ACCESSION: MSBNK-UFZ-WANA0501155BE0PH
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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: splash10-0a4i-2900000000-22e0382b0c80c1ee1fd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.26
71.0491 C4H7O+ 1 71.0491 -0.07
79.0543 C6H7+ 1 79.0542 1.03
81.07 C6H9+ 1 81.0699 1.05
83.0492 C5H7O+ 1 83.0491 1.25
91.0544 C7H7+ 1 91.0542 1.62
93.07 C7H9+ 1 93.0699 1.24
95.0857 C7H11+ 1 95.0855 1.75
97.065 C6H9O+ 1 97.0648 1.93
99.0443 C5H7O2+ 1 99.0441 2.04
105.0701 C8H9+ 1 105.0699 1.97
107.0857 C8H11+ 1 107.0855 1.49
109.065 C7H9O+ 1 109.0648 1.75
111.0442 C6H7O2+ 1 111.0441 1.52
111.08 C7H11O+ 1 111.0804 -3.64
117.0701 C9H9+ 1 117.0699 1.49
119.0857 C9H11+ 1 119.0855 1.59
121.0649 C8H9O+ 1 121.0648 1.26
121.1013 C9H13+ 1 121.1012 0.87
123.0806 C8H11O+ 1 123.0804 1.35
125.0596 C7H9O2+ 1 125.0597 -0.93
129.0699 C10H9+ 1 129.0699 0.02
131.0857 C10H11+ 1 131.0855 1.65
133.0649 C9H9O+ 1 133.0648 0.89
133.1015 C10H13+ 1 133.1012 2.09
135.0807 C9H11O+ 1 135.0804 1.78
137.096 C9H13O+ 1 137.0961 -0.7
141.0704 C11H9+ 1 141.0699 3.76
143.0857 C11H11+ 1 143.0855 1.25
145.1014 C11H13+ 1 145.1012 1.34
147.0806 C10H11O+ 1 147.0804 0.86
147.1169 C11H15+ 1 147.1168 0.8
149.0964 C10H13O+ 1 149.0961 1.76
153.0906 C9H13O2+ 1 153.091 -2.44
155.0859 C12H11+ 1 155.0855 2.17
157.1014 C12H13+ 1 157.1012 1.55
159.0807 C11H11O+ 1 159.0804 1.57
159.117 C12H15+ 1 159.1168 1.32
161.0964 C11H13O+ 1 161.0961 2.01
163.1119 C11H15O+ 1 163.1117 0.76
165.0917 C10H13O2+ 1 165.091 4.5
169.1014 C13H13+ 1 169.1012 1.03
171.0807 C12H11O+ 1 171.0804 1.7
171.117 C13H15+ 1 171.1168 1.12
173.0963 C12H13O+ 1 173.0961 1.26
175.112 C12H15O+ 1 175.1117 1.34
177.1271 C12H17O+ 1 177.1274 -1.85
179.107 C11H15O2+ 1 179.1067 1.98
181.1013 C14H13+ 1 181.1012 0.95
183.1171 C14H15+ 1 183.1168 1.62
185.0953 C13H13O+ 1 185.0961 -4.1
185.1327 C14H17+ 1 185.1325 1.38
187.1119 C13H15O+ 1 187.1117 1.03
195.117 C15H15+ 1 195.1168 0.63
197.1325 C15H17+ 1 197.1325 0.34
199.1118 C14H15O+ 1 199.1117 0.32
199.1484 C15H19+ 1 199.1481 1.35
205.1225 C13H17O2+ 1 205.1223 1.17
209.1328 C16H17+ 1 209.1325 1.4
213.1271 C15H17O+ 1 213.1274 -1.48
221.1331 C17H17+ 1 221.1325 2.96
223.1481 C17H19+ 1 223.1481 0.01
227.1425 C16H19O+ 1 227.143 -2.47
235.1488 C18H19+ 1 235.1481 2.69
241.1586 C17H21O+ 1 241.1587 -0.2
247.1475 C19H19+ 1 247.1481 -2.72
263.1803 C20H23+ 1 263.1794 3.18
267.175 C19H23O+ 1 267.1743 2.62
268.1819 C19H24O+ 1 268.1822 -0.86
283.1691 C19H23O2+ 1 283.1693 -0.43
323.2015 C22H27O2+ 1 323.2006 2.77
341.21 C22H29O3+ 1 341.2111 -3.38
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
67.0542 1551.2 10
71.0491 2700.1 17
79.0543 9113.9 60
81.07 3125.3 20
83.0492 14985.7 98
91.0544 9493.3 62
93.07 9562.9 63
95.0857 3054 20
97.065 40810 268
99.0443 20643.2 136
105.0701 21558.5 142
107.0857 151570.7 999
109.065 3868.4 25
111.0442 2406.2 15
111.08 1133.6 7
117.0701 2343.2 15
119.0857 17347.3 114
121.0649 2400.2 15
121.1013 7544.9 49
123.0806 3013.2 19
125.0596 985.3 6
129.0699 1518.7 10
131.0857 10591.7 69
133.0649 2541.6 16
133.1015 9537.3 62
135.0807 5077.2 33
137.096 1675.5 11
141.0704 1321.1 8
143.0857 19881.1 131
145.1014 20398.8 134
147.0806 8741 57
147.1169 4204.2 27
149.0964 5807.7 38
153.0906 2061.9 13
155.0859 4324.5 28
157.1014 9409.5 62
159.0807 5332.4 35
159.117 6802.5 44
161.0964 10154.1 66
163.1119 4664.8 30
165.0917 2648.7 17
169.1014 18586.4 122
171.0807 943.7 6
171.117 5391.3 35
173.0963 18173.1 119
175.112 11008.4 72
177.1271 3124.3 20
179.107 3936.3 25
181.1013 3535.7 23
183.1171 8940 58
185.0953 922.2 6
185.1327 7265 47
187.1119 16079.7 105
195.117 3750.1 24
197.1325 2201.8 14
199.1118 2208.8 14
199.1484 1471.2 9
205.1225 5845.2 38
209.1328 2823.2 18
213.1271 1600.1 10
221.1331 2671.2 17
223.1481 3016.2 19
227.1425 1854.8 12
235.1488 2034 13
241.1586 1350.3 8
247.1475 1266 8
263.1803 1470.5 9
267.175 1209.9 7
268.1819 2233.1 14
283.1691 4361.8 28
323.2015 1241 8
341.21 3436.7 22
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