ACCESSION: MSBNK-Athens_Univ-AU239405
RECORD_TITLE: Canrenone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.688 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$FOCUSED_ION: BASE_PEAK 341.2111
MS$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: splash10-069v-0910000000-2a55684c8484e6071ff4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.05
116.0599 C9H8+ 1 116.0621 -18.54
117.0692 C9H9+ 1 117.0699 -5.68
118.0722 C8[13]CH9+ 1 118.0738 -13.13
119.0846 C9H11+ 1 119.0855 -7.47
120.0875 C8[13]CH11+ 1 120.0894 -15.75
121.064 C8H9O+ 1 121.0648 -6.73
121.0999 C9H13+ 1 121.1012 -10.46
122.103 C8[13]CH13+ 1 122.1051 -16.73
123.0797 C8H11O+ 1 123.0804 -6.42
124.0817 C7[13]CH11O+ 1 124.0843 -21.36
125.0592 C7H9O2+ 1 125.0597 -4.4
127.0551 C10H7+ 1 127.0542 7.15
128.061 C10H8+ 1 128.0621 -7.84
129.0683 C10H9+ 1 129.0699 -11.93
130.0759 C10H10+ 1 130.0777 -13.64
131.0475 C9H7O+ 1 131.0491 -12.2
131.0844 C10H11+ 1 131.0855 -8.75
132.0549 C9H8O+ 1 132.057 -15.89
132.0882 C9[13]CH11+ 1 132.0894 -9.35
133.0641 C9H9O+ 1 133.0648 -5.48
133.1 C10H13+ 1 133.1012 -9.1
134.0711 C9H10O+ 1 134.0726 -11.29
134.1042 C9[13]CH13+ 1 134.1051 -6.36
135.079 C9H11O+ 1 135.0804 -10.67
135.1146 C10H15+ 1 135.1168 -16.22
136.0854 C8[13]CH11O+ 1 136.0843 7.62
137.095 C9H13O+ 1 137.0961 -8.14
141.0686 C11H9+ 1 141.0699 -9.26
142.0763 C11H10+ 1 142.0777 -9.85
143.0841 C11H11+ 1 143.0855 -9.84
144.0557 C10H8O+ 1 144.057 -9.04
144.0892 C10[13]CH11+ 1 144.0894 -1.58
145.0633 C10H9O+ 1 145.0648 -10.2
145.0999 C11H13+ 1 145.1012 -8.95
146.0702 C10H10O+ 1 146.0726 -16.49
146.104 C10[13]CH13+ 1 146.1051 -7.66
147.0789 C10H11O+ 1 147.0804 -10.82
147.1151 C11H15+ 1 147.1168 -11.47
149.0944 C10H13O+ 1 149.0961 -11.32
152.0603 C12H8+ 1 152.0621 -11.45
153.0682 C12H9+ 1 153.0699 -10.97
154.0761 C12H10+ 1 154.0777 -10.26
155.0843 C12H11+ 1 155.0855 -8.04
156.091 C12H12+ 1 156.0934 -14.96
157.0641 C11H9O+ 1 157.0648 -4.35
157.0999 C12H13+ 1 157.1012 -7.93
158.0712 C11H10O+ 1 158.0726 -8.89
158.104 C11[13]CH13+ 1 158.1051 -7.09
159.0784 C11H11O+ 1 159.0804 -12.96
159.1154 C12H15+ 1 159.1168 -8.91
160.0856 C11H12O+ 1 160.0883 -16.63
160.1192 C11[13]CH15+ 1 160.1207 -9.74
161.0949 C11H13O+ 1 161.0961 -7.27
161.1298 C12H17+ 1 161.1325 -16.38
162.0992 C10[13]CH13O+ 1 162.1 -4.98
163.1103 C11H15O+ 1 163.1117 -9.09
165.0688 C13H9+ 1 165.0699 -6.79
165.0896 C10H13O2+ 1 165.091 -8.76
166.0761 C13H10+ 1 166.0777 -9.89
167.0842 C13H11+ 1 167.0855 -7.87
168.0909 C13H12+ 1 168.0934 -14.45
169.0996 C13H13+ 1 169.1012 -9.18
170.1064 C13H14+ 1 170.109 -15.12
171.0799 C12H11O+ 1 171.0804 -3.44
171.1151 C13H15+ 1 171.1168 -10.38
172.0847 C12H12O+ 1 172.0883 -20.97
172.1224 C12[13]CH15+ 1 172.1207 9.89
173.0946 C12H13O+ 1 173.0961 -8.69
173.1309 C13H17+ 1 173.1325 -9.1
174.099 C11[13]CH13O+ 1 174.1 -5.82
175.1106 C12H15O+ 1 175.1117 -6.78
176.1151 C11[13]CH15O+ 1 176.1156 -3.19
177.0941 C11H13O2+ 1 177.091 17.58
177.126 C12H17O+ 1 177.1274 -8.13
178.0762 C14H10+ 1 178.0777 -8.33
179.0846 C14H11+ 1 179.0855 -4.99
179.1053 C11H15O2+ 1 179.1067 -7.3
180.0908 C14H12+ 1 180.0934 -14.01
181.0995 C14H13+ 1 181.1012 -9.11
182.1053 C13[13]CH13+ 1 182.1051 1.23
183.0795 C13H11O+ 1 183.0804 -5.16
183.1159 C14H15+ 1 183.1168 -5.03
184.085 C13H12O+ 1 184.0883 -17.78
184.121 C13[13]CH15+ 1 184.1207 1.72
185.0961 C13H13O+ 1 185.0961 0.19
185.131 C14H17+ 1 185.1325 -8.14
186.0997 C13H14O+ 1 186.1039 -22.91
186.1367 C14H18+ 1 186.1403 -19.49
187.1102 C13H15O+ 1 187.1117 -8.44
187.1454 C14H19+ 1 187.1481 -14.64
188.1147 C12[13]CH15O+ 1 188.1156 -5.27
189.1255 C13H17O+ 1 189.1274 -10
191.0845 C15H11+ 1 191.0855 -5.16
192.0912 C15H12+ 1 192.0934 -11.07
193.0999 C15H13+ 1 193.1012 -6.76
194.1078 C15H14+ 1 194.109 -6.26
195.1149 C15H15+ 1 195.1168 -9.68
196.1208 C15H16+ 1 196.1247 -19.77
197.0959 C14H13O+ 1 197.0961 -1.06
197.1304 C15H17+ 1 197.1325 -10.57
198.1014 C14H14O+ 1 198.1039 -12.58
198.136 C15H18+ 1 198.1403 -21.47
199.1096 C14H15O+ 1 199.1117 -10.54
199.1467 C15H19+ 1 199.1481 -7.01
200.1149 C14H16O+ 1 200.1196 -23.13
201.1265 C14H17O+ 1 201.1274 -4.2
201.1637 C15H21+ 1 201.1638 -0.45
203.0854 C16H11+ 1 203.0855 -0.83
204.0893 C16H12+ 1 204.0934 -19.73
205.1006 C16H13+ 1 205.1012 -2.7
205.1208 C13H17O2+ 1 205.1223 -7.46
206.1071 C16H14+ 1 206.109 -9.17
207.1154 C16H15+ 1 207.1168 -6.83
208.1234 C16H16+ 1 208.1247 -6.23
209.0952 C15H13O+ 1 209.0961 -4.45
209.1307 C16H17+ 1 209.1325 -8.41
210.1383 C16H18+ 1 210.1403 -9.5
211.1093 C15H15O+ 1 211.1117 -11.41
211.146 C16H19+ 1 211.1481 -9.97
212.1513 C16H20+ 1 212.156 -21.92
213.1266 C15H17O+ 1 213.1274 -3.8
214.1319 C15H18O+ 1 214.1352 -15.71
217.1007 C17H13+ 1 217.1012 -2.23
217.1218 C14H17O2+ 1 217.1223 -2.46
219.1167 C17H15+ 1 219.1168 -0.69
220.1232 C17H16+ 1 220.1247 -6.43
221.1311 C17H17+ 1 221.1325 -6.37
222.1366 C17H18+ 1 222.1403 -16.65
223.1119 C16H15O+ 1 223.1117 0.55
223.1476 C17H19+ 1 223.1481 -2.49
224.1174 C16H16O+ 1 224.1196 -9.61
224.1513 C17H20+ 1 224.156 -20.69
225.1281 C16H17O+ 1 225.1274 3.34
225.163 C17H21+ 1 225.1638 -3.63
226.1306 C16H18O+ 1 226.1352 -20.61
226.1661 C17H22+ 1 226.1716 -24.51
227.1402 C16H19O+ 1 227.143 -12.53
228.1492 C16H20O+ 1 228.1509 -7.26
231.1146 C18H15+ 1 231.1168 -9.55
232.121 C18H16+ 1 232.1247 -15.53
233.129 C18H17+ 1 233.1325 -14.96
235.1471 C18H19+ 1 235.1481 -4.47
236.151 C17[13]CH19+ 1 236.152 -4.56
237.1286 C17H17O+ 1 237.1274 5.15
237.1639 C18H21+ 1 237.1638 0.37
239.1425 C17H19O+ 1 239.143 -2.09
239.1771 C18H23+ 1 239.1794 -9.68
240.1472 C17H20O+ 1 240.1509 -15.26
241.1178 C16H17O2+ 1 241.1223 -18.56
241.1553 C17H21O+ 1 241.1587 -14.2
247.146 C19H19+ 1 247.1481 -8.43
248.1536 C19H20+ 1 248.156 -9.37
249.1624 C19H21+ 1 249.1638 -5.38
251.1448 C18H19O+ 1 251.143 7.09
252.1483 C18H20O+ 1 252.1509 -10.32
253.1579 C18H21O+ 1 253.1587 -3.19
254.1613 C17[13]CH21O+ 1 254.1626 -5.03
257.1515 C17H21O2+ 1 257.1536 -8.19
263.1775 C20H23+ 1 263.1794 -7.29
265.1589 C19H21O+ 1 265.1587 0.69
266.1687 C19H22O+ 1 266.1665 8.15
267.1735 C19H23O+ 1 267.1743 -3.13
268.1804 C19H24O+ 1 268.1822 -6.59
271.1681 C18H23O2+ 1 271.1693 -4.43
283.1693 C19H23O2+ 1 283.1693 0.33
341.2089 C22H29O3+ 1 341.2111 -6.38
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
115.0534 4600 164
116.0599 892 31
117.0692 5988 214
118.0722 980 35
119.0846 11596 415
120.0875 1616 57
121.064 2120 75
121.0999 2864 102
122.103 488 17
123.0797 2164 77
124.0817 304 10
125.0592 632 22
127.0551 892 31
128.061 12564 450
129.0683 11264 403
130.0759 4216 151
131.0475 1192 42
131.0844 18144 650
132.0549 556 19
132.0882 2040 73
133.0641 3708 132
133.1 8432 302
134.0711 748 26
134.1042 1236 44
135.079 4296 153
135.1146 832 29
136.0854 380 13
137.095 972 34
141.0686 10200 365
142.0763 9532 341
143.0841 27876 999
144.0557 1620 58
144.0892 3740 134
145.0633 3612 129
145.0999 26140 936
146.0702 1616 57
146.104 2740 98
147.0789 7664 274
147.1151 2648 94
149.0944 5588 200
152.0603 892 31
153.0682 3472 124
154.0761 7636 273
155.0843 11356 406
156.091 5356 191
157.0641 796 28
157.0999 14564 521
158.0712 3460 123
158.104 2020 72
159.0784 4696 168
159.1154 7388 264
160.0856 1776 63
160.1192 972 34
161.0949 7184 257
161.1298 616 22
162.0992 1420 50
163.1103 3388 121
165.0688 2528 90
165.0896 916 32
166.0761 1620 58
167.0842 3028 108
168.0909 3812 136
169.0996 16388 587
170.1064 6020 215
171.0799 1632 58
171.1151 5672 203
172.0847 616 22
172.1224 852 30
173.0946 13332 477
173.1309 2152 77
174.099 1604 57
175.1106 7092 254
176.1151 704 25
177.0941 348 12
177.126 1312 47
178.0762 740 26
179.0846 2652 95
179.1053 912 32
180.0908 1812 64
181.0995 8120 290
182.1053 1856 66
183.0795 536 19
183.1159 7972 285
184.085 784 28
184.121 1568 56
185.0961 940 33
185.131 5568 199
186.0997 312 11
186.1367 1584 56
187.1102 5320 190
187.1454 520 18
188.1147 836 29
189.1255 704 25
191.0845 600 21
192.0912 1444 51
193.0999 3196 114
194.1078 2096 75
195.1149 5852 209
196.1208 1848 66
197.0959 1172 42
197.1304 3156 113
198.1014 820 29
198.136 996 35
199.1096 1488 53
199.1467 1336 47
200.1149 512 18
201.1265 780 27
201.1637 316 11
203.0854 356 12
204.0893 400 14
205.1006 1084 38
205.1208 1256 45
206.1071 1480 53
207.1154 1856 66
208.1234 1680 60
209.0952 468 16
209.1307 3360 120
210.1383 1212 43
211.1093 1116 39
211.146 1028 36
212.1513 460 16
213.1266 1288 46
214.1319 516 18
217.1007 620 22
217.1218 376 13
219.1167 968 34
220.1232 760 27
221.1311 2208 79
222.1366 748 26
223.1119 508 18
223.1476 2260 80
224.1174 456 16
224.1513 784 28
225.1281 616 22
225.163 1236 44
226.1306 484 17
226.1661 352 12
227.1402 1000 35
228.1492 488 17
231.1146 640 22
232.121 756 27
233.129 984 35
235.1471 1520 54
236.151 480 17
237.1286 660 23
237.1639 636 22
239.1425 1120 40
239.1771 464 16
240.1472 448 16
241.1178 308 11
241.1553 348 12
247.146 640 22
248.1536 440 15
249.1624 844 30
251.1448 316 11
252.1483 304 10
253.1579 1552 55
254.1613 396 14
257.1515 336 12
263.1775 620 22
265.1589 700 25
266.1687 384 13
267.1735 900 32
268.1804 1024 36
271.1681 332 11
283.1693 892 31
341.2089 332 11
//
