ACCESSION: MSBNK-Athens_Univ-AU280806
RECORD_TITLE: Drospirenone; LC-ESI-QTOF; MS2; CE: Ramp 22.9-34.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.9-34.4 eV
AC$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 9.549 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$FOCUSED_ION: BASE_PEAK 367.2266
MS$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: splash10-014j-4944000000-42f000e8073e9c5be720
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0173 C3H3O+ 1 55.0178 -9.54
55.0536 C4H7+ 1 55.0542 -11.16
67.0536 C5H7+ 1 67.0542 -9.7
68.0567 C4[13]CH7+ 1 68.0581 -20.92
69.0327 C4H5O+ 1 69.0335 -11.05
69.069 C5H9+ 1 69.0699 -12.9
71.0482 C4H7O+ 1 71.0491 -12.91
79.0537 C6H7+ 1 79.0542 -7.18
80.0567 C5[13]CH7+ 1 80.0581 -17.41
81.0693 C6H9+ 1 81.0699 -6.66
82.0732 C5[13]CH9+ 1 82.0738 -6.66
83.0487 C5H7O+ 1 83.0491 -5.31
84.052 C4[13]CH7O+ 1 84.053 -12.89
85.0276 C4H5O2+ 1 85.0284 -9.57
85.0649 C5H9O+ 1 85.0648 0.7
91.0544 C7H7+ 1 91.0542 2.41
92.0578 C6[13]CH7+ 1 92.0581 -3.56
93.0702 C7H9+ 1 93.0699 3.09
94.073 C6[13]CH9+ 1 94.0738 -8.07
95.0495 C6H7O+ 1 95.0491 3.57
95.0857 C7H11+ 1 95.0855 1.8
97.0654 C6H9O+ 1 97.0648 6.32
98.0685 C5[13]CH9O+ 1 98.0687 -2.19
99.0446 C5H7O2+ 1 99.0441 5.93
105.0708 C8H9+ 1 105.0699 8.43
106.0738 C7[13]CH9+ 1 106.0738 -0.1
107.0868 C8H11+ 1 107.0855 11.7
108.0898 C7[13]CH11+ 1 108.0894 3.56
109.0655 C7H9O+ 1 109.0648 6.94
109.102 C8H13+ 1 109.1012 7.82
111.0454 C6H7O2+ 1 111.0441 11.97
111.0814 C7H11O+ 1 111.0804 8.28
115.0533 C9H7+ 1 115.0542 -8.15
117.0697 C9H9+ 1 117.0699 -1.68
119.0852 C9H11+ 1 119.0855 -2.54
120.0888 C8[13]CH11+ 1 120.0894 -5.02
121.0642 C8H9O+ 1 121.0648 -5.13
121.1009 C9H13+ 1 121.1012 -2.16
123.0803 C8H11O+ 1 123.0804 -1.41
124.084 C7[13]CH11O+ 1 124.0843 -2.9
125.0595 C7H9O2+ 1 125.0597 -1.67
128.0608 C10H8+ 1 128.0621 -9.92
129.069 C10H9+ 1 129.0699 -6.43
130.0742 C9[13]CH9+ 1 130.0738 3.58
131.0848 C10H11+ 1 131.0855 -5.3
132.0883 C9[13]CH11+ 1 132.0894 -8.19
133.0636 C9H9O+ 1 133.0648 -9.27
133.1004 C10H13+ 1 133.1012 -6.17
134.1034 C9[13]CH13+ 1 134.1051 -12.63
135.0798 C9H11O+ 1 135.0804 -4.44
135.1157 C10H15+ 1 135.1168 -8.46
136.0839 C8[13]CH11O+ 1 136.0843 -3.22
137.0947 C9H13O+ 1 137.0961 -10.18
141.0686 C11H9+ 1 141.0699 -9.24
142.0754 C11H10+ 1 142.0777 -16.22
143.0846 C11H11+ 1 143.0855 -6.37
144.0888 C10[13]CH11+ 1 144.0894 -4.16
145.0641 C10H9O+ 1 145.0648 -4.83
145.1 C11H13+ 1 145.1012 -7.99
146.1044 C10[13]CH13+ 1 146.1051 -4.46
147.0795 C10H11O+ 1 147.0804 -6.53
147.1158 C11H15+ 1 147.1168 -6.98
148.0832 C9[13]CH11O+ 1 148.0843 -8.05
149.0953 C10H13O+ 1 149.0961 -5.29
150.0987 C9[13]CH13O+ 1 150.1 -8.9
151.0738 C9H11O2+ 1 151.0754 -10.44
151.1111 C10H15O+ 1 151.1117 -4.15
153.0903 C9H13O2+ 1 153.091 -4.39
155.0842 C12H11+ 1 155.0855 -8.61
156.0904 C12H12+ 1 156.0934 -18.61
157.0998 C12H13+ 1 157.1012 -8.69
158.1037 C11[13]CH13+ 1 158.1051 -8.62
159.0795 C11H11O+ 1 159.0804 -5.99
159.1157 C12H15+ 1 159.1168 -6.98
160.0833 C10[13]CH11O+ 1 160.0843 -6.72
160.1193 C11[13]CH15+ 1 160.1207 -8.87
161.095 C11H13O+ 1 161.0961 -7
161.1321 C12H17+ 1 161.1325 -2.64
162.0998 C10[13]CH13O+ 1 162.1 -1.22
163.0739 C10H11O2+ 1 163.0754 -9.04
163.1105 C11H15O+ 1 163.1117 -7.56
165.0899 C10H13O2+ 1 165.091 -6.78
167.0848 C13H11+ 1 167.0855 -4.2
167.1049 C10H15O2+ 1 167.1067 -10.32
168.0926 C13H12+ 1 168.0934 -4.2
169.1 C13H13+ 1 169.1012 -7.08
170.1049 C12[13]CH13+ 1 170.1051 -0.96
171.0791 C12H11O+ 1 171.0804 -7.66
171.1155 C13H15+ 1 171.1168 -7.66
172.1198 C12[13]CH15+ 1 172.1207 -5.24
173.0953 C12H13O+ 1 173.0961 -4.4
173.1312 C13H17+ 1 173.1325 -7.39
174.0992 C11[13]CH13O+ 1 174.1 -4.4
175.1102 C12H15O+ 1 175.1117 -9.03
176.1153 C11[13]CH15O+ 1 176.1156 -1.74
177.09 C11H13O2+ 1 177.091 -5.66
177.1265 C12H17O+ 1 177.1274 -5.2
178.0932 C10[13]CH13O2+ 1 178.0949 -9.49
179.0841 C14H11+ 1 179.0855 -8.21
179.1049 C11H15O2+ 1 179.1067 -9.7
181.1003 C14H13+ 1 181.1012 -4.86
182.1064 C14H14+ 1 182.109 -14.03
183.0788 C13H11O+ 1 183.0804 -8.8
183.1158 C14H15+ 1 183.1168 -5.69
184.1199 C13[13]CH15+ 1 184.1207 -4.37
185.095 C13H13O+ 1 185.0961 -5.69
185.1314 C14H17+ 1 185.1325 -5.66
186.0991 C12[13]CH13O+ 1 186.1 -5.02
186.136 C13[13]CH17+ 1 186.1364 -2.21
187.1105 C13H15O+ 1 187.1117 -6.49
187.1461 C14H19+ 1 187.1481 -11
188.1151 C12[13]CH15O+ 1 188.1156 -2.97
189.1261 C13H17O+ 1 189.1274 -6.96
190.1281 C12[13]CH17O+ 1 190.1313 -16.74
191.1058 C12H15O2+ 1 191.1067 -4.23
193.0997 C15H13+ 1 193.1012 -7.74
194.1064 C15H14+ 1 194.109 -13.36
195.1157 C15H15+ 1 195.1168 -5.74
196.1212 C14[13]CH15+ 1 196.1207 2.18
197.0948 C14H13O+ 1 197.0961 -6.44
197.132 C15H17+ 1 197.1325 -2.25
198.1359 C14[13]CH17+ 1 198.1364 -2.18
199.1107 C14H15O+ 1 199.1117 -5.15
199.1477 C15H19+ 1 199.1481 -2.3
200.114 C13[13]CH15O+ 1 200.1156 -8.4
201.1259 C14H17O+ 1 201.1274 -7.17
202.13 C13[13]CH17O+ 1 202.1313 -6.6
203.1057 C13H15O2+ 1 203.1067 -4.54
203.1425 C14H19O+ 1 203.143 -2.77
205.1001 C16H13+ 1 205.1012 -5.36
205.1211 C13H17O2+ 1 205.1223 -5.66
207.1156 C16H15+ 1 207.1168 -6.05
209.0953 C15H13O+ 1 209.0961 -3.92
209.131 C16H17+ 1 209.1325 -7.3
210.1366 C15[13]CH17+ 1 210.1364 1.07
211.111 C15H15O+ 1 211.1117 -3.58
211.1474 C16H19+ 1 211.1481 -3.32
212.1162 C14[13]CH15O+ 1 212.1156 2.85
212.1515 C15[13]CH19+ 1 212.152 -2.31
213.1264 C15H17O+ 1 213.1274 -4.7
213.1622 C16H21+ 1 213.1638 -7.59
214.1302 C14[13]CH17O+ 1 214.1313 -5.33
215.1063 C14H15O2+ 1 215.1067 -1.62
215.1417 C15H19O+ 1 215.143 -6.47
216.1453 C14[13]CH19O+ 1 216.1469 -7.73
217.1221 C14H17O2+ 1 217.1223 -0.99
218.1243 C13[13]CH17O2+ 1 218.1262 -8.6
219.1167 C17H15+ 1 219.1168 -0.72
219.1372 C14H19O2+ 1 219.138 -3.38
220.14 C13[13]CH19O2+ 1 220.1419 -8.25
221.132 C17H17+ 1 221.1325 -2.19
222.1365 C16[13]CH17+ 1 222.1364 0.57
223.1104 C16H15O+ 1 223.1117 -6.19
223.147 C17H19+ 1 223.1481 -4.98
224.1523 C16[13]CH19+ 1 224.152 1.02
225.1267 C16H17O+ 1 225.1274 -3.28
225.1625 C17H21+ 1 225.1638 -5.45
227.1066 C15H15O2+ 1 227.1067 -0.07
227.1421 C16H19O+ 1 227.143 -4.36
228.147 C16H20O+ 1 228.1509 -17.11
229.1218 C15H17O2+ 1 229.1223 -2.06
229.1576 C16H21O+ 1 229.1587 -4.68
231.1374 C15H19O2+ 1 231.138 -2.45
232.1421 C14[13]CH19O2+ 1 232.1419 1.11
233.1322 C18H17+ 1 233.1325 -1.37
234.1368 C18H18+ 1 234.1403 -15.15
235.1475 C18H19+ 1 235.1481 -2.68
236.1514 C17[13]CH19+ 1 236.152 -2.7
237.1256 C17H17O+ 1 237.1274 -7.43
237.1622 C18H21+ 1 237.1638 -6.67
238.1319 C17H18O+ 1 238.1352 -14.11
239.1423 C17H19O+ 1 239.143 -3.11
240.1465 C16[13]CH19O+ 1 240.1469 -1.9
241.1224 C16H17O2+ 1 241.1223 0.33
241.1572 C17H21O+ 1 241.1587 -5.98
243.1388 C16H19O2+ 1 243.138 3.29
243.1734 C17H23O+ 1 243.1743 -3.78
245.1536 C16H21O2+ 1 245.1536 0.14
247.1471 C19H19+ 1 247.1481 -4.31
249.1263 C18H17O+ 1 249.1274 -4.19
249.163 C19H21+ 1 249.1638 -3.23
250.1681 C19H22+ 1 250.1716 -13.96
251.1432 C18H19O+ 1 251.143 0.52
251.1785 C19H23+ 1 251.1794 -3.87
253.1578 C18H21O+ 1 253.1587 -3.42
254.1616 C17[13]CH21O+ 1 254.1626 -3.81
255.1372 C17H19O2+ 1 255.138 -2.91
255.1747 C18H23O+ 1 255.1743 1.41
257.1529 C17H21O2+ 1 257.1536 -2.72
258.1576 C16[13]CH21O2+ 1 258.1575 0.23
259.1645 C17H23O2+ 1 259.1693 -18.52
261.1627 C20H21+ 1 261.1638 -4.17
263.1403 C19H19O+ 1 263.143 -10.57
263.1779 C20H23+ 1 263.1794 -5.94
265.1582 C19H21O+ 1 265.1587 -1.7
265.193 C20H25+ 1 265.1951 -7.7
267.1379 C18H19O2+ 1 267.138 -0.24
267.1739 C19H23O+ 1 267.1743 -1.76
268.1775 C18[13]CH23O+ 1 268.1782 -2.96
269.1531 C18H21O2+ 1 269.1536 -1.76
269.1894 C19H25O+ 1 269.19 -2.19
271.1689 C18H23O2+ 1 271.1693 -1.21
275.1417 C20H19O+ 1 275.143 -4.76
275.1788 C21H23+ 1 275.1794 -2.42
276.1839 C21H24+ 1 276.1873 -12.11
277.1568 C20H21O+ 1 277.1587 -6.78
279.1731 C20H23O+ 1 279.1743 -4.33
281.1536 C19H21O2+ 1 281.1536 0.03
283.1684 C19H23O2+ 1 283.1693 -2.93
285.1822 C19H25O2+ 1 285.1849 -9.32
287.1782 C22H23+ 1 287.1794 -4.3
289.1591 C21H21O+ 1 289.1587 1.35
289.1944 C22H25+ 1 289.1951 -2.4
290.1975 C21[13]CH25+ 1 290.199 -5.01
291.1744 C21H23O+ 1 291.1743 0.34
293.1528 C20H21O2+ 1 293.1536 -2.76
293.1874 C21H25O+ 1 293.19 -8.78
295.1695 C20H23O2+ 1 295.1693 0.97
296.1726 C19[13]CH23O2+ 1 296.1732 -1.78
303.1718 C22H23O+ 1 303.1743 -8.37
303.2101 C23H27+ 1 303.2107 -2.01
305.1898 C22H25O+ 1 305.19 -0.72
307.1698 C21H23O2+ 1 307.1693 1.76
307.2056 C22H27O+ 1 307.2056 -0.21
308.2076 C21[13]CH27O+ 1 308.2095 -6.34
309.1845 C21H25O2+ 1 309.1849 -1.33
311.2 C21H27O2+ 1 311.2006 -1.85
313.1938 C24H25+ 1 313.1951 -3.99
321.185 C22H25O2+ 1 321.1849 0.24
321.2201 C23H29O+ 1 321.2213 -3.57
323.2007 C22H27O2+ 1 323.2006 0.31
325.2165 C22H29O2+ 1 325.2162 0.78
331.2054 C24H27O+ 1 331.2056 -0.69
332.2085 C23[13]CH27O+ 1 332.2095 -3.1
349.2168 C24H29O2+ 1 349.2162 1.6
350.2194 C23[13]CH29O2+ 1 350.2201 -2.06
367.2272 C24H31O3+ 1 367.2268 1.07
368.2306 C23[13]CH31O3+ 1 368.2307 -0.15
369.2334 C22[13]C2H31O3+ 1 369.234 -1.68
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
55.0173 3124 13
55.0536 4004 17
67.0536 19480 86
68.0567 1272 5
69.0327 2344 10
69.069 3952 17
71.0482 1968 8
79.0537 15968 70
80.0567 1356 6
81.0693 21328 94
82.0732 1972 8
83.0487 37912 167
84.052 2184 9
85.0276 5488 24
85.0649 2024 8
91.0544 12420 54
92.0578 1412 6
93.0702 36072 159
94.073 3040 13
95.0495 2640 11
95.0857 9020 39
97.0654 159324 705
98.0685 9716 43
99.0446 3172 14
105.0708 19800 87
106.0738 1944 8
107.0868 15884 70
108.0898 1840 8
109.0655 8048 35
109.102 2012 8
111.0454 14940 66
111.0814 2948 13
115.0533 2112 9
117.0697 7840 34
119.0852 16636 73
120.0888 1624 7
121.0642 8280 36
121.1009 3196 14
123.0803 14444 63
124.084 1200 5
125.0595 3304 14
128.0608 3064 13
129.069 8928 39
130.0742 1132 5
131.0848 23304 103
132.0883 2996 13
133.0636 2504 11
133.1004 10648 47
134.1034 1360 6
135.0798 18052 79
135.1157 3528 15
136.0839 2104 9
137.0947 2596 11
141.0686 3880 17
142.0754 2292 10
143.0846 21956 97
144.0888 3436 15
145.0641 1620 7
145.1 21576 95
146.1044 2544 11
147.0795 18308 81
147.1158 4340 19
148.0832 1908 8
149.0953 24972 110
150.0987 2904 12
151.0738 5096 22
151.1111 1296 5
153.0903 11464 50
155.0842 10644 47
156.0904 3228 14
157.0998 25908 114
158.1037 3196 14
159.0795 18808 83
159.1157 21872 96
160.0833 2272 10
160.1193 2780 12
161.095 7748 34
161.1321 2372 10
162.0998 1352 5
163.0739 1672 7
163.1105 3428 15
165.0899 5676 25
167.0848 2624 11
167.1049 1832 8
168.0926 1488 6
169.1 14496 64
170.1049 2204 9
171.0791 3156 13
171.1155 36172 160
172.1198 5172 22
173.0953 12636 55
173.1312 6392 28
174.0992 1412 6
175.1102 7012 31
176.1153 1308 5
177.09 23908 105
177.1265 2376 10
178.0932 2584 11
179.0841 2152 9
179.1049 2580 11
181.1003 6424 28
182.1064 1892 8
183.0788 1352 5
183.1158 13932 61
184.1199 3032 13
185.095 8928 39
185.1314 12968 57
186.0991 1516 6
186.136 1920 8
187.1105 8444 37
187.1461 2240 9
188.1151 1144 5
189.1261 7936 35
190.1281 1440 6
191.1058 5292 23
193.0997 3924 17
194.1064 1152 5
195.1157 15488 68
196.1212 2784 12
197.0948 3432 15
197.132 27004 119
198.1359 5776 25
199.1107 7952 35
199.1477 3728 16
200.114 1596 7
201.1259 9664 42
202.13 1684 7
203.1057 3644 16
203.1425 1644 7
205.1001 1340 5
205.1211 2488 11
207.1156 4736 20
209.0953 1272 5
209.131 8736 38
210.1366 1652 7
211.111 5228 23
211.1474 9048 40
212.1162 1192 5
212.1515 1852 8
213.1264 9076 40
213.1622 1304 5
214.1302 2232 9
215.1063 2456 10
215.1417 11180 49
216.1453 1260 5
217.1221 5224 23
218.1243 1144 5
219.1167 1972 8
219.1372 10800 47
220.14 1380 6
221.132 11352 50
222.1365 2580 11
223.1104 1452 6
223.147 5724 25
224.1523 1344 5
225.1267 5448 24
225.1625 3140 13
227.1066 1156 5
227.1421 5780 25
228.147 1724 7
229.1218 3068 13
229.1576 1940 8
231.1374 16028 70
232.1421 3360 14
233.1322 3052 13
234.1368 1160 5
235.1475 6872 30
236.1514 1700 7
237.1256 3344 14
237.1622 2308 10
238.1319 1256 5
239.1423 16624 73
240.1465 3608 15
241.1224 1456 6
241.1572 3164 14
243.1388 2540 11
243.1734 1456 6
245.1536 2304 10
247.1471 4064 17
249.1263 1372 6
249.163 3592 15
250.1681 1232 5
251.1432 4260 18
251.1785 1952 8
253.1578 7968 35
254.1616 1744 7
255.1372 3160 13
255.1747 1464 6
257.1529 17628 78
258.1576 5064 22
259.1645 1400 6
261.1627 2592 11
263.1403 1336 5
263.1779 1676 7
265.1582 3036 13
265.193 1364 6
267.1379 1788 7
267.1739 3664 16
268.1775 1136 5
269.1531 2864 12
269.1894 1552 6
271.1689 2136 9
275.1417 1192 5
275.1788 1680 7
276.1839 1268 5
277.1568 1380 6
279.1731 3868 17
281.1536 3184 14
283.1684 3604 15
285.1822 2156 9
287.1782 1588 7
289.1591 2016 8
289.1944 6240 27
290.1975 1528 6
291.1744 1700 7
293.1528 2608 11
293.1874 1200 5
295.1695 10392 45
296.1726 2608 11
303.1718 1504 6
303.2101 1804 7
305.1898 3360 14
307.1698 1676 7
307.2056 12152 53
308.2076 2784 12
309.1845 2476 10
311.2 4760 21
313.1938 2328 10
321.185 1420 6
321.2201 5512 24
323.2007 1500 6
325.2165 2820 12
331.2054 9280 41
332.2085 2208 9
349.2168 26916 119
350.2194 8240 36
367.2272 225716 999
368.2306 71796 317
369.2334 7476 33
//
