ACCESSION: MSBNK-CASMI_2016-SM874102
RECORD_TITLE: Drospirenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8741
CH$NAME: Drospirenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H30O3
CH$EXACT_MASS: 366.21949
CH$SMILES: CC12CCC3C(C4CC4C4=CC(=O)CCC34C)C1C1CC1C21CCC(=O)O1
CH$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
CH$LINK: CAS
67392-87-4
CH$LINK: PUBCHEM
CID:12803450
CH$LINK: INCHIKEY
METQSPRSQINEEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11266927
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.2158
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-4927000000-359623571b311466b817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 3.14
55.0544 C4H7+ 1 55.0542 3.05
65.0387 C5H5+ 1 65.0386 1.92
67.0543 C5H7+ 1 67.0542 1.41
69.0336 C4H5O+ 1 69.0335 1.63
69.0699 C5H9+ 1 69.0699 0.95
71.0491 C4H7O+ 1 71.0491 -0.2
77.0386 C6H5+ 1 77.0386 0.82
79.0542 C6H7+ 1 79.0542 0.14
81.0699 C6H9+ 1 81.0699 0.09
83.0491 C5H7O+ 1 83.0491 -0.03
85.0284 C4H5O2+ 1 85.0284 -0.21
85.0648 C5H9O+ 1 85.0648 0.32
91.0542 C7H7+ 1 91.0542 -0.09
93.0699 C7H9+ 1 93.0699 -0.12
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 -0.21
97.0648 C6H9O+ 1 97.0648 -0.13
99.044 C5H7O2+ 1 99.0441 -0.75
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 -0.03
107.049 C7H7O+ 1 107.0491 -1.22
107.0855 C8H11+ 1 107.0855 -0.09
109.0648 C7H9O+ 1 109.0648 0
109.1011 C8H13+ 1 109.1012 -0.77
111.0441 C6H7O2+ 1 111.0441 -0.05
111.0804 C7H11O+ 1 111.0804 -0.46
115.0543 C9H7+ 1 115.0542 0.47
116.062 C9H8+ 1 116.0621 -0.45
117.0699 C9H9+ 1 117.0699 -0.05
119.0855 C9H11+ 1 119.0855 -0.23
121.0648 C8H9O+ 1 121.0648 -0.21
121.1012 C9H13+ 1 121.1012 0.11
123.0804 C8H11O+ 1 123.0804 -0.06
125.0597 C7H9O2+ 1 125.0597 -0.04
128.062 C10H8+ 1 128.0621 -0.31
129.0698 C10H9+ 1 129.0699 -0.43
130.0777 C10H10+ 1 130.0777 0.26
131.0855 C10H11+ 1 131.0855 -0.21
133.0647 C9H9O+ 1 133.0648 -0.41
133.1012 C10H13+ 1 133.1012 -0.13
135.0804 C9H11O+ 1 135.0804 -0.31
135.1167 C10H15+ 1 135.1168 -0.71
136.0883 C9H12O+ 1 136.0883 0.44
137.0595 C8H9O2+ 1 137.0597 -1.41
137.096 C9H13O+ 1 137.0961 -0.36
141.0698 C11H9+ 1 141.0699 -0.7
142.0777 C11H10+ 1 142.0777 0.12
143.0855 C11H11+ 1 143.0855 -0.16
144.0933 C11H12+ 1 144.0934 -0.42
145.0647 C10H9O+ 1 145.0648 -0.52
145.1011 C11H13+ 1 145.1012 -0.37
147.0804 C10H11O+ 1 147.0804 -0.52
147.1168 C11H15+ 1 147.1168 0.15
149.0961 C10H13O+ 1 149.0961 0.18
151.0753 C9H11O2+ 1 151.0754 -0.4
151.1117 C10H15O+ 1 151.1117 -0.26
153.0698 C12H9+ 1 153.0699 -0.47
153.091 C9H13O2+ 1 153.091 -0.14
154.0776 C12H10+ 1 154.0777 -0.84
155.0855 C12H11+ 1 155.0855 -0.12
156.0934 C12H12+ 1 156.0934 0.49
157.1012 C12H13+ 1 157.1012 -0.07
158.1088 C12H14+ 1 158.109 -1.5
159.0804 C11H11O+ 1 159.0804 -0.07
159.1168 C12H15+ 1 159.1168 -0.03
160.0882 C11H12O+ 1 160.0883 -0.14
161.0961 C11H13O+ 1 161.0961 -0.21
161.1323 C12H17+ 1 161.1325 -1.31
163.0753 C10H11O2+ 1 163.0754 -0.39
163.1118 C11H15O+ 1 163.1117 0.21
165.0697 C13H9+ 1 165.0699 -1.29
165.091 C10H13O2+ 1 165.091 0.21
167.0856 C13H11+ 1 167.0855 0.59
167.1067 C10H15O2+ 1 167.1067 0.07
168.0935 C13H12+ 1 168.0934 1.07
169.1011 C13H13+ 1 169.1012 -0.45
170.1088 C13H14+ 1 170.109 -1.05
171.0805 C12H11O+ 1 171.0804 0.45
171.1168 C13H15+ 1 171.1168 -0.22
173.0961 C12H13O+ 1 173.0961 0.14
173.1324 C13H17+ 1 173.1325 -0.18
175.1117 C12H15O+ 1 175.1117 -0.35
177.091 C11H13O2+ 1 177.091 -0.17
177.1272 C12H17O+ 1 177.1274 -0.99
179.0855 C14H11+ 1 179.0855 -0.23
179.1065 C11H15O2+ 1 179.1067 -1.15
180.0931 C14H12+ 1 180.0934 -1.14
181.1011 C14H13+ 1 181.1012 -0.27
182.1094 C14H14+ 1 182.109 2.34
183.0805 C13H11O+ 1 183.0804 0.15
183.1169 C14H15+ 1 183.1168 0.43
184.1244 C14H16+ 1 184.1247 -1.54
185.0961 C13H13O+ 1 185.0961 0.27
185.1324 C14H17+ 1 185.1325 -0.19
187.1117 C13H15O+ 1 187.1117 -0.11
187.1483 C14H19+ 1 187.1481 0.66
189.0906 C12H13O2+ 1 189.091 -2.12
189.1273 C13H17O+ 1 189.1274 -0.23
191.1067 C12H15O2+ 1 191.1067 0.34
193.1013 C15H13+ 1 193.1012 0.67
194.1092 C15H14+ 1 194.109 0.85
195.1169 C15H15+ 1 195.1168 0.16
197.0961 C14H13O+ 1 197.0961 0.09
197.1325 C15H17+ 1 197.1325 0.04
199.1118 C14H15O+ 1 199.1117 0.44
199.1481 C15H19+ 1 199.1481 -0.07
201.091 C13H13O2+ 1 201.091 0.06
201.1274 C14H17O+ 1 201.1274 0.02
203.1069 C13H15O2+ 1 203.1067 1.16
203.1431 C14H19O+ 1 203.143 0.22
205.1013 C16H13+ 1 205.1012 0.8
205.1222 C13H17O2+ 1 205.1223 -0.37
206.109 C16H14+ 1 206.109 0.16
207.1168 C16H15+ 1 207.1168 -0.12
208.1246 C16H16+ 1 208.1247 -0.39
209.0962 C15H13O+ 1 209.0961 0.41
209.1324 C16H17+ 1 209.1325 -0.21
211.1117 C15H15O+ 1 211.1117 -0.12
211.148 C16H19+ 1 211.1481 -0.45
213.1273 C15H17O+ 1 213.1274 -0.65
215.1064 C14H15O2+ 1 215.1067 -1.05
215.1429 C15H19O+ 1 215.143 -0.52
217.1223 C14H17O2+ 1 217.1223 0.13
219.1164 C17H15+ 1 219.1168 -2.06
219.1381 C14H19O2+ 1 219.138 0.6
220.1249 C17H16+ 1 220.1247 1.02
221.1324 C17H17+ 1 221.1325 -0.27
223.1118 C16H15O+ 1 223.1117 0.3
223.148 C17H19+ 1 223.1481 -0.36
225.1272 C16H17O+ 1 225.1274 -0.95
225.1639 C17H21+ 1 225.1638 0.57
227.143 C16H19O+ 1 227.143 -0.29
229.1221 C15H17O2+ 1 229.1223 -0.73
231.1169 C18H15+ 1 231.1168 0.3
231.1379 C15H19O2+ 1 231.138 -0.41
233.132 C18H17+ 1 233.1325 -1.95
235.1483 C18H19+ 1 235.1481 0.58
237.1273 C17H17O+ 1 237.1274 -0.56
237.164 C18H21+ 1 237.1638 1.01
239.1431 C17H19O+ 1 239.143 0.26
241.1222 C16H17O2+ 1 241.1223 -0.35
241.1589 C17H21O+ 1 241.1587 1
243.1379 C16H19O2+ 1 243.138 -0.18
247.1481 C19H19+ 1 247.1481 0.03
249.1641 C19H21+ 1 249.1638 1.36
251.1429 C18H19O+ 1 251.143 -0.52
251.1788 C19H23+ 1 251.1794 -2.49
253.1589 C18H21O+ 1 253.1587 0.74
255.1378 C17H19O2+ 1 255.138 -0.69
257.1534 C17H21O2+ 1 257.1536 -0.93
261.1635 C20H21+ 1 261.1638 -1.14
263.1432 C19H19O+ 1 263.143 0.56
263.1791 C20H23+ 1 263.1794 -1.21
265.1585 C19H21O+ 1 265.1587 -0.9
267.1744 C19H23O+ 1 267.1743 0.18
269.1538 C18H21O2+ 1 269.1536 0.59
269.1899 C19H25O+ 1 269.19 -0.23
271.1695 C18H23O2+ 1 271.1693 0.86
275.143 C20H19O+ 1 275.143 -0.22
275.1791 C21H23+ 1 275.1794 -1.36
276.1873 C21H24+ 1 276.1873 0.26
279.1384 C19H19O2+ 1 279.138 1.75
279.1745 C20H23O+ 1 279.1743 0.4
281.1534 C19H21O2+ 1 281.1536 -0.83
283.1697 C19H23O2+ 1 283.1693 1.69
285.1849 C19H25O2+ 1 285.1849 -0.1
287.1797 C22H23+ 1 287.1794 0.82
289.159 C21H21O+ 1 289.1587 0.99
289.195 C22H25+ 1 289.1951 -0.41
291.1743 C21H23O+ 1 291.1743 -0.24
293.1531 C20H21O2+ 1 293.1536 -1.74
295.1693 C20H23O2+ 1 295.1693 0.06
303.2104 C23H27+ 1 303.2107 -1.08
305.1899 C22H25O+ 1 305.19 -0.32
307.1694 C21H23O2+ 1 307.1693 0.34
307.2055 C22H27O+ 1 307.2056 -0.58
309.1849 C21H25O2+ 1 309.1849 -0.13
313.1949 C24H25+ 1 313.1951 -0.61
321.1851 C22H25O2+ 1 321.1849 0.61
321.2209 C23H29O+ 1 321.2213 -1.12
323.1999 C22H27O2+ 1 323.2006 -1.91
331.2055 C24H27O+ 1 331.2056 -0.31
349.2161 C24H29O2+ 1 349.2162 -0.31
367.2269 C24H31O3+ 1 367.2268 0.27
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
55.018 803487.1 6
55.0544 666930.2 5
65.0387 412634.6 3
67.0543 4103911.8 35
69.0336 440139.8 3
69.0699 968626.6 8
71.0491 273985 2
77.0386 327961.7 2
79.0542 4250143.5 37
81.0699 3998754.5 34
83.0491 6814019.5 59
85.0284 720427.6 6
85.0648 342749.4 2
91.0542 4428515.5 38
93.0699 7665671 66
95.0491 765564.1 6
95.0855 2047890.9 17
97.0648 31949520 278
99.044 482422.9 4
103.0543 199259.9 1
105.0699 7559937.5 65
107.049 539474.5 4
107.0855 5681165.5 49
109.0648 2463570.5 21
109.1011 536205.4 4
111.0441 3797005.2 33
111.0804 660232.5 5
115.0543 281493.5 2
116.062 203642.4 1
117.0699 2941550.2 25
119.0855 5421441 47
121.0648 2726034 23
121.1012 1325720.1 11
123.0804 4144717 36
125.0597 678022.7 5
128.062 617563.8 5
129.0698 2540676.2 22
130.0777 122383.5 1
131.0855 7970396.5 69
133.0647 637777 5
133.1012 2849090.8 24
135.0804 4001110 34
135.1167 657276.4 5
136.0883 240694 2
137.0595 255956 2
137.096 590935.1 5
141.0698 1036928.4 9
142.0777 872738.1 7
143.0855 6522545 56
144.0933 427297 3
145.0647 504247.4 4
145.1011 4464878.5 38
147.0804 3542622.2 30
147.1168 959195.3 8
149.0961 4334095.5 37
151.0753 660053.2 5
151.1117 211023 1
153.0698 346019.2 3
153.091 1454913.6 12
154.0776 250145.9 2
155.0855 2626187.8 22
156.0934 760763.9 6
157.1012 5010740 43
158.1088 215931 1
159.0804 3715037.8 32
159.1168 4285024 37
160.0882 245759.9 2
161.0961 1505808.1 13
161.1323 401687.5 3
163.0753 256053.1 2
163.1118 382861.7 3
165.0697 495519.2 4
165.091 760941.5 6
167.0856 661114.6 5
167.1067 241837.3 2
168.0935 366578.3 3
169.1011 3377671.8 29
170.1088 205418.5 1
171.0805 518357.9 4
171.1168 6525781 56
173.0961 1927279.9 16
173.1324 1294670.6 11
175.1117 912990.2 7
177.091 2936036.5 25
177.1272 487617.3 4
179.0855 599128.9 5
179.1065 290478 2
180.0931 361033.7 3
181.1011 1462493.1 12
182.1094 489543.6 4
183.0805 324142.5 2
183.1169 2876760.8 25
184.1244 117962.8 1
185.0961 1192923.5 10
185.1324 2113648.5 18
187.1117 1203570.4 10
187.1483 333107.2 2
189.0906 189069 1
189.1273 838593.9 7
191.1067 430231 3
193.1013 974668.4 8
194.1092 293471.5 2
195.1169 2639554.5 22
197.0961 632631.5 5
197.1325 4292869 37
199.1118 1270354.2 11
199.1481 594476.4 5
201.091 117528.2 1
201.1274 1492020.5 12
203.1069 410931 3
203.1431 207535.6 1
205.1013 388627.2 3
205.1222 272254.4 2
206.109 328183.8 2
207.1168 787625.6 6
208.1246 186801.8 1
209.0962 123832.6 1
209.1324 1400533.6 12
211.1117 707617.4 6
211.148 1100443 9
213.1273 1173993.8 10
215.1064 352428.5 3
215.1429 877385.5 7
217.1223 492008.2 4
219.1164 445033.3 3
219.1381 959475.8 8
220.1249 195909.6 1
221.1324 1570364.4 13
223.1118 299151.9 2
223.148 952910.9 8
225.1272 645625.1 5
225.1639 552816.4 4
227.143 694057.9 6
229.1221 304577.2 2
231.1169 120949.6 1
231.1379 1361709.9 11
233.132 559728 4
235.1483 1162104.1 10
237.1273 614473.6 5
237.164 509748.3 4
239.1431 2256126 19
241.1222 226899.2 1
241.1589 430555.4 3
243.1379 286753 2
247.1481 565225.8 4
249.1641 433721.9 3
251.1429 570716.8 4
251.1788 384398.9 3
253.1589 1077199 9
255.1378 431800.5 3
257.1534 1827705.4 15
261.1635 393794 3
263.1432 119524.2 1
263.1791 219722.2 1
265.1585 548421.9 4
267.1744 331079.3 2
269.1538 336788.7 2
269.1899 122107 1
271.1695 125678.3 1
275.143 125898.3 1
275.1791 240021.9 2
276.1873 242246.4 2
279.1384 178719.5 1
279.1745 288510.7 2
281.1534 255693.2 2
283.1697 440767.3 3
285.1849 320953.2 2
287.1797 280977.1 2
289.159 116595.3 1
289.195 947124.5 8
291.1743 211853.5 1
293.1531 380168.3 3
295.1693 1118012.5 9
303.2104 123828.4 1
305.1899 315066.5 2
307.1694 116249.3 1
307.2055 1255408.8 10
309.1849 191943.8 1
313.1949 454924 3
321.1851 233683 2
321.2209 574754.5 5
323.1999 226275.5 1
331.2055 1304706.6 11
349.2161 3799897 33
367.2269 114671840 999
//
