ACCESSION: MSBNK-Athens_Univ-AU282706
RECORD_TITLE: Dydrogesterone; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.8 eV
AC$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 10.151 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$FOCUSED_ION: BASE_PEAK 313.2165
MS$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: splash10-03dj-0942000000-c1eb220f9fe81996722f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0172 C3H3O+ 1 55.0178 -12.26
55.0536 C4H7+ 1 55.0542 -10.91
57.0328 C3H5O+ 1 57.0335 -12.56
67.054 C5H7+ 1 67.0542 -4.06
69.0698 C5H9+ 1 69.0699 -1.1
79.0538 C6H7+ 1 79.0542 -5.81
81.0698 C6H9+ 1 81.0699 -1.31
83.0492 C5H7O+ 1 83.0491 0.69
91.0543 C7H7+ 1 91.0542 0.45
93.0701 C7H9+ 1 93.0699 2.87
95.0492 C6H7O+ 1 95.0491 0.19
95.0868 C7H11+ 1 95.0855 13.43
105.0713 C8H9+ 1 105.0699 13.88
107.0494 C7H7O+ 1 107.0491 2.06
107.087 C8H11+ 1 107.0855 13.3
109.0653 C7H9O+ 1 109.0648 4.98
115.0539 C9H7+ 1 115.0542 -3.12
116.0598 C9H8+ 1 116.0621 -19.21
117.069 C9H9+ 1 117.0699 -7.9
118.0734 C8[13]CH9+ 1 118.0738 -3.44
119.0849 C9H11+ 1 119.0855 -5.3
121.064 C8H9O+ 1 121.0648 -6.52
121.1006 C9H13+ 1 121.1012 -4.87
123.0802 C8H11O+ 1 123.0804 -1.98
123.1164 C9H15+ 1 123.1168 -3.69
125.0948 C8H13O+ 1 125.0961 -10.31
128.0619 C10H8+ 1 128.0621 -0.88
129.0693 C10H9+ 1 129.0699 -4.6
131.0849 C10H11+ 1 131.0855 -4.7
132.0891 C9[13]CH11+ 1 132.0894 -2.58
133.0644 C9H9O+ 1 133.0648 -2.95
133.1003 C10H13+ 1 133.1012 -6.29
134.1035 C9[13]CH13+ 1 134.1051 -11.67
135.0797 C9H11O+ 1 135.0804 -5.51
135.1168 C10H15+ 1 135.1168 -0.52
136.0844 C8[13]CH11O+ 1 136.0843 0.19
136.1199 C9[13]CH15+ 1 136.1207 -6.01
137.0943 C9H13O+ 1 137.0961 -12.9
137.1309 C10H17+ 1 137.1325 -11.65
141.0684 C11H9+ 1 141.0699 -10.58
142.0763 C11H10+ 1 142.0777 -9.67
143.0846 C11H11+ 1 143.0855 -6.69
144.0907 C11H12+ 1 144.0934 -18.33
145.0624 C10H9O+ 1 145.0648 -16.55
145.1002 C11H13+ 1 145.1012 -6.46
146.104 C10[13]CH13+ 1 146.1051 -7.5
147.0795 C10H11O+ 1 147.0804 -6.43
147.1159 C11H15+ 1 147.1168 -6.14
148.0848 C9[13]CH11O+ 1 148.0843 3.1
148.1179 C10[13]CH15+ 1 148.1207 -19.01
149.0954 C10H13O+ 1 149.0961 -4.94
149.1314 C11H17+ 1 149.1325 -7.29
150.1009 C9[13]CH13O+ 1 150.1 5.82
151.1111 C10H15O+ 1 151.1117 -4.34
153.0674 C12H9+ 1 153.0699 -16.01
155.0843 C12H11+ 1 155.0855 -7.77
156.0922 C12H12+ 1 156.0934 -7.66
157.0619 C11H9O+ 1 157.0648 -18.67
157.1002 C12H13+ 1 157.1012 -6.34
158.1059 C11[13]CH13+ 1 158.1051 5.2
159.0792 C11H11O+ 1 159.0804 -7.83
159.1159 C12H15+ 1 159.1168 -5.67
160.1198 C11[13]CH15+ 1 160.1207 -6.07
161.0954 C11H13O+ 1 161.0961 -4.36
161.1315 C12H17+ 1 161.1325 -5.77
162.0987 C10[13]CH13O+ 1 162.1 -8.22
163.111 C11H15O+ 1 163.1117 -4.8
163.1482 C12H19+ 1 163.1481 0.25
164.1143 C10[13]CH15O+ 1 164.1156 -8
165.0675 C13H9+ 1 165.0699 -14.68
167.0843 C13H11+ 1 167.0855 -7.12
168.0907 C13H12+ 1 168.0934 -15.81
169.1011 C13H13+ 1 169.1012 -0.72
170.1061 C13H14+ 1 170.109 -16.81
171.0807 C12H11O+ 1 171.0804 1.24
171.1159 C13H15+ 1 171.1168 -5.14
172.0853 C12H12O+ 1 172.0883 -17.34
172.1194 C12[13]CH15+ 1 172.1207 -7.89
173.0953 C12H13O+ 1 173.0961 -4.54
173.1313 C13H17+ 1 173.1325 -6.8
174.1357 C12[13]CH17+ 1 174.1364 -3.82
175.1115 C12H15O+ 1 175.1117 -1.66
175.1477 C13H19+ 1 175.1481 -2.25
176.1155 C11[13]CH15O+ 1 176.1156 -1.04
176.1507 C12[13]CH19+ 1 176.152 -7.5
177.1264 C12H17O+ 1 177.1274 -5.45
179.0855 C14H11+ 1 179.0855 -0.43
181.1005 C14H13+ 1 181.1012 -3.95
182.1075 C14H14+ 1 182.109 -8.14
183.116 C14H15+ 1 183.1168 -4.45
184.0877 C13H12O+ 1 184.0883 -3.01
184.1195 C13[13]CH15+ 1 184.1207 -6.91
185.0954 C13H13O+ 1 185.0961 -3.68
185.1319 C14H17+ 1 185.1325 -3.17
186.1 C13H14O+ 1 186.1039 -21.1
186.1357 C13[13]CH17+ 1 186.1364 -3.52
187.1109 C13H15O+ 1 187.1117 -4.34
187.147 C14H19+ 1 187.1481 -5.79
188.1167 C13H16O+ 1 188.1196 -15.44
188.1525 C13[13]CH19+ 1 188.152 2.69
189.1269 C13H17O+ 1 189.1274 -2.5
189.1607 C14H21+ 1 189.1638 -16.16
190.1304 C12[13]CH17O+ 1 190.1313 -4.83
191.1421 C13H19O+ 1 191.143 -4.94
193.0997 C15H13+ 1 193.1012 -7.86
194.1047 C15H14+ 1 194.109 -22.06
195.1158 C15H15+ 1 195.1168 -5.03
196.1221 C15H16+ 1 196.1247 -12.78
197.0953 C14H13O+ 1 197.0961 -3.8
197.1324 C15H17+ 1 197.1325 -0.18
198.1369 C14[13]CH17+ 1 198.1364 2.52
199.1111 C14H15O+ 1 199.1117 -3.31
199.1471 C15H19+ 1 199.1481 -5.3
200.1185 C14H16O+ 1 200.1196 -5.34
200.1539 C14[13]CH19+ 1 200.152 9.34
201.1267 C14H17O+ 1 201.1274 -3.43
201.1637 C15H21+ 1 201.1638 -0.47
202.1303 C14H18O+ 1 202.1352 -24.27
202.1635 C14[13]CH21+ 1 202.1677 -20.51
203.1417 C14H19O+ 1 203.143 -6.78
203.1809 C15H23+ 1 203.1794 7.38
204.1439 C13[13]CH19O+ 1 204.1469 -15.13
205.1025 C16H13+ 1 205.1012 6.29
206.1085 C16H14+ 1 206.109 -2.67
207.1167 C16H15+ 1 207.1168 -0.54
208.1219 C16H16+ 1 208.1247 -13.29
209.1312 C16H17+ 1 209.1325 -6.29
210.1375 C16H18+ 1 210.1403 -13.14
211.11 C15H15O+ 1 211.1117 -8.31
211.1496 C16H19+ 1 211.1481 6.94
212.1191 C14[13]CH15O+ 1 212.1156 16.08
213.1264 C15H17O+ 1 213.1274 -4.78
213.1635 C16H21+ 1 213.1638 -1.09
215.1416 C15H19O+ 1 215.143 -6.77
215.1786 C16H23+ 1 215.1794 -3.85
217.1541 C15H21O+ 1 217.1587 -21.3
219.1152 C17H15+ 1 219.1168 -7.28
221.1327 C17H17+ 1 221.1325 1.12
222.1367 C17H18+ 1 222.1403 -16.13
223.1481 C17H19+ 1 223.1481 -0.02
225.1269 C16H17O+ 1 225.1274 -2.28
225.1622 C17H21+ 1 225.1638 -6.94
226.1297 C15[13]CH17O+ 1 226.1313 -7.05
226.1688 C16[13]CH21+ 1 226.1677 4.88
227.1417 C16H19O+ 1 227.143 -5.76
227.1796 C17H23+ 1 227.1794 0.67
228.1821 C16[13]CH23+ 1 228.1833 -5.53
229.1572 C16H21O+ 1 229.1587 -6.4
233.131 C18H17+ 1 233.1325 -6.48
234.1394 C18H18+ 1 234.1403 -3.66
235.148 C18H19+ 1 235.1481 -0.42
236.155 C18H20+ 1 236.156 -4.17
237.1646 C18H21+ 1 237.1638 3.44
238.1679 C17[13]CH21+ 1 238.1677 0.74
239.1419 C17H19O+ 1 239.143 -4.65
239.1787 C18H23+ 1 239.1794 -3.24
240.1475 C17H20O+ 1 240.1509 -13.92
241.1592 C17H21O+ 1 241.1587 2.05
243.1745 C17H23O+ 1 243.1743 0.53
245.19 C17H25O+ 1 245.19 -0.15
246.1937 C16[13]CH25O+ 1 246.1939 -0.66
247.198 C15[13]C2H25O+ 1 247.1973 2.89
248.1537 C19H20+ 1 248.156 -9.05
249.1641 C19H21+ 1 249.1638 1.12
251.1779 C19H23+ 1 251.1794 -6.25
253.1579 C18H21O+ 1 253.1587 -3.08
253.194 C19H25+ 1 253.1951 -4.28
254.1655 C18H22O+ 1 254.1665 -3.94
255.1742 C18H23O+ 1 255.1743 -0.46
257.1872 C18H25O+ 1 257.19 -10.92
266.1657 C19H22O+ 1 266.1665 -3.24
267.1744 C19H23O+ 1 267.1743 0.39
267.2092 C20H27+ 1 267.2107 -5.65
270.1921 C19H26O+ 1 270.1978 -21.12
277.1946 C21H25+ 1 277.1951 -1.75
278.1952 C20[13]CH25+ 1 278.199 -13.44
284.1763 C19H24O2+ 1 284.1771 -2.92
285.183 C19H25O2+ 1 285.1849 -6.7
295.2048 C21H27O+ 1 295.2056 -2.85
296.2111 C20[13]CH27O+ 1 296.2095 5.1
311.1973 C21H27O2+ 1 311.2006 -10.32
313.2169 C21H29O2+ 1 313.2162 2.32
314.2201 C20[13]CH29O2+ 1 314.2201 -0.04
315.2227 C19[13]C2H29O2+ 1 315.2235 -2.44
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
55.0172 560 12
55.0536 484 11
57.0328 432 9
67.054 1564 36
69.0698 556 12
79.0538 1612 37
81.0698 1916 44
83.0492 2872 66
91.0543 1536 35
93.0701 1208 27
95.0492 328 7
95.0868 860 19
105.0713 924 21
107.0494 1440 33
107.087 432 9
109.0653 3792 87
115.0539 872 20
116.0598 396 9
117.069 3484 80
118.0734 424 9
119.0849 3468 79
121.064 1208 27
121.1006 1492 34
123.0802 2572 59
123.1164 1856 42
125.0948 1540 35
128.0619 688 15
129.0693 3804 87
131.0849 8824 203
132.0891 672 15
133.0644 1404 32
133.1003 8460 195
134.1035 660 15
135.0797 7572 174
135.1168 3328 76
136.0844 564 13
136.1199 432 9
137.0943 1132 26
137.1309 1308 30
141.0684 1320 30
142.0763 1032 23
143.0846 5536 127
144.0907 1316 30
145.0624 456 10
145.1002 7496 172
146.104 792 18
147.0795 2420 55
147.1159 3104 71
148.0848 436 10
148.1179 380 8
149.0954 5520 127
149.1314 1524 35
150.1009 592 13
151.1111 1052 24
153.0674 584 13
155.0843 2344 54
156.0922 1028 23
157.0619 560 12
157.1002 7204 166
158.1059 904 20
159.0792 2304 53
159.1159 8948 206
160.1198 980 22
161.0954 4084 94
161.1315 1768 40
162.0987 744 17
163.111 4112 94
163.1482 628 14
164.1143 532 12
165.0675 732 16
167.0843 1116 25
168.0907 532 12
169.1011 2332 53
170.1061 744 17
171.0807 368 8
171.1159 6268 144
172.0853 340 7
172.1194 1268 29
173.0953 1340 30
173.1313 3752 86
174.1357 460 10
175.1115 2812 64
175.1477 2216 51
176.1155 424 9
176.1507 400 9
177.1264 640 14
179.0855 676 15
181.1005 2088 48
182.1075 572 13
183.116 4592 105
184.0877 352 8
184.1195 944 21
185.0954 1324 30
185.1319 8860 204
186.1 472 10
186.1357 1404 32
187.1109 2280 52
187.147 5016 115
188.1167 868 20
188.1525 688 15
189.1269 2948 67
189.1607 332 7
190.1304 468 10
191.1421 584 13
193.0997 872 20
194.1047 416 9
195.1158 2224 51
196.1221 740 17
197.0953 704 16
197.1324 3308 76
198.1369 696 16
199.1111 944 21
199.1471 3672 84
200.1185 308 7
200.1539 872 20
201.1267 1756 40
201.1637 1228 28
202.1303 592 13
202.1635 328 7
203.1417 1084 25
203.1809 420 9
204.1439 308 7
205.1025 388 8
206.1085 540 12
207.1167 2020 46
208.1219 1044 24
209.1312 2112 48
210.1375 712 16
211.11 988 22
211.1496 1340 30
212.1191 304 7
213.1264 1516 34
213.1635 1312 30
215.1416 1004 23
215.1786 516 11
217.1541 412 9
219.1152 348 8
221.1327 1728 39
222.1367 676 15
223.1481 1380 31
225.1269 1544 35
225.1622 2864 66
226.1297 508 11
226.1688 512 11
227.1417 940 21
227.1796 6164 142
228.1821 864 19
229.1572 444 10
233.131 356 8
234.1394 376 8
235.148 1684 38
236.155 820 18
237.1646 3152 72
238.1679 776 17
239.1419 1300 29
239.1787 740 17
240.1475 424 9
241.1592 636 14
243.1745 812 18
245.19 26564 612
246.1937 4800 110
247.198 624 14
248.1537 1076 24
249.1641 1268 29
251.1779 736 16
253.1579 880 20
253.194 952 21
254.1655 516 11
255.1742 572 13
257.1872 336 7
266.1657 1084 25
267.1744 1532 35
267.2092 616 14
270.1921 372 8
277.1946 2668 61
278.1952 676 15
284.1763 312 7
285.183 304 7
295.2048 8564 197
296.2111 1456 33
311.1973 300 6
313.2169 43312 999
314.2201 10436 240
315.2227 1060 24
//
