ACCESSION: MSBNK-UFZ-WANA0501213166PH
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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 70 % (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 11.465 min
MS$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398710
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: splash10-0a4i-2900000000-a3f68e7ebcaa65780b90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -4.37
67.0539 C5H7+ 1 67.0542 -4.52
71.0489 C4H7O+ 1 71.0491 -2.77
77.0382 C6H5+ 1 77.0386 -4.87
79.0541 C6H7+ 1 79.0542 -1.71
81.0697 C6H9+ 1 81.0699 -1.73
83.049 C5H7O+ 1 83.0491 -1.38
85.0647 C5H9O+ 1 85.0648 -1.52
91.0541 C7H7+ 1 91.0542 -1.32
93.0698 C7H9+ 1 93.0699 -1.15
95.0855 C7H11+ 1 95.0855 -0.74
97.0647 C6H9O+ 1 97.0648 -1.05
99.0439 C5H7O2+ 1 99.0441 -1.19
105.0698 C8H9+ 1 105.0699 -1.1
107.0854 C8H11+ 1 107.0855 -1.37
109.0646 C7H9O+ 1 109.0648 -1.62
111.0439 C6H7O2+ 1 111.0441 -0.96
117.0697 C9H9+ 1 117.0699 -1.18
119.0853 C9H11+ 1 119.0855 -1.55
121.0646 C8H9O+ 1 121.0648 -1.7
121.1011 C9H13+ 1 121.1012 -0.96
123.0803 C8H11O+ 1 123.0804 -1.37
128.0621 C10H8+ 1 128.0621 0.27
129.0697 C10H9+ 1 129.0699 -1.38
130.0774 C10H10+ 1 130.0777 -2.55
131.0853 C10H11+ 1 131.0855 -1.36
133.0647 C9H9O+ 1 133.0648 -1.04
133.101 C10H13+ 1 133.1012 -1.33
135.0802 C9H11O+ 1 135.0804 -1.47
135.1169 C10H15+ 1 135.1168 0.5
137.096 C9H13O+ 1 137.0961 -0.45
141.0697 C11H9+ 1 141.0699 -1.29
142.0775 C11H10+ 1 142.0777 -1.18
143.0854 C11H11+ 1 143.0855 -1.18
145.0645 C10H9O+ 1 145.0648 -1.85
145.101 C11H13+ 1 145.1012 -0.96
147.0803 C10H11O+ 1 147.0804 -0.99
147.1166 C11H15+ 1 147.1168 -1.26
149.0959 C10H13O+ 1 149.0961 -1.39
154.0774 C12H10+ 1 154.0777 -1.65
155.0853 C12H11+ 1 155.0855 -1.26
156.093 C12H12+ 1 156.0934 -2.43
157.101 C12H13+ 1 157.1012 -0.97
158.0726 C11H10O+ 1 158.0726 0.15
159.0802 C11H11O+ 1 159.0804 -1.48
159.1167 C12H15+ 1 159.1168 -0.96
161.0959 C11H13O+ 1 161.0961 -1.18
163.1116 C11H15O+ 1 163.1117 -1.06
165.0908 C10H13O2+ 1 165.091 -1.45
167.0854 C13H11+ 1 167.0855 -0.9
168.0932 C13H12+ 1 168.0934 -0.61
169.101 C13H13+ 1 169.1012 -1.15
170.1088 C13H14+ 1 170.109 -1.41
171.0806 C12H11O+ 1 171.0804 0.8
171.1166 C13H15+ 1 171.1168 -1.39
173.0958 C12H13O+ 1 173.0961 -1.41
175.1115 C12H15O+ 1 175.1117 -1.65
177.1278 C12H17O+ 1 177.1274 2.16
179.0855 C14H11+ 1 179.0855 0.03
179.1067 C11H15O2+ 1 179.1067 0.4
181.101 C14H13+ 1 181.1012 -1.06
183.1166 C14H15+ 1 183.1168 -1.45
185.1323 C14H17+ 1 185.1325 -1.09
187.1115 C13H15O+ 1 187.1117 -1.35
189.127 C13H17O+ 1 189.1274 -1.81
193.1011 C15H13+ 1 193.1012 -0.46
195.1166 C15H15+ 1 195.1168 -1.15
197.0954 C14H13O+ 1 197.0961 -3.56
197.1321 C15H17+ 1 197.1325 -1.67
199.1112 C14H15O+ 1 199.1117 -2.52
205.1218 C13H17O2+ 1 205.1223 -2.57
207.1169 C16H15+ 1 207.1168 0.54
209.1321 C16H17+ 1 209.1325 -2
213.127 C15H17O+ 1 213.1274 -1.61
221.1322 C17H17+ 1 221.1325 -1.47
223.1479 C17H19+ 1 223.1481 -0.82
225.1263 C16H17O+ 1 225.1274 -4.97
227.143 C16H19O+ 1 227.143 -0.27
235.1477 C18H19+ 1 235.1481 -2.01
237.1633 C18H21+ 1 237.1638 -1.92
253.159 C18H21O+ 1 253.1587 1.3
261.164 C20H21+ 1 261.1638 0.84
283.1684 C19H23O2+ 1 283.1693 -3.07
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
55.0176 2826.7 9
67.0539 4741.8 15
71.0489 7454.6 23
77.0382 980.4 3
79.0541 37487.2 120
81.0697 12023.7 38
83.049 40020.7 128
85.0647 2516.6 8
91.0541 36288.3 116
93.0698 30684.7 98
95.0855 9913 31
97.0647 88012.8 282
99.0439 36854.4 118
105.0698 70048.3 224
107.0854 311369.3 999
109.0646 12686.9 40
111.0439 6443.6 20
117.0697 10122.4 32
119.0853 51146.6 164
121.0646 6953.9 22
121.1011 16146.8 51
123.0803 9639.2 30
128.0621 2737.8 8
129.0697 8159.6 26
130.0774 1817.6 5
131.0853 33335 106
133.0647 5821.6 18
133.101 23169.2 74
135.0802 9826.4 31
135.1169 2392.2 7
137.096 3024.7 9
141.0697 5442.7 17
142.0775 3795.7 12
143.0854 42728.3 137
145.0645 3007.7 9
145.101 44278 142
147.0803 15139.1 48
147.1166 8598.3 27
149.0959 13323.1 42
154.0774 4065.3 13
155.0853 12404.1 39
156.093 3050.2 9
157.101 23974.1 76
158.0726 1490.9 4
159.0802 9561.4 30
159.1167 14689.2 47
161.0959 16362.1 52
163.1116 8723.2 27
165.0908 3313.8 10
167.0854 3098.7 9
168.0932 3125 10
169.101 30963.2 99
170.1088 5538.5 17
171.0806 2696.3 8
171.1166 8725.7 27
173.0958 25474.7 81
175.1115 14489.7 46
177.1278 3216.2 10
179.0855 2062.9 6
179.1067 3879.9 12
181.101 9735 31
183.1166 16973.6 54
185.1323 11656.5 37
187.1115 13339.8 42
189.127 1623.7 5
193.1011 2012.9 6
195.1166 7361.8 23
197.0954 1288.3 4
197.1321 4557.1 14
199.1112 2967 9
205.1218 4110.5 13
207.1169 2441.1 7
209.1321 4796.3 15
213.127 2605.7 8
221.1322 3952.9 12
223.1479 4830.5 15
225.1263 1210.5 3
227.143 1662.1 5
235.1477 2932.6 9
237.1633 1924.2 6
253.159 2115.3 6
261.164 1464.4 4
283.1684 2127.7 6
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