ACCESSION: MSBNK-Athens_Univ-AU239404
RECORD_TITLE: Canrenone; LC-ESI-QTOF; MS2; CE: 40 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 2394
CH$NAME: Canrenone
CH$NAME: UJVLDDZCTMKXJK-AFDHUMPMSA-N
CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28O3
CH$EXACT_MASS: 340.2038448
CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1
CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1
CH$LINK: CAS
976-71-6
CH$LINK: PUBCHEM
CID:24728626
CH$LINK: INCHIKEY
UJVLDDZCTMKXJK-AFDHUMPMSA-N
CH$LINK: CHEMSPIDER
21112020
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.693 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$FOCUSED_ION: BASE_PEAK 341.2106
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
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: splash10-01bm-0920000000-ac00b435d82e3e6b3cd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0851 C8H11+ 1 107.0855 -3.69
115.0537 C9H7+ 1 115.0542 -4.86
116.06 C9H8+ 1 116.0621 -17.46
117.0687 C9H9+ 1 117.0699 -10.29
119.0845 C9H11+ 1 119.0855 -8.74
120.0885 C8[13]CH11+ 1 120.0894 -7.61
121.0637 C8H9O+ 1 121.0648 -9.18
121.1 C9H13+ 1 121.1012 -9.51
122.1045 C8[13]CH13+ 1 122.1051 -4.66
123.0792 C8H11O+ 1 123.0804 -9.97
125.0585 C7H9O2+ 1 125.0597 -9.38
127.0535 C10H7+ 1 127.0542 -5.66
128.0613 C10H8+ 1 128.0621 -6.06
129.0685 C10H9+ 1 129.0699 -10.3
130.076 C10H10+ 1 130.0777 -13.23
131.0841 C10H11+ 1 131.0855 -10.61
132.0569 C9H8O+ 1 132.057 -0.15
132.0879 C9[13]CH11+ 1 132.0894 -11.54
133.0638 C9H9O+ 1 133.0648 -7.75
133.1001 C10H13+ 1 133.1012 -7.97
134.1044 C9[13]CH13+ 1 134.1051 -4.71
135.0793 C9H11O+ 1 135.0804 -8.44
135.115 C10H15+ 1 135.1168 -13.86
136.0832 C8[13]CH11O+ 1 136.0843 -8.41
137.0943 C9H13O+ 1 137.0961 -12.79
141.0684 C11H9+ 1 141.0699 -10.69
142.076 C11H10+ 1 142.0777 -11.64
143.0842 C11H11+ 1 143.0855 -9.37
144.0545 C10H8O+ 1 144.057 -16.8
144.0882 C10[13]CH11+ 1 144.0894 -8.86
145.0628 C10H9O+ 1 145.0648 -13.39
145.0999 C11H13+ 1 145.1012 -9.09
146.07 C10H10O+ 1 146.0726 -18.09
146.1038 C10[13]CH13+ 1 146.1051 -8.98
147.0791 C10H11O+ 1 147.0804 -8.89
147.1152 C11H15+ 1 147.1168 -11.18
148.0843 C9[13]CH11O+ 1 148.0843 -0.02
149.0943 C10H13O+ 1 149.0961 -11.99
149.1313 C11H17+ 1 149.1325 -7.61
150.0981 C9[13]CH13O+ 1 150.1 -12.42
151.0745 C9H11O2+ 1 151.0754 -5.4
151.1092 C10H15O+ 1 151.1117 -16.56
152.0596 C12H8+ 1 152.0621 -16.25
153.0684 C12H9+ 1 153.0699 -9.67
153.0893 C9H13O2+ 1 153.091 -11.03
154.076 C12H10+ 1 154.0777 -11.34
155.0839 C12H11+ 1 155.0855 -10.5
156.0902 C12H12+ 1 156.0934 -19.93
157.0998 C12H13+ 1 157.1012 -8.65
158.0715 C11H10O+ 1 158.0726 -7.26
158.104 C11[13]CH13+ 1 158.1051 -7.11
159.0787 C11H11O+ 1 159.0804 -10.7
159.1152 C12H15+ 1 159.1168 -10.35
160.0852 C11H12O+ 1 160.0883 -19.06
160.1189 C11[13]CH15+ 1 160.1207 -11.34
161.0945 C11H13O+ 1 161.0961 -9.7
161.1312 C12H17+ 1 161.1325 -7.7
162.0991 C10[13]CH13O+ 1 162.1 -5.25
163.0736 C10H11O2+ 1 163.0754 -11.06
163.1103 C11H15O+ 1 163.1117 -9.03
164.1133 C10[13]CH15O+ 1 164.1156 -14.52
165.0689 C13H9+ 1 165.0699 -6.03
165.0895 C10H13O2+ 1 165.091 -9.12
166.0742 C13H10+ 1 166.0777 -21.1
166.0933 C9[13]CH13O2+ 1 166.0949 -9.39
167.0848 C13H11+ 1 167.0855 -4.1
167.1059 C10H15O2+ 1 167.1067 -4.35
168.0921 C13H12+ 1 168.0934 -7.6
169.0997 C13H13+ 1 169.1012 -8.94
170.1058 C12[13]CH13+ 1 170.1051 4.1
171.0789 C12H11O+ 1 171.0804 -8.94
171.1153 C13H15+ 1 171.1168 -8.77
172.0858 C12H12O+ 1 172.0883 -14.49
172.1204 C12[13]CH15+ 1 172.1207 -1.79
173.0948 C12H13O+ 1 173.0961 -7.24
173.1315 C13H17+ 1 173.1325 -5.82
174.0985 C11[13]CH13O+ 1 174.1 -8.73
175.1102 C12H15O+ 1 175.1117 -8.98
176.1141 C11[13]CH15O+ 1 176.1156 -8.74
177.0902 C11H13O2+ 1 177.091 -4.64
177.1253 C12H17O+ 1 177.1274 -12.07
178.1295 C11[13]CH17O+ 1 178.1313 -10.25
179.0836 C14H11+ 1 179.0855 -10.87
179.1056 C11H15O2+ 1 179.1067 -6.06
180.0912 C14H12+ 1 180.0934 -12.15
180.1082 C10[13]CH15O2+ 1 180.1106 -12.9
181.0993 C14H13+ 1 181.1012 -10.44
181.1247 C11H17O2+ 1 181.1223 13.32
182.1053 C14H14+ 1 182.109 -20.22
183.1155 C14H15+ 1 183.1168 -6.98
184.0856 C13H12O+ 1 184.0883 -14.27
184.1192 C13[13]CH15+ 1 184.1207 -8.1
185.0943 C13H13O+ 1 185.0961 -9.88
185.131 C14H17+ 1 185.1325 -7.75
186.1368 C13[13]CH17+ 1 186.1364 2.1
187.1102 C13H15O+ 1 187.1117 -8.31
188.1138 C12[13]CH15O+ 1 188.1156 -10.01
189.1256 C13H17O+ 1 189.1274 -9.35
190.1292 C12[13]CH17O+ 1 190.1313 -11.05
191.1053 C12H15O2+ 1 191.1067 -6.89
192.0916 C15H12+ 1 192.0934 -9.26
193.098 C15H13+ 1 193.1012 -16.57
193.1208 C12H17O2+ 1 193.1223 -7.68
194.107 C15H14+ 1 194.109 -10.42
195.1153 C15H15+ 1 195.1168 -7.61
196.121 C15H16+ 1 196.1247 -18.66
197.095 C14H13O+ 1 197.0961 -5.46
197.1312 C15H17+ 1 197.1325 -6.39
198.1033 C14H14O+ 1 198.1039 -3.2
198.1347 C14[13]CH17+ 1 198.1364 -8.58
199.1098 C14H15O+ 1 199.1117 -9.79
199.147 C15H19+ 1 199.1481 -5.68
200.1155 C14H16O+ 1 200.1196 -20.24
200.1507 C14[13]CH19+ 1 200.152 -6.49
201.1252 C14H17O+ 1 201.1274 -10.68
201.16 C15H21+ 1 201.1638 -18.75
202.1317 C13[13]CH17O+ 1 202.1313 1.86
203.0831 C16H11+ 1 203.0855 -11.93
205.1002 C16H13+ 1 205.1012 -4.74
205.121 C13H17O2+ 1 205.1223 -6.27
206.11 C16H14+ 1 206.109 4.84
206.125 C12[13]CH17O2+ 1 206.1262 -5.72
207.1161 C16H15+ 1 207.1168 -3.73
208.1226 C16H16+ 1 208.1247 -9.72
209.0918 C15H13O+ 1 209.0961 -20.43
209.1313 C16H17+ 1 209.1325 -5.67
210.1033 C15H14O+ 1 210.1039 -2.91
210.1381 C16H18+ 1 210.1403 -10.67
211.1106 C15H15O+ 1 211.1117 -5.42
211.1451 C16H19+ 1 211.1481 -14.26
212.1175 C15H16O+ 1 212.1196 -9.65
212.1537 C15[13]CH19+ 1 212.152 7.88
213.1254 C15H17O+ 1 213.1274 -9.13
214.1311 C14[13]CH17O+ 1 214.1313 -0.87
215.1048 C14H15O2+ 1 215.1067 -8.58
215.139 C15H19O+ 1 215.143 -18.98
217.1006 C17H13+ 1 217.1012 -2.44
217.1195 C14H17O2+ 1 217.1223 -12.99
218.1066 C17H14+ 1 218.109 -11.08
219.1173 C17H15+ 1 219.1168 2.28
219.1367 C14H19O2+ 1 219.138 -5.7
220.121 C16[13]CH15+ 1 220.1207 1.22
221.1317 C17H17+ 1 221.1325 -3.52
222.1351 C16[13]CH17+ 1 222.1364 -5.62
223.1104 C16H15O+ 1 223.1117 -5.92
223.1465 C17H19+ 1 223.1481 -7.18
224.1506 C16[13]CH19+ 1 224.152 -6.28
225.1249 C16H17O+ 1 225.1274 -11.24
225.1625 C17H21+ 1 225.1638 -5.47
226.1343 C15[13]CH17O+ 1 226.1313 13.29
226.1689 C16[13]CH21+ 1 226.1677 5.22
227.1414 C16H19O+ 1 227.143 -7.35
228.148 C16H20O+ 1 228.1509 -12.6
229.1234 C15H17O2+ 1 229.1223 4.78
229.153 C16H21O+ 1 229.1587 -24.98
231.1139 C18H15+ 1 231.1168 -12.59
231.1365 C15H19O2+ 1 231.138 -6.37
232.1229 C18H16+ 1 232.1247 -7.59
233.1325 C18H17+ 1 233.1325 0.15
234.1412 C18H18+ 1 234.1403 3.7
235.1111 C17H15O+ 1 235.1117 -2.93
235.1469 C18H19+ 1 235.1481 -5.37
236.1513 C17[13]CH19+ 1 236.152 -3.15
237.1255 C17H17O+ 1 237.1274 -8
237.1632 C18H21+ 1 237.1638 -2.59
238.131 C17H18O+ 1 238.1352 -17.65
239.1428 C17H19O+ 1 239.143 -1.15
239.177 C18H23+ 1 239.1794 -10.17
240.1471 C17H20O+ 1 240.1509 -15.5
241.1193 C16H17O2+ 1 241.1223 -12.64
241.1581 C17H21O+ 1 241.1587 -2.35
243.1726 C17H23O+ 1 243.1743 -7.23
244.1764 C16[13]CH23O+ 1 244.1782 -7.51
245.1318 C19H17+ 1 245.1325 -2.64
245.1523 C16H21O2+ 1 245.1536 -5.36
246.1378 C19H18+ 1 246.1403 -10.23
247.1475 C19H19+ 1 247.1481 -2.45
248.1524 C19H20+ 1 248.156 -14.31
249.1274 C18H17O+ 1 249.1274 0.12
249.1598 C19H21+ 1 249.1638 -16.04
250.1329 C18H18O+ 1 250.1352 -9.37
250.1704 C19H22+ 1 250.1716 -4.61
251.1418 C18H19O+ 1 251.143 -4.79
251.1822 C19H23+ 1 251.1794 10.9
252.1457 C18H20O+ 1 252.1509 -20.44
253.1177 C17H17O2+ 1 253.1223 -18.06
253.1584 C18H21O+ 1 253.1587 -1.12
253.1958 C19H25+ 1 253.1951 2.69
254.1632 C17[13]CH21O+ 1 254.1626 2.31
255.1363 C17H19O2+ 1 255.138 -6.49
257.1283 C20H17+ 1 257.1325 -16.27
257.1533 C17H21O2+ 1 257.1536 -1.11
258.1596 C16[13]CH21O2+ 1 258.1575 8.06
259.1506 C20H19+ 1 259.1481 9.39
259.1687 C17H23O2+ 1 259.1693 -2.33
261.1633 C20H21+ 1 261.1638 -1.67
262.1653 C19[13]CH21+ 1 262.1677 -9.02
263.1409 C19H19O+ 1 263.143 -8.05
263.178 C20H23+ 1 263.1794 -5.52
264.1829 C20H24+ 1 264.1873 -16.65
265.157 C19H21O+ 1 265.1587 -6.32
266.1656 C19H22O+ 1 266.1665 -3.32
267.1376 C18H19O2+ 1 267.138 -1.21
267.1735 C19H23O+ 1 267.1743 -3.24
268.1429 C18H20O2+ 1 268.1458 -10.92
268.1806 C19H24O+ 1 268.1822 -5.87
269.1831 C18[13]CH24O+ 1 269.1861 -11.13
271.1692 C18H23O2+ 1 271.1693 -0.09
272.1607 C21H20+ 1 272.156 17.6
277.1565 C20H21O+ 1 277.1587 -7.93
277.1965 C21H25+ 1 277.1951 5.14
279.173 C20H23O+ 1 279.1743 -4.98
280.1773 C20H24O+ 1 280.1822 -17.51
281.1524 C19H21O2+ 1 281.1536 -4.14
281.1899 C20H25O+ 1 281.19 -0.27
282.1943 C19[13]CH25O+ 1 282.1939 1.44
283.1686 C19H23O2+ 1 283.1693 -2.32
284.1713 C18[13]CH23O2+ 1 284.1732 -6.68
285.1496 C18H21O3+ 1 285.1485 3.73
287.1773 C22H23+ 1 287.1794 -7.56
290.1705 C21H22O+ 1 290.1665 13.6
295.1716 C20H23O2+ 1 295.1693 8.07
295.2063 C21H27O+ 1 295.2056 2.17
296.2139 C20[13]CH27O+ 1 296.2095 14.64
297.1826 C20H25O2+ 1 297.1849 -7.83
299.1997 C20H27O2+ 1 299.2006 -2.92
305.1895 C22H25O+ 1 305.19 -1.73
306.1989 C21[13]CH25O+ 1 306.1939 16.3
308.1771 C21H24O2+ 1 308.1771 -0.04
323.1997 C22H27O2+ 1 323.2006 -2.74
324.2027 C21[13]CH27O2+ 1 324.2045 -5.43
326.1874 C21H26O3+ 1 326.1876 -0.83
341.2091 C22H29O3+ 1 341.2111 -6.02
342.2162 C21[13]CH29O3+ 1 342.215 3.4
PK$NUM_PEAK: 234
PK$PEAK: m/z int. rel.int.
107.0851 344 10
115.0537 2728 79
116.06 776 22
117.0687 3384 99
119.0845 14188 415
120.0885 1536 44
121.0637 3328 97
121.1 4016 117
122.1045 368 10
123.0792 3532 103
125.0585 1496 43
127.0535 508 14
128.0613 5176 151
129.0685 5932 173
130.076 1492 43
131.0841 16860 493
132.0569 604 17
132.0879 2652 77
133.0638 3576 104
133.1001 12676 370
134.1044 1028 30
135.0793 6300 184
135.115 1836 53
136.0832 616 18
137.0943 1904 55
141.0684 5680 166
142.076 5040 147
143.0842 34140 999
144.0545 1024 29
144.0882 4764 139
145.0628 3772 110
145.0999 33980 994
146.07 1040 30
146.1038 3776 110
147.0791 12932 378
147.1152 5436 159
148.0843 2300 67
149.0943 9612 281
149.1313 596 17
150.0981 1208 35
151.0745 484 14
151.1092 580 16
152.0596 312 9
153.0684 1500 43
153.0893 1608 47
154.076 4312 126
155.0839 7704 225
156.0902 2528 73
157.0998 15804 462
158.0715 1840 53
158.104 2160 63
159.0787 7496 219
159.1152 11768 344
160.0852 1724 50
160.1189 1696 49
161.0945 13516 395
161.1312 1956 57
162.0991 1636 47
163.0736 724 21
163.1103 6980 204
164.1133 864 25
165.0689 1044 30
165.0895 4604 134
166.0742 416 12
166.0933 524 15
167.0848 2436 71
167.1059 1320 38
168.0921 1628 47
169.0997 31276 915
170.1058 6984 204
171.0789 2760 80
171.1153 7912 231
172.0858 1184 34
172.1204 1388 40
173.0948 29080 850
173.1315 2148 62
174.0985 4744 138
175.1102 17872 522
176.1141 2044 59
177.0902 704 20
177.1253 4596 134
178.1295 676 19
179.0836 1504 44
179.1056 6896 201
180.0912 1388 40
180.1082 840 24
181.0993 7392 216
181.1247 392 11
182.1053 2032 59
183.1155 11404 333
184.0856 652 19
184.1192 1820 53
185.0943 2088 61
185.131 14624 427
186.1368 3308 96
187.1102 24392 713
188.1138 4312 126
189.1256 2428 71
190.1292 312 9
191.1053 868 25
192.0916 624 18
193.098 1972 57
193.1208 628 18
194.107 2024 59
195.1153 5476 160
196.121 1532 44
197.095 736 21
197.1312 4216 123
198.1033 456 13
198.1347 1176 34
199.1098 4252 124
199.147 2692 78
200.1155 1140 33
200.1507 568 16
201.1252 1820 53
201.16 380 11
202.1317 368 10
203.0831 304 8
205.1002 632 18
205.121 10972 321
206.11 620 18
206.125 1664 48
207.1161 2548 74
208.1226 2384 69
209.0918 908 26
209.1313 4204 123
210.1033 444 12
210.1381 2944 86
211.1106 1432 41
211.1451 2052 60
212.1175 660 19
212.1537 636 18
213.1254 3200 93
214.1311 792 23
215.1048 620 18
215.139 1072 31
217.1006 656 19
217.1195 872 25
218.1066 624 18
219.1173 1364 39
219.1367 656 19
220.121 508 14
221.1317 4724 138
222.1351 1496 43
223.1104 1372 40
223.1465 5428 158
224.1506 1164 34
225.1249 2040 59
225.1625 1772 51
226.1343 484 14
226.1689 364 10
227.1414 2240 65
228.148 1284 37
229.1234 536 15
229.153 348 10
231.1139 356 10
231.1365 864 25
232.1229 736 21
233.1325 1196 34
234.1412 436 12
235.1111 388 11
235.1469 2668 78
236.1513 548 16
237.1255 688 20
237.1632 1652 48
238.131 472 13
239.1428 1816 53
239.177 564 16
240.1471 608 17
241.1193 608 17
241.1581 1816 53
243.1726 1532 44
244.1764 308 9
245.1318 488 14
245.1523 684 20
246.1378 716 20
247.1475 1304 38
248.1524 792 23
249.1274 832 24
249.1598 1000 29
250.1329 416 12
250.1704 704 20
251.1418 648 18
251.1822 432 12
252.1457 552 16
253.1177 320 9
253.1584 1420 41
253.1958 452 13
254.1632 436 12
255.1363 392 11
257.1283 368 10
257.1533 1552 45
258.1596 432 12
259.1506 408 11
259.1687 880 25
261.1633 1700 49
262.1653 536 15
263.1409 876 25
263.178 1752 51
264.1829 716 20
265.157 2600 76
266.1656 1008 29
267.1376 696 20
267.1735 1348 39
268.1429 336 9
268.1806 3188 93
269.1831 596 17
271.1692 1148 33
272.1607 328 9
277.1565 872 25
277.1965 812 23
279.173 1296 37
280.1773 520 15
281.1524 612 17
281.1899 2452 71
282.1943 660 19
283.1686 7080 207
284.1713 1444 42
285.1496 344 10
287.1773 692 20
290.1705 304 8
295.1716 440 12
295.2063 988 28
296.2139 336 9
297.1826 320 9
299.1997 300 8
305.1895 2276 66
306.1989 420 12
308.1771 456 13
323.1997 2892 84
324.2027 1052 30
326.1874 888 25
341.2091 9304 272
342.2162 2116 61
//
