ACCESSION: MSBNK-Athens_Univ-AU280805
RECORD_TITLE: Drospirenone; 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 2808
CH$NAME: Drospirenone
CH$NAME: (1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5`-oxolane]-2`,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H30O3
CH$EXACT_MASS: 366.2194948
CH$SMILES: [H][C@@]12[C@@H]3C[C@@H]3[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H]2C[C@H]2C2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
CH$LINK: CAS
67392-87-4
CH$LINK: CHEBI
50838
CH$LINK: KEGG
D03917
CH$LINK: PUBCHEM
CID:68873
CH$LINK: INCHIKEY
METQSPRSQINEEU-HXCATZOESA-N
CH$LINK: CHEMSPIDER
62105
CH$LINK: COMPTOX
DTXSID7046465
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 9.537 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$FOCUSED_ION: BASE_PEAK 367.2267
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2268
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: splash10-055f-0910000000-ec23a59e888423513f12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.43
116.0608 C9H8+ 1 116.0621 -10.59
117.069 C9H9+ 1 117.0699 -7.54
119.0848 C9H11+ 1 119.0855 -6.03
120.0875 C8[13]CH11+ 1 120.0894 -16.03
121.064 C8H9O+ 1 121.0648 -6.83
121.1001 C9H13+ 1 121.1012 -8.85
122.0664 C7[13]CH9O+ 1 122.0687 -18.88
123.0796 C8H11O+ 1 123.0804 -6.71
124.0822 C7[13]CH11O+ 1 124.0843 -16.89
125.0585 C7H9O2+ 1 125.0597 -9.81
127.0534 C10H7+ 1 127.0542 -6.74
128.061 C10H8+ 1 128.0621 -8.21
129.0686 C10H9+ 1 129.0699 -10.15
130.0753 C10H10+ 1 130.0777 -18.62
131.0844 C10H11+ 1 131.0855 -8.5
132.0551 C9H8O+ 1 132.057 -13.82
132.0882 C9[13]CH11+ 1 132.0894 -9.13
133.0638 C9H9O+ 1 133.0648 -7.17
133.0999 C10H13+ 1 133.1012 -9.68
134.0712 C9H10O+ 1 134.0726 -10.79
134.1041 C9[13]CH13+ 1 134.1051 -7.56
135.0791 C9H11O+ 1 135.0804 -10.25
135.1162 C10H15+ 1 135.1168 -4.44
137.0605 C8H9O2+ 1 137.0597 5.51
137.0942 C9H13O+ 1 137.0961 -13.54
141.0686 C11H9+ 1 141.0699 -8.9
142.0763 C11H10+ 1 142.0777 -9.97
143.0843 C11H11+ 1 143.0855 -8.62
144.0564 C10H8O+ 1 144.057 -3.58
144.0902 C11H12+ 1 144.0934 -21.76
145.0633 C10H9O+ 1 145.0648 -10.16
145.1 C11H13+ 1 145.1012 -8.28
146.0707 C10H10O+ 1 146.0726 -13.27
146.1046 C10[13]CH13+ 1 146.1051 -3.11
147.0791 C10H11O+ 1 147.0804 -9.18
147.1157 C11H15+ 1 147.1168 -7.38
148.0843 C9[13]CH11O+ 1 148.0843 -0.15
148.1182 C10[13]CH15+ 1 148.1207 -17.36
149.0943 C10H13O+ 1 149.0961 -12.12
150.0982 C9[13]CH13O+ 1 150.1 -11.63
151.0741 C9H11O2+ 1 151.0754 -8.49
152.0612 C12H8+ 1 152.0621 -5.58
153.0678 C12H9+ 1 153.0699 -13.36
154.0759 C12H10+ 1 154.0777 -11.77
155.084 C12H11+ 1 155.0855 -9.55
156.0914 C12H12+ 1 156.0934 -12.5
157.0996 C12H13+ 1 157.1012 -10.32
158.0715 C11H10O+ 1 158.0726 -6.89
158.104 C11[13]CH13+ 1 158.1051 -6.62
159.079 C11H11O+ 1 159.0804 -8.93
159.1155 C12H15+ 1 159.1168 -8.26
160.0846 C11H12O+ 1 160.0883 -22.84
160.1193 C11[13]CH15+ 1 160.1207 -9.04
161.0594 C10H9O2+ 1 161.0597 -1.67
161.0949 C11H13O+ 1 161.0961 -7.59
161.1306 C12H17+ 1 161.1325 -11.93
162.1001 C10[13]CH13O+ 1 162.1 0.54
163.0737 C10H11O2+ 1 163.0754 -10.13
163.1108 C11H15O+ 1 163.1117 -5.84
165.0684 C13H9+ 1 165.0699 -8.92
165.0877 C10H13O2+ 1 165.091 -19.79
166.075 C13H10+ 1 166.0777 -16.21
167.084 C13H11+ 1 167.0855 -9.4
168.0912 C13H12+ 1 168.0934 -12.82
169.0994 C13H13+ 1 169.1012 -10.34
170.0716 C12H10O+ 1 170.0726 -6.14
170.1063 C13H14+ 1 170.109 -15.6
171.0781 C12H11O+ 1 171.0804 -13.63
171.1155 C13H15+ 1 171.1168 -7.86
172.0868 C12H12O+ 1 172.0883 -8.36
172.1194 C12[13]CH15+ 1 172.1207 -7.6
173.0949 C12H13O+ 1 173.0961 -6.67
173.1306 C13H17+ 1 173.1325 -10.75
174.0987 C11[13]CH13O+ 1 174.1 -7.23
174.1341 C12[13]CH17+ 1 174.1364 -13.23
175.0754 C11H11O2+ 1 175.0754 -0.03
175.1109 C12H15O+ 1 175.1117 -5.04
177.0895 C11H13O2+ 1 177.091 -8.3
177.1264 C12H17O+ 1 177.1274 -5.63
178.0763 C14H10+ 1 178.0777 -7.85
178.0928 C10[13]CH13O2+ 1 178.0949 -11.99
179.0836 C14H11+ 1 179.0855 -10.83
180.091 C14H12+ 1 180.0934 -13.12
181.0636 C13H9O+ 1 181.0648 -6.7
181.0994 C14H13+ 1 181.1012 -10.03
182.0716 C13H10O+ 1 182.0726 -5.86
182.1069 C14H14+ 1 182.109 -11.61
183.0781 C13H11O+ 1 183.0804 -12.98
183.1149 C14H15+ 1 183.1168 -10.46
184.0879 C13H12O+ 1 184.0883 -2.15
184.1204 C13[13]CH15+ 1 184.1207 -1.97
185.0939 C13H13O+ 1 185.0961 -11.86
185.1313 C14H17+ 1 185.1325 -6.45
186.1003 C13H14O+ 1 186.1039 -19.23
186.1357 C13[13]CH17+ 1 186.1364 -3.45
187.1108 C13H15O+ 1 187.1117 -5.2
187.1473 C14H19+ 1 187.1481 -4.68
188.1167 C12[13]CH15O+ 1 188.1156 5.53
189.069 C15H9+ 1 189.0699 -4.79
189.0906 C12H13O2+ 1 189.091 -1.95
189.1277 C13H17O+ 1 189.1274 1.71
190.0749 C15H10+ 1 190.0777 -14.67
190.0965 C12H14O2+ 1 190.0988 -12.08
191.0839 C15H11+ 1 191.0855 -8.49
191.107 C12H15O2+ 1 191.1067 1.55
192.0917 C15H12+ 1 192.0934 -8.81
193.0998 C15H13+ 1 193.1012 -7.02
194.1067 C15H14+ 1 194.109 -12.07
195.0816 C14H11O+ 1 195.0804 5.79
195.1156 C15H15+ 1 195.1168 -6.46
196.0888 C14H12O+ 1 196.0883 2.82
196.1215 C15H16+ 1 196.1247 -15.95
197.0955 C14H13O+ 1 197.0961 -2.98
197.1305 C15H17+ 1 197.1325 -9.9
198.1016 C14H14O+ 1 198.1039 -11.86
198.1356 C14[13]CH17+ 1 198.1364 -3.97
199.1107 C14H15O+ 1 199.1117 -5.4
199.1468 C15H19+ 1 199.1481 -6.69
200.1158 C13[13]CH15O+ 1 200.1156 0.65
200.1536 C14[13]CH19+ 1 200.152 7.69
201.0909 C13H13O2+ 1 201.091 -0.34
201.1261 C14H17O+ 1 201.1274 -6.66
202.0788 C16H10+ 1 202.0777 5.25
203.085 C16H11+ 1 203.0855 -2.55
203.1057 C13H15O2+ 1 203.1067 -4.88
204.0931 C16H12+ 1 204.0934 -1.26
205.1001 C16H13+ 1 205.1012 -5.3
206.1074 C16H14+ 1 206.109 -7.62
207.1156 C16H15+ 1 207.1168 -5.88
208.0887 C15H12O+ 1 208.0883 1.88
208.1222 C16H16+ 1 208.1247 -11.8
209.0944 C15H13O+ 1 209.0961 -8.19
209.1311 C16H17+ 1 209.1325 -6.78
210.1022 C15H14O+ 1 210.1039 -8.34
210.1373 C15[13]CH17+ 1 210.1364 4.19
211.1099 C15H15O+ 1 211.1117 -8.68
211.1471 C16H19+ 1 211.1481 -5.09
212.1195 C15H16O+ 1 212.1196 -0.5
212.1527 C15[13]CH19+ 1 212.152 3.37
213.092 C14H13O2+ 1 213.091 4.53
213.1263 C15H17O+ 1 213.1274 -4.97
213.1648 C16H21+ 1 213.1638 4.81
214.1315 C15H18O+ 1 214.1352 -17.28
215.0831 C17H11+ 1 215.0855 -11.14
215.1065 C14H15O2+ 1 215.1067 -0.87
215.1423 C15H19O+ 1 215.143 -3.39
216.0912 C17H12+ 1 216.0934 -9.73
216.1097 C14H16O2+ 1 216.1145 -22.33
217.0996 C17H13+ 1 217.1012 -7.37
217.1214 C14H17O2+ 1 217.1223 -4.37
218.1071 C17H14+ 1 218.109 -8.67
219.1159 C17H15+ 1 219.1168 -4.18
219.137 C14H19O2+ 1 219.138 -4.35
220.1225 C17H16+ 1 220.1247 -9.97
221.095 C16H13O+ 1 221.0961 -4.86
221.1312 C17H17+ 1 221.1325 -5.79
222.1069 C16H14O+ 1 222.1039 13.27
222.137 C16[13]CH17+ 1 222.1364 2.64
223.1097 C16H15O+ 1 223.1117 -9.27
223.1472 C17H19+ 1 223.1481 -4.11
224.1159 C16H16O+ 1 224.1196 -16.26
224.1516 C16[13]CH19+ 1 224.152 -1.98
225.1275 C16H17O+ 1 225.1274 0.57
225.1621 C17H21+ 1 225.1638 -7.44
226.131 C15[13]CH17O+ 1 226.1313 -1.31
227.1453 C16H19O+ 1 227.143 10.03
228.1475 C16H20O+ 1 228.1509 -14.68
229.099 C18H13+ 1 229.1012 -9.57
229.1194 C15H17O2+ 1 229.1223 -12.6
229.1556 C16H21O+ 1 229.1587 -13.43
230.111 C18H14+ 1 230.109 8.74
231.1164 C18H15+ 1 231.1168 -1.95
231.1364 C15H19O2+ 1 231.138 -6.55
232.1237 C18H16+ 1 232.1247 -4.19
233.1313 C18H17+ 1 233.1325 -4.92
234.1358 C18H18+ 1 234.1403 -19.41
235.1097 C17H15O+ 1 235.1117 -8.77
235.1457 C18H19+ 1 235.1481 -10.13
236.1201 C17H16O+ 1 236.1196 2.16
236.1525 C18H20+ 1 236.156 -14.73
237.1267 C17H17O+ 1 237.1274 -2.99
237.1628 C18H21+ 1 237.1638 -4.03
238.1328 C17H18O+ 1 238.1352 -10
238.1709 C17[13]CH21+ 1 238.1677 13.39
239.105 C16H15O2+ 1 239.1067 -7.03
239.1421 C17H19O+ 1 239.143 -3.86
240.1547 C17H20O+ 1 240.1509 16.07
241.121 C16H17O2+ 1 241.1223 -5.27
241.1548 C17H21O+ 1 241.1587 -16.13
243.1152 C19H15+ 1 243.1168 -6.65
243.1359 C16H19O2+ 1 243.138 -8.29
244.1292 C19H16+ 1 244.1247 18.83
245.1315 C19H17+ 1 245.1325 -4.14
246.1376 C19H18+ 1 246.1403 -10.96
247.1111 C18H15O+ 1 247.1117 -2.65
247.1482 C19H19+ 1 247.1481 0.1
248.1171 C18H16O+ 1 248.1196 -10.14
248.1514 C18[13]CH19+ 1 248.152 -2.43
249.1262 C18H17O+ 1 249.1274 -4.7
249.1623 C19H21+ 1 249.1638 -5.8
250.1337 C18H18O+ 1 250.1352 -6.21
250.1693 C19H22+ 1 250.1716 -9.11
251.1411 C18H19O+ 1 251.143 -7.58
251.176 C19H23+ 1 251.1794 -13.46
252.1473 C18H20O+ 1 252.1509 -14.21
253.1595 C18H21O+ 1 253.1587 3.05
257.1311 C20H17+ 1 257.1325 -5.52
259.1484 C20H19+ 1 259.1481 0.95
260.1517 C20H20+ 1 260.156 -16.51
261.1238 C19H17O+ 1 261.1274 -13.75
261.1608 C20H21+ 1 261.1638 -11.46
262.1668 C19[13]CH21+ 1 262.1677 -3.21
263.1431 C19H19O+ 1 263.143 0.26
263.1798 C20H23+ 1 263.1794 1.6
264.1509 C19H20O+ 1 264.1509 0.29
265.1546 C19H21O+ 1 265.1587 -15.55
266.1641 C19H22O+ 1 266.1665 -9.15
269.1508 C18H21O2+ 1 269.1536 -10.61
275.1823 C21H23+ 1 275.1794 10.57
277.159 C20H21O+ 1 277.1587 1.19
279.1749 C20H23O+ 1 279.1743 1.97
283.1454 C22H19+ 1 283.1481 -9.68
289.1938 C22H25+ 1 289.1951 -4.45
293.1858 C21H25O+ 1 293.19 -14.14
307.2067 C22H27O+ 1 307.2056 3.33
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
115.0534 13256 226
116.0608 4628 78
117.069 11996 204
119.0848 13548 231
120.0875 1824 31
121.064 7976 136
121.1001 896 15
122.0664 844 14
123.0796 9168 156
124.0822 920 15
125.0585 768 13
127.0534 1680 28
128.061 30540 521
129.0686 32588 556
130.0753 8992 153
131.0844 58532 999
132.0551 1040 17
132.0882 5332 91
133.0638 3652 62
133.0999 9432 160
134.0712 1256 21
134.1041 1356 23
135.0791 10856 185
135.1162 1312 22
137.0605 348 5
137.0942 1592 27
141.0686 21276 363
142.0763 22084 376
143.0843 41976 716
144.0564 1456 24
144.0902 8804 150
145.0633 5672 96
145.1 24756 422
146.0707 1180 20
146.1046 3332 56
147.0791 15884 271
147.1157 3156 53
148.0843 2252 38
148.1182 480 8
149.0943 10076 171
150.0982 1256 21
151.0741 768 13
152.0612 2032 34
153.0678 7020 119
154.0759 8092 138
155.084 27988 477
156.0914 19240 328
157.0996 31724 541
158.0715 1812 30
158.104 4260 72
159.079 16096 274
159.1155 17900 305
160.0846 3428 58
160.1193 2528 43
161.0594 328 5
161.0949 4820 82
161.1306 1156 19
162.1001 880 15
163.0737 860 14
163.1108 1500 25
165.0684 7464 127
165.0877 652 11
166.075 5092 86
167.084 11124 189
168.0912 9100 155
169.0994 21064 359
170.0716 724 12
170.1063 5276 90
171.0781 2792 47
171.1155 26312 449
172.0868 1156 19
172.1194 3788 64
173.0949 5600 95
173.1306 3268 55
174.0987 1076 18
174.1341 528 9
175.0754 448 7
175.1109 2292 39
177.0895 5896 100
177.1264 480 8
178.0763 2988 50
178.0928 940 16
179.0836 7620 130
180.091 6180 105
181.0636 608 10
181.0994 10864 185
182.0716 456 7
182.1069 6652 113
183.0781 1612 27
183.1149 12612 215
184.0879 1156 19
184.1204 3044 51
185.0939 2780 47
185.1313 6628 113
186.1003 708 12
186.1357 1252 21
187.1108 2548 43
187.1473 696 11
188.1167 548 9
189.069 464 7
189.0906 476 8
189.1277 1012 17
190.0749 440 7
190.0965 316 5
191.0839 2904 49
191.107 1060 18
192.0917 3396 57
193.0998 6548 111
194.1067 3528 60
195.0816 572 9
195.1156 10592 180
196.0888 840 14
196.1215 3604 61
197.0955 2028 34
197.1305 8908 152
198.1016 944 16
198.1356 2132 36
199.1107 2540 43
199.1468 1876 32
200.1158 648 11
200.1536 372 6
201.0909 468 7
201.1261 1184 20
202.0788 320 5
203.085 1452 24
203.1057 676 11
204.0931 804 13
205.1001 3788 64
206.1074 3488 59
207.1156 4700 80
208.0887 336 5
208.1222 2260 38
209.0944 1200 20
209.1311 4656 79
210.1022 432 7
210.1373 1264 21
211.1099 1796 30
211.1471 2164 36
212.1195 548 9
212.1527 464 7
213.092 320 5
213.1263 2304 39
213.1648 324 5
214.1315 924 15
215.0831 304 5
215.1065 580 9
215.1423 692 11
216.0912 312 5
216.1097 320 5
217.0996 1232 21
217.1214 700 11
218.1071 1992 33
219.1159 3260 55
219.137 444 7
220.1225 2052 35
221.095 604 10
221.1312 4416 75
222.1069 444 7
222.137 1260 21
223.1097 1176 20
223.1472 2672 45
224.1159 484 8
224.1516 508 8
225.1275 1568 26
225.1621 612 10
226.131 500 8
227.1453 640 10
228.1475 400 6
229.099 460 7
229.1194 656 11
229.1556 376 6
230.111 632 10
231.1164 1396 23
231.1364 604 10
232.1237 1332 22
233.1313 2504 42
234.1358 980 16
235.1097 512 8
235.1457 1872 31
236.1201 352 6
236.1525 880 15
237.1267 1440 24
237.1628 1344 22
238.1328 676 11
238.1709 388 6
239.105 408 6
239.1421 932 15
240.1547 492 8
241.121 332 5
241.1548 552 9
243.1152 412 7
243.1359 376 6
244.1292 456 7
245.1315 1108 18
246.1376 1536 26
247.1111 304 5
247.1482 1736 29
248.1171 360 6
248.1514 556 9
249.1262 384 6
249.1623 1016 17
250.1337 328 5
250.1693 352 6
251.1411 744 12
251.176 472 8
252.1473 396 6
253.1595 616 10
257.1311 684 11
259.1484 768 13
260.1517 348 5
261.1238 392 6
261.1608 876 14
262.1668 332 5
263.1431 604 10
263.1798 312 5
264.1509 320 5
265.1546 332 5
266.1641 532 9
269.1508 332 5
275.1823 696 11
277.159 324 5
279.1749 560 9
283.1454 308 5
289.1938 432 7
293.1858 320 5
307.2067 348 5
//
