.1476 420 13
218.1074 532 17
219.1156 1192 38
220.1237 1108 35
221.131 2364 76
222.1393 1912 61
223.1104 684 22
223.1477 2316 74
224.1197 1032 33
224.1534 920 29
225.1261 1816 58
225.1626 2000 64
226.1314 1152 37
226.1675 780 25
227.1416 3068 98
227.1777 848 27
228.1496 1736 55
229.1547 744 23
232.1226 404 13
233.1312 1052 33
234.14 564 18
235.1469 896 28
236.1553 584 18
237.1284 608 19
237.1634 2680 86
238.134 824 26
238.1687 1268 40
239.1423 1744 56
240.1503 1088 35
241.156 688 22
247.1479 1184 38
248.1515 320 10
249.1601 368 11
251.1422 1068 34
251.1779 644 20
252.1866 612 19
253.159 1548 49
253.1929 856 27
254.1652 1388 44
255.1747 1000 32
256.1778 484 15
265.1583 1312 42
266.1661 632 20
283.1672 356 11
//