ACCESSION: MSBNK-UFZ-WANA050111C9CFPH
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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: splash10-052f-1924000000-1c992536bf990d83a7b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0489 C4H7O+ 1 71.0491 -3.4
79.054 C6H7+ 1 79.0542 -2.34
81.0698 C6H9+ 1 81.0699 -1.02
83.0489 C5H7O+ 1 83.0491 -2.88
91.0541 C7H7+ 1 91.0542 -1.73
93.0697 C7H9+ 1 93.0699 -1.46
95.0853 C7H11+ 1 95.0855 -2.5
97.0646 C6H9O+ 1 97.0648 -1.92
99.0439 C5H7O2+ 1 99.0441 -1.89
105.0697 C8H9+ 1 105.0699 -1.95
107.0853 C8H11+ 1 107.0855 -2.14
109.0645 C7H9O+ 1 109.0648 -2.38
109.1007 C8H13+ 1 109.1012 -4.76
111.044 C6H7O2+ 1 111.0441 -0.88
113.0595 C6H9O2+ 1 113.0597 -2.15
119.0853 C9H11+ 1 119.0855 -1.74
121.0646 C8H9O+ 1 121.0648 -1.83
121.1009 C9H13+ 1 121.1012 -2.09
123.0803 C8H11O+ 1 123.0804 -1.44
131.0852 C10H11+ 1 131.0855 -2.3
133.0644 C9H9O+ 1 133.0648 -3.23
133.1008 C10H13+ 1 133.1012 -2.72
135.0802 C9H11O+ 1 135.0804 -1.83
135.1164 C10H15+ 1 135.1168 -3.02
137.0958 C9H13O+ 1 137.0961 -1.81
143.0853 C11H11+ 1 143.0855 -1.84
145.1009 C11H13+ 1 145.1012 -1.92
147.0802 C10H11O+ 1 147.0804 -1.63
147.1167 C11H15+ 1 147.1168 -1.07
149.0959 C10H13O+ 1 149.0961 -1.62
153.0905 C9H13O2+ 1 153.091 -3.14
155.0851 C12H11+ 1 155.0855 -2.75
157.101 C12H13+ 1 157.1012 -0.98
159.0801 C11H11O+ 1 159.0804 -2.46
159.1166 C12H15+ 1 159.1168 -1.65
161.0958 C11H13O+ 1 161.0961 -1.97
163.1113 C11H15O+ 1 163.1117 -2.98
165.0906 C10H13O2+ 1 165.091 -2.53
167.1064 C10H15O2+ 1 167.1067 -1.77
169.1009 C13H13+ 1 169.1012 -1.77
171.0801 C12H11O+ 1 171.0804 -2.04
171.1165 C13H15+ 1 171.1168 -1.65
173.0957 C12H13O+ 1 173.0961 -2.09
175.1114 C12H15O+ 1 175.1117 -1.71
177.127 C12H17O+ 1 177.1274 -2.28
179.1063 C11H15O2+ 1 179.1067 -2.11
181.1013 C14H13+ 1 181.1012 0.95
181.1222 C11H17O2+ 1 181.1223 -0.72
183.1166 C14H15+ 1 183.1168 -1.46
185.1323 C14H17+ 1 185.1325 -1.17
187.1114 C13H15O+ 1 187.1117 -1.83
189.127 C13H17O+ 1 189.1274 -2.11
193.1218 C12H17O2+ 1 193.1223 -2.6
195.116 C15H15+ 1 195.1168 -4.37
197.1317 C15H17+ 1 197.1325 -3.92
199.1115 C14H15O+ 1 199.1117 -1.13
199.1473 C15H19+ 1 199.1481 -4.24
201.1275 C14H17O+ 1 201.1274 0.49
205.1219 C13H17O2+ 1 205.1223 -1.88
207.1168 C16H15+ 1 207.1168 -0.16
207.1374 C13H19O2+ 1 207.138 -2.86
209.132 C16H17+ 1 209.1325 -2.25
211.112 C15H15O+ 1 211.1117 1.45
213.1272 C15H17O+ 1 213.1274 -0.76
215.1422 C15H19O+ 1 215.143 -3.92
217.1229 C14H17O2+ 1 217.1223 2.85
219.138 C14H19O2+ 1 219.138 0.27
221.1316 C17H17+ 1 221.1325 -3.94
223.1475 C17H19+ 1 223.1481 -2.93
225.1275 C16H17O+ 1 225.1274 0.4
225.1634 C17H21+ 1 225.1638 -1.87
227.1427 C16H19O+ 1 227.143 -1.4
231.1379 C15H19O2+ 1 231.138 -0.19
235.1478 C18H19+ 1 235.1481 -1.27
237.1636 C18H21+ 1 237.1638 -0.6
239.1435 C17H19O+ 1 239.143 1.88
241.1583 C17H21O+ 1 241.1587 -1.78
243.1742 C17H23O+ 1 243.1743 -0.43
245.1531 C16H21O2+ 1 245.1536 -1.93
247.1478 C19H19+ 1 247.1481 -1.49
253.1587 C18H21O+ 1 253.1587 -0.11
257.1533 C17H21O2+ 1 257.1536 -1.35
259.1685 C17H23O2+ 1 259.1693 -3.09
263.1434 C19H19O+ 1 263.143 1.47
263.1789 C20H23+ 1 263.1794 -2.16
265.1581 C19H21O+ 1 265.1587 -2.21
268.182 C19H24O+ 1 268.1822 -0.51
271.1683 C18H23O2+ 1 271.1693 -3.66
277.1943 C21H25+ 1 277.1951 -2.74
279.1739 C20H23O+ 1 279.1743 -1.69
281.1893 C20H25O+ 1 281.19 -2.43
283.1687 C19H23O2+ 1 283.1693 -1.83
287.1786 C22H23+ 1 287.1794 -3.02
295.2057 C21H27O+ 1 295.2056 0.32
297.1839 C20H25O2+ 1 297.1849 -3.34
305.1892 C22H25O+ 1 305.19 -2.46
323.1999 C22H27O2+ 1 323.2006 -1.95
341.2103 C22H29O3+ 1 341.2111 -2.39
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
71.0489 5261.2 11
79.054 17346.9 39
81.0698 4045.4 9
83.0489 18457.5 41
91.0541 15051 34
93.0697 10424.6 23
95.0853 4793.7 10
97.0646 73904.7 167
99.0439 43446.2 98
105.0697 25167.6 56
107.0853 263099.7 594
109.0645 5008.3 11
109.1007 2084.9 4
111.044 2555.1 5
113.0595 5224.2 11
119.0853 11179.2 25
121.0646 7147.3 16
121.1009 11145.8 25
123.0803 5096.8 11
131.0852 8875.1 20
133.0644 2294.6 5
133.1008 8978.6 20
135.0802 13107.7 29
135.1164 4004.8 9
137.0958 7928 17
143.0853 32460.8 73
145.1009 25797.8 58
147.0802 16489.9 37
147.1167 5052.1 11
149.0959 12477.1 28
153.0905 7502.4 16
155.0851 7016.1 15
157.101 9730.3 21
159.0801 14737.5 33
159.1166 10045.5 22
161.0958 25041.3 56
163.1113 12425 28
165.0906 11236 25
167.1064 8120.8 18
169.1009 57488.9 129
171.0801 5053.9 11
171.1165 6118.8 13
173.0957 61114.1 138
175.1114 34399.8 77
177.127 5772.3 13
179.1063 23279.4 52
181.1013 3868.8 8
181.1222 2852.7 6
183.1166 8684 19
185.1323 8848.8 20
187.1114 188411.9 425
189.127 4424.2 10
193.1218 1932.1 4
195.116 3672.8 8
197.1317 2593.9 5
199.1115 8006.8 18
199.1473 2391.1 5
201.1275 4772.8 10
205.1219 70373.2 159
207.1168 1748.2 3
207.1374 2919.5 6
209.132 9389.1 21
211.112 2590.6 5
213.1272 6769.5 15
215.1422 2653 5
217.1229 2159.3 4
219.138 1828.8 4
221.1316 5238 11
223.1475 4993.7 11
225.1275 3059 6
225.1634 2884.4 6
227.1427 9512.8 21
231.1379 2214.2 5
235.1478 3685.9 8
237.1636 2188.3 4
239.1435 2632.6 5
241.1583 8592.5 19
243.1742 4841.5 10
245.1531 6552.3 14
247.1478 2195.7 4
253.1587 2033.8 4
257.1533 4568.5 10
259.1685 9720.4 21
263.1434 2069.7 4
263.1789 6821.4 15
265.1581 11563.5 26
268.182 2707.6 6
271.1683 2106 4
277.1943 1834.7 4
279.1739 7408.9 16
281.1893 9910.5 22
283.1687 46950.2 106
287.1786 5194.3 11
295.2057 5966.6 13
297.1839 5322.3 12
305.1892 17116.1 38
323.1999 32165.5 72
341.2103 441957.8 999
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