ACCESSION: MSBNK-Athens_Univ-AU239403
RECORD_TITLE: Canrenone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.694 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$FOCUSED_ION: BASE_PEAK 341.2114
MS$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: splash10-0006-0945000000-8b1c4d8ca60cd8a9013d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0686 C9H9+ 1 117.0699 -11.25
119.0848 C9H11+ 1 119.0855 -6.08
121.0641 C8H9O+ 1 121.0648 -5.61
121.1004 C9H13+ 1 121.1012 -6.08
123.0797 C8H11O+ 1 123.0804 -6.26
125.0594 C7H9O2+ 1 125.0597 -2.62
128.0614 C10H8+ 1 128.0621 -5.2
129.0684 C10H9+ 1 129.0699 -11.63
131.0847 C10H11+ 1 131.0855 -6.36
132.0873 C9[13]CH11+ 1 132.0894 -16.07
133.0637 C9H9O+ 1 133.0648 -8.11
133.1003 C10H13+ 1 133.1012 -6.27
135.0793 C9H11O+ 1 135.0804 -8.44
135.1164 C10H15+ 1 135.1168 -3.4
137.0944 C9H13O+ 1 137.0961 -12.36
141.069 C11H9+ 1 141.0699 -6.39
143.0843 C11H11+ 1 143.0855 -8.34
144.0881 C10[13]CH11+ 1 144.0894 -9.46
145.0633 C10H9O+ 1 145.0648 -10.09
145.0999 C11H13+ 1 145.1012 -8.84
146.103 C10[13]CH13+ 1 146.1051 -14.3
147.0791 C10H11O+ 1 147.0804 -9.42
147.1161 C11H15+ 1 147.1168 -4.6
148.0832 C9[13]CH11O+ 1 148.0843 -7.7
149.0955 C10H13O+ 1 149.0961 -3.84
153.0904 C9H13O2+ 1 153.091 -4.2
155.0843 C12H11+ 1 155.0855 -7.59
157.0998 C12H13+ 1 157.1012 -8.66
158.1042 C11[13]CH13+ 1 158.1051 -5.78
159.0792 C11H11O+ 1 159.0804 -7.92
159.1156 C12H15+ 1 159.1168 -7.72
160.0838 C10[13]CH11O+ 1 160.0843 -3.47
160.1186 C11[13]CH15+ 1 160.1207 -13.43
161.095 C11H13O+ 1 161.0961 -6.99
161.1309 C12H17+ 1 161.1325 -9.93
162.0983 C10[13]CH13O+ 1 162.1 -10.19
163.1107 C11H15O+ 1 163.1117 -6.31
164.113 C10[13]CH15O+ 1 164.1156 -16.19
165.0898 C10H13O2+ 1 165.091 -7.45
166.0931 C9[13]CH13O2+ 1 166.0949 -10.75
167.1059 C10H15O2+ 1 167.1067 -4.36
169.0998 C13H13+ 1 169.1012 -7.86
170.1038 C12[13]CH13+ 1 170.1051 -7.55
171.0789 C12H11O+ 1 171.0804 -9.21
171.1156 C13H15+ 1 171.1168 -6.99
172.1193 C12[13]CH15+ 1 172.1207 -8.07
173.0949 C12H13O+ 1 173.0961 -7
174.0987 C11[13]CH13O+ 1 174.1 -7.52
175.1106 C12H15O+ 1 175.1117 -6.3
176.1143 C11[13]CH15O+ 1 176.1156 -7.77
177.126 C12H17O+ 1 177.1274 -7.68
179.1056 C11H15O2+ 1 179.1067 -6.03
180.11 C10[13]CH15O2+ 1 180.1106 -3.03
181.1004 C14H13+ 1 181.1012 -4.28
181.1211 C11H17O2+ 1 181.1223 -6.84
183.1158 C14H15+ 1 183.1168 -5.67
184.1199 C13[13]CH15+ 1 184.1207 -4.37
185.0953 C13H13O+ 1 185.0961 -4.44
185.1314 C14H17+ 1 185.1325 -5.74
186.1371 C13[13]CH17+ 1 186.1364 3.87
187.1108 C13H15O+ 1 187.1117 -4.88
188.1139 C12[13]CH15O+ 1 188.1156 -9.48
189.127 C13H17O+ 1 189.1274 -1.91
193.1209 C12H17O2+ 1 193.1223 -7.41
195.116 C15H15+ 1 195.1168 -4.46
197.0951 C14H13O+ 1 197.0961 -5.18
197.1318 C15H17+ 1 197.1325 -3.4
199.1104 C14H15O+ 1 199.1117 -6.86
199.1469 C15H19+ 1 199.1481 -6.3
201.1276 C14H17O+ 1 201.1274 0.84
205.1216 C13H17O2+ 1 205.1223 -3.2
206.1247 C12[13]CH17O2+ 1 206.1262 -7.09
207.1168 C16H15+ 1 207.1168 0.04
207.1348 C13H19O2+ 1 207.138 -15.46
209.1316 C16H17+ 1 209.1325 -4.37
210.138 C16H18+ 1 210.1403 -11.17
211.1112 C15H15O+ 1 211.1117 -2.68
211.145 C16H19+ 1 211.1481 -14.93
213.1265 C15H17O+ 1 213.1274 -4.15
214.131 C14[13]CH17O+ 1 214.1313 -1.56
215.1417 C15H19O+ 1 215.143 -6.42
217.1206 C14H17O2+ 1 217.1223 -7.92
219.1376 C14H19O2+ 1 219.138 -1.58
221.1311 C17H17+ 1 221.1325 -6.01
222.1376 C17H18+ 1 222.1403 -11.99
223.1115 C16H15O+ 1 223.1117 -1.28
223.1472 C17H19+ 1 223.1481 -4.14
224.1506 C16[13]CH19+ 1 224.152 -6.39
225.1275 C16H17O+ 1 225.1274 0.65
225.1631 C17H21+ 1 225.1638 -3
227.1422 C16H19O+ 1 227.143 -3.68
228.1482 C15[13]CH19O+ 1 228.1469 5.68
231.137 C15H19O2+ 1 231.138 -4.09
235.1485 C18H19+ 1 235.1481 1.73
237.1281 C17H17O+ 1 237.1274 2.8
237.1622 C18H21+ 1 237.1638 -6.63
239.1418 C17H19O+ 1 239.143 -5.35
241.1585 C17H21O+ 1 241.1587 -0.75
242.1611 C16[13]CH21O+ 1 242.1626 -6.11
243.1734 C17H23O+ 1 243.1743 -3.99
245.1529 C16H21O2+ 1 245.1536 -3.08
247.147 C19H19+ 1 247.1481 -4.59
249.1254 C18H17O+ 1 249.1274 -8
249.1625 C19H21+ 1 249.1638 -4.93
253.1577 C18H21O+ 1 253.1587 -3.97
257.152 C17H21O2+ 1 257.1536 -6.11
259.1691 C17H23O2+ 1 259.1693 -0.48
260.1718 C16[13]CH23O2+ 1 260.1732 -5.2
261.165 C20H21+ 1 261.1638 4.54
263.1421 C19H19O+ 1 263.143 -3.45
263.1794 C20H23+ 1 263.1794 -0.01
265.1578 C19H21O+ 1 265.1587 -3.37
266.1637 C18[13]CH21O+ 1 266.1626 4.33
267.1386 C18H19O2+ 1 267.138 2.5
267.1748 C19H23O+ 1 267.1743 1.57
268.1826 C19H24O+ 1 268.1822 1.79
269.1858 C19H25O+ 1 269.19 -15.67
271.1674 C18H23O2+ 1 271.1693 -6.73
277.1572 C20H21O+ 1 277.1587 -5.55
277.1947 C21H25+ 1 277.1951 -1.26
279.1742 C20H23O+ 1 279.1743 -0.51
281.154 C19H21O2+ 1 281.1536 1.4
281.1893 C20H25O+ 1 281.19 -2.53
282.1932 C19[13]CH25O+ 1 282.1939 -2.37
283.1685 C19H23O2+ 1 283.1693 -2.6
284.1722 C18[13]CH23O2+ 1 284.1732 -3.21
285.1779 C19H25O2+ 1 285.1849 -24.42
287.1796 C22H23+ 1 287.1794 0.59
295.2052 C21H27O+ 1 295.2056 -1.59
296.2069 C20[13]CH27O+ 1 296.2095 -8.78
297.1852 C20H25O2+ 1 297.1849 1.07
299.2006 C20H27O2+ 1 299.2006 0.14
305.1898 C22H25O+ 1 305.19 -0.49
306.1922 C21[13]CH25O+ 1 306.1939 -5.46
323.2003 C22H27O2+ 1 323.2006 -0.89
324.2033 C21[13]CH27O2+ 1 324.2045 -3.7
326.1882 C21H26O3+ 1 326.1876 1.79
341.2114 C22H29O3+ 1 341.2111 0.91
342.2144 C21[13]CH29O3+ 1 342.215 -1.74
343.2174 C20[13]C2H29O3+ 1 343.2184 -2.71
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
117.0686 1412 7
119.0848 8192 43
121.0641 2056 10
121.1004 4212 22
123.0797 3092 16
125.0594 1392 7
128.0614 1692 8
129.0684 1220 6
131.0847 7764 40
132.0873 1052 5
133.0637 2680 14
133.1003 7968 41
135.0793 6620 34
135.1164 2160 11
137.0944 3304 17
141.069 1876 9
143.0843 22780 119
144.0881 2932 15
145.0633 2120 11
145.0999 22608 118
146.103 2456 12
147.0791 10436 54
147.1161 3712 19
148.0832 1120 5
149.0955 7676 40
153.0904 3848 20
155.0843 3904 20
157.0998 8812 46
158.1042 1228 6
159.0792 8440 44
159.1156 7760 40
160.0838 1348 7
160.1186 1144 6
161.095 15280 80
161.1309 1616 8
162.0983 2484 13
163.1107 8452 44
164.113 988 5
165.0898 7676 40
166.0931 1104 5
167.1059 4000 21
169.0998 32836 172
170.1038 4636 24
171.0789 4580 24
171.1156 5628 29
172.1193 1200 6
173.0949 39292 206
174.0987 5488 28
175.1106 24380 128
176.1143 3376 17
177.126 5572 29
179.1056 13072 68
180.11 1436 7
181.1004 4500 23
181.1211 1836 9
183.1158 7832 41
184.1199 1164 6
185.0953 1656 8
185.1314 10500 55
186.1371 2000 10
187.1108 75316 395
188.1139 11108 58
189.127 3388 17
193.1209 1388 7
195.116 4168 21
197.0951 972 5
197.1318 3284 17
199.1104 4448 23
199.1469 2372 12
201.1276 2440 12
205.1216 43456 228
206.1247 6944 36
207.1168 1692 8
207.1348 1912 10
209.1316 5004 26
210.138 2316 12
211.1112 1764 9
211.145 1516 7
213.1265 4760 25
214.131 1076 5
215.1417 1768 9
217.1206 1480 7
219.1376 1288 6
221.1311 2928 15
222.1376 956 5
223.1115 1372 7
223.1472 4532 23
224.1506 972 5
225.1275 2880 15
225.1631 2804 14
227.1422 4400 23
228.1482 1020 5
231.137 1860 9
235.1485 1596 8
237.1281 1160 6
237.1622 1504 7
239.1418 2296 12
241.1585 4524 23
242.1611 992 5
243.1734 3600 18
245.1529 2748 14
247.147 2200 11
249.1254 964 5
249.1625 1332 6
253.1577 1240 6
257.152 3088 16
259.1691 4564 23
260.1718 1332 6
261.165 2180 11
263.1421 1484 7
263.1794 4012 21
265.1578 7296 38
266.1637 1400 7
267.1386 1116 5
267.1748 1644 8
268.1826 2516 13
269.1858 1024 5
271.1674 2144 11
277.1572 1324 6
277.1947 1840 9
279.1742 3100 16
281.154 1008 5
281.1893 6200 32
282.1932 1516 7
283.1685 26872 141
284.1722 6192 32
285.1779 1076 5
287.1796 2800 14
295.2052 5252 27
296.2069 1916 10
297.1852 1444 7
299.2006 1068 5
305.1898 9688 50
306.1922 3152 16
323.2003 17964 94
324.2033 4268 22
326.1882 1176 6
341.2114 190144 999
342.2144 40296 211
343.2174 6264 32
//
