ACCESSION: MSBNK-UFZ-WANA050113D9F1PH
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Canrenone
CH$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$EXACT_MASS: 340.203844756
CH$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$LINK: CHEBI
181292
CH$LINK: PUBCHEM
CID:24728626
CH$LINK: INCHIKEY
UJVLDDZCTMKXJK-AFDHUMPMSA-N
CH$LINK: CHEMSPIDER
21112020
CH$LINK: COMPTOX
DTXSID3045930
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.442 min
MS$FOCUSED_ION: BASE_PEAK 289.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8750145
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4j-1910000000-116e11a87f02ad1a7cb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.61
71.049 C4H7O+ 1 71.0491 -1.79
79.0542 C6H7+ 1 79.0542 -0.12
81.07 C6H9+ 1 81.0699 0.95
83.0491 C5H7O+ 1 83.0491 -0.13
91.0543 C7H7+ 1 91.0542 0.28
93.07 C7H9+ 1 93.0699 0.83
95.0855 C7H11+ 1 95.0855 0.22
97.0649 C6H9O+ 1 97.0648 0.67
99.0441 C5H7O2+ 1 99.0441 0.5
105.0699 C8H9+ 1 105.0699 0.37
107.0856 C8H11+ 1 107.0855 0.35
109.0647 C7H9O+ 1 109.0648 -0.56
109.1012 C8H13+ 1 109.1012 -0.22
111.0442 C6H7O2+ 1 111.0441 1.25
111.0807 C7H11O+ 1 111.0804 2.54
113.0598 C6H9O2+ 1 113.0597 1.15
117.0702 C9H9+ 1 117.0699 2.4
119.0856 C9H11+ 1 119.0855 0.5
121.0649 C8H9O+ 1 121.0648 0.5
121.1012 C9H13+ 1 121.1012 0.36
123.0804 C8H11O+ 1 123.0804 -0.08
125.06 C7H9O2+ 1 125.0597 2.49
129.0697 C10H9+ 1 129.0699 -1.28
131.0856 C10H11+ 1 131.0855 0.37
133.0647 C9H9O+ 1 133.0648 -0.6
133.1012 C10H13+ 1 133.1012 0.49
135.0805 C9H11O+ 1 135.0804 0.2
135.1166 C10H15+ 1 135.1168 -1.33
137.0962 C9H13O+ 1 137.0961 0.63
143.0856 C11H11+ 1 143.0855 0.51
145.1013 C11H13+ 1 145.1012 0.6
147.0805 C10H11O+ 1 147.0804 0.13
147.1169 C11H15+ 1 147.1168 0.59
149.0961 C10H13O+ 1 149.0961 0.23
153.0912 C9H13O2+ 1 153.091 1.55
155.0856 C12H11+ 1 155.0855 0.7
157.1013 C12H13+ 1 157.1012 0.77
159.0805 C11H11O+ 1 159.0804 0.32
159.1169 C12H15+ 1 159.1168 0.36
161.0962 C11H13O+ 1 161.0961 0.78
163.1118 C11H15O+ 1 163.1117 0.48
165.0911 C10H13O2+ 1 165.091 0.71
167.1065 C10H15O2+ 1 167.1067 -1.13
169.1013 C13H13+ 1 169.1012 0.58
171.08 C12H11O+ 1 171.0804 -2.58
171.117 C13H15+ 1 171.1168 0.85
173.0962 C12H13O+ 1 173.0961 0.46
175.1118 C12H15O+ 1 175.1117 0.3
177.1277 C12H17O+ 1 177.1274 1.94
179.1068 C11H15O2+ 1 179.1067 0.62
181.1013 C14H13+ 1 181.1012 0.61
183.1168 C14H15+ 1 183.1168 -0.38
185.0962 C13H13O+ 1 185.0961 0.52
185.1326 C14H17+ 1 185.1325 0.8
187.1118 C13H15O+ 1 187.1117 0.38
189.1278 C13H17O+ 1 189.1274 2.09
195.1168 C15H15+ 1 195.1168 0.09
197.1329 C15H17+ 1 197.1325 1.97
199.1115 C14H15O+ 1 199.1117 -1.13
199.1485 C15H19+ 1 199.1481 2.04
201.1268 C14H17O+ 1 201.1274 -3.07
205.1224 C13H17O2+ 1 205.1223 0.43
207.117 C16H15+ 1 207.1168 0.8
209.1325 C16H17+ 1 209.1325 0.09
211.1124 C15H15O+ 1 211.1117 3.26
213.1272 C15H17O+ 1 213.1274 -0.76
215.1426 C15H19O+ 1 215.143 -2.22
217.1233 C14H17O2+ 1 217.1223 4.68
221.1324 C17H17+ 1 221.1325 -0.28
223.1484 C17H19+ 1 223.1481 1.03
225.1271 C16H17O+ 1 225.1274 -1.36
227.1429 C16H19O+ 1 227.143 -0.53
235.148 C18H19+ 1 235.1481 -0.62
237.1272 C17H17O+ 1 237.1274 -0.95
237.1643 C18H21+ 1 237.1638 2.36
239.1423 C17H19O+ 1 239.143 -3.28
241.1587 C17H21O+ 1 241.1587 0.24
243.1743 C17H23O+ 1 243.1743 -0.37
245.1533 C16H21O2+ 1 245.1536 -1.31
249.1269 C18H17O+ 1 249.1274 -1.92
253.1593 C18H21O+ 1 253.1587 2.42
257.1535 C17H21O2+ 1 257.1536 -0.4
259.1698 C17H23O2+ 1 259.1693 2.21
261.1636 C20H21+ 1 261.1638 -0.55
263.1425 C19H19O+ 1 263.143 -2.13
263.1801 C20H23+ 1 263.1794 2.71
265.1589 C19H21O+ 1 265.1587 0.78
267.1734 C19H23O+ 1 267.1743 -3.66
268.1823 C19H24O+ 1 268.1822 0.4
271.1696 C18H23O2+ 1 271.1693 1.17
277.1949 C21H25+ 1 277.1951 -0.76
279.1743 C20H23O+ 1 279.1743 -0.27
281.19 C20H25O+ 1 281.19 -0.04
283.1692 C19H23O2+ 1 283.1693 -0.21
287.1801 C22H23+ 1 287.1794 2.5
295.2058 C21H27O+ 1 295.2056 0.43
297.1842 C20H25O2+ 1 297.1849 -2.41
305.1897 C22H25O+ 1 305.19 -0.86
323.2007 C22H27O2+ 1 323.2006 0.6
341.2109 C22H29O3+ 1 341.2111 -0.78
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
67.054 1344.1 5
71.049 2920.7 12
79.0542 13399.3 56
81.07 5012.1 21
83.0491 18290.8 76
91.0543 13259.8 55
93.07 12703.8 53
95.0855 4741.7 19
97.0649 63713.2 268
99.0441 43874.1 184
105.0699 24808.8 104
107.0856 237354.8 999
109.0647 6101.7 25
109.1012 2682.2 11
111.0442 3692.3 15
111.0807 1301.9 5
113.0598 1843.5 7
117.0702 1860.2 7
119.0856 16634.2 70
121.0649 4976.4 20
121.1012 10977.9 46
123.0804 4397.1 18
125.06 2139.5 9
129.0697 1152.5 4
131.0856 12033.3 50
133.0647 2256.2 9
133.1012 10355 43
135.0805 10984.8 46
135.1166 2331.1 9
137.0962 4673.1 19
143.0856 31130.5 131
145.1013 28626.4 120
147.0805 11479.2 48
147.1169 6494.8 27
149.0961 13998.5 58
153.0912 4341 18
155.0856 6929.4 29
157.1013 13102.7 55
159.0805 11375 47
159.1169 10287.2 43
161.0962 18929.2 79
163.1118 10003.8 42
165.0911 10998.6 46
167.1065 4475.8 18
169.1013 41794.1 175
171.08 2617.9 11
171.117 6078.7 25
173.0962 41932.8 176
175.1118 26148.4 110
177.1277 6097.3 25
179.1068 15037 63
181.1013 4830.2 20
183.1168 11476.6 48
185.0962 1588 6
185.1326 12249.5 51
187.1118 73406.9 308
189.1278 4012.3 16
195.1168 4423.7 18
197.1329 3437.8 14
199.1115 4965.7 20
199.1485 3090.3 13
201.1268 3022.1 12
205.1224 30859.9 129
207.117 1931.8 8
209.1325 6879.7 28
211.1124 2209.4 9
213.1272 3782 15
215.1426 1184.8 4
217.1233 1266.8 5
221.1324 4169.7 17
223.1484 5459.4 22
225.1271 2281.2 9
227.1429 5625.9 23
235.148 4106.1 17
237.1272 2125 8
237.1643 2478.7 10
239.1423 1364.3 5
241.1587 4628.1 19
243.1743 3049.3 12
245.1533 2356.5 9
249.1269 1213.3 5
253.1593 1344.4 5
257.1535 2894 12
259.1698 3268.5 13
261.1636 2609.5 10
263.1425 1126.5 4
263.1801 3198.3 13
265.1589 6106.6 25
267.1734 1288.6 5
268.1823 3314.5 13
271.1696 1762.5 7
277.1949 1523.8 6
279.1743 3022.2 12
281.19 5691.3 23
283.1692 21381.4 89
287.1801 1640.9 6
295.2058 3170.4 13
297.1842 2319.4 9
305.1897 5628.1 23
323.2007 8778.1 36
341.2109 58173.2 244
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