ACCESSION: MSBNK-CASMI_2016-SM873101
RECORD_TITLE: Canrenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8731
CH$NAME: Canrenone
CH$NAME: Spirolactone SC 14266
CH$NAME: 10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28O3
CH$EXACT_MASS: 340.20384
CH$SMILES: CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1
CH$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
CH$LINK: CAS
976-71-6
CH$LINK: PUBCHEM
CID:319260
CH$LINK: INCHIKEY
UJVLDDZCTMKXJK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
282625
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.501 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.2158
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-2819000000-495791a67e12af69203d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.61
69.0699 C5H9+ 1 69.0699 0.73
71.0492 C4H7O+ 1 71.0491 0.45
79.0542 C6H7+ 1 79.0542 0.05
81.0699 C6H9+ 1 81.0699 0.09
83.0491 C5H7O+ 1 83.0491 -0.12
85.0647 C5H9O+ 1 85.0648 -0.67
91.0542 C7H7+ 1 91.0542 -0.59
93.0699 C7H9+ 1 93.0699 -0.28
95.0491 C6H7O+ 1 95.0491 -0.12
95.0854 C7H11+ 1 95.0855 -0.85
97.0648 C6H9O+ 1 97.0648 -0.21
99.044 C5H7O2+ 1 99.0441 -0.36
105.0699 C8H9+ 1 105.0699 -0.24
107.0855 C8H11+ 1 107.0855 -0.23
109.0647 C7H9O+ 1 109.0648 -0.56
109.101 C8H13+ 1 109.1012 -1.19
111.044 C6H7O2+ 1 111.0441 -0.25
111.0805 C7H11O+ 1 111.0804 0.15
113.0596 C6H9O2+ 1 113.0597 -1.32
117.0699 C9H9+ 1 117.0699 0.15
119.0855 C9H11+ 1 119.0855 -0.1
121.0648 C8H9O+ 1 121.0648 -0.21
121.1011 C9H13+ 1 121.1012 -0.27
123.0804 C8H11O+ 1 123.0804 -0.5
125.0596 C7H9O2+ 1 125.0597 -1.02
129.0699 C10H9+ 1 129.0699 -0.19
131.0855 C10H11+ 1 131.0855 -0.33
133.0647 C9H9O+ 1 133.0648 -0.64
133.1011 C10H13+ 1 133.1012 -0.35
135.0804 C9H11O+ 1 135.0804 -0.09
135.1168 C10H15+ 1 135.1168 -0.04
137.096 C9H13O+ 1 137.0961 -0.81
141.0697 C11H9+ 1 141.0699 -1.13
142.0778 C11H10+ 1 142.0777 0.76
143.0855 C11H11+ 1 143.0855 -0.37
145.0648 C10H9O+ 1 145.0648 0.22
145.1011 C11H13+ 1 145.1012 -0.37
147.0804 C10H11O+ 1 147.0804 -0.52
147.1167 C11H15+ 1 147.1168 -0.79
149.0961 C10H13O+ 1 149.0961 0.08
153.0908 C9H13O2+ 1 153.091 -1.14
154.0779 C12H10+ 1 154.0777 1.04
155.0855 C12H11+ 1 155.0855 -0.12
157.1011 C12H13+ 1 157.1012 -0.27
159.0805 C11H11O+ 1 159.0804 0.12
159.1168 C12H15+ 1 159.1168 -0.03
161.096 C11H13O+ 1 161.0961 -0.31
163.1117 C11H15O+ 1 163.1117 -0.44
165.0909 C10H13O2+ 1 165.091 -0.53
167.0855 C13H11+ 1 167.0855 -0.23
167.1069 C10H15O2+ 1 167.1067 1.62
169.1011 C13H13+ 1 169.1012 -0.36
170.1089 C13H14+ 1 170.109 -0.34
171.0801 C12H11O+ 1 171.0804 -2.05
171.1168 C13H15+ 1 171.1168 0.04
173.0961 C12H13O+ 1 173.0961 0.05
175.1117 C12H15O+ 1 175.1117 -0.43
177.1271 C12H17O+ 1 177.1274 -1.42
179.1067 C11H15O2+ 1 179.1067 0.05
181.101 C14H13+ 1 181.1012 -0.95
181.1222 C11H17O2+ 1 181.1223 -0.84
183.1168 C14H15+ 1 183.1168 -0.15
185.0959 C13H13O+ 1 185.0961 -1.14
185.1325 C14H17+ 1 185.1325 -0.11
186.1405 C14H18+ 1 186.1403 0.81
187.1117 C13H15O+ 1 187.1117 -0.27
189.1274 C13H17O+ 1 189.1274 0.02
193.1014 C15H13+ 1 193.1012 1.07
195.1169 C15H15+ 1 195.1168 0.24
197.1323 C15H17+ 1 197.1325 -0.81
199.1116 C14H15O+ 1 199.1117 -0.94
199.1481 C15H19+ 1 199.1481 -0.14
201.1275 C14H17O+ 1 201.1274 0.48
205.1223 C13H17O2+ 1 205.1223 -0.07
207.117 C16H15+ 1 207.1168 0.99
209.1324 C16H17+ 1 209.1325 -0.14
210.1404 C16H18+ 1 210.1403 0.25
211.1119 C15H15O+ 1 211.1117 0.67
211.1481 C16H19+ 1 211.1481 -0.09
213.1273 C15H17O+ 1 213.1274 -0.29
217.1228 C14H17O2+ 1 217.1223 2.24
221.1322 C17H17+ 1 221.1325 -1.03
223.1481 C17H19+ 1 223.1481 -0.15
225.1273 C16H17O+ 1 225.1274 -0.34
225.1637 C17H21+ 1 225.1638 -0.44
227.1431 C16H19O+ 1 227.143 0.39
235.1481 C18H19+ 1 235.1481 0
237.164 C18H21+ 1 237.1638 0.82
239.143 C17H19O+ 1 239.143 -0.38
241.1584 C17H21O+ 1 241.1587 -1.34
243.1747 C17H23O+ 1 243.1743 1.36
245.1534 C16H21O2+ 1 245.1536 -0.69
247.148 C19H19+ 1 247.1481 -0.4
249.1271 C18H17O+ 1 249.1274 -1.18
249.1639 C19H21+ 1 249.1638 0.69
253.1586 C18H21O+ 1 253.1587 -0.35
257.1534 C17H21O2+ 1 257.1536 -0.82
259.1688 C17H23O2+ 1 259.1693 -1.59
261.1633 C20H21+ 1 261.1638 -1.96
263.143 C19H19O+ 1 263.143 -0.13
263.1792 C20H23+ 1 263.1794 -0.98
265.1585 C19H21O+ 1 265.1587 -0.55
267.1745 C19H23O+ 1 267.1743 0.75
268.1816 C19H24O+ 1 268.1822 -2.25
271.1692 C18H23O2+ 1 271.1693 -0.38
277.1589 C20H21O+ 1 277.1587 0.81
277.1953 C21H25+ 1 277.1951 0.78
279.1741 C20H23O+ 1 279.1743 -1.02
281.1902 C20H25O+ 1 281.19 0.76
283.1692 C19H23O2+ 1 283.1693 -0.25
287.1793 C22H23+ 1 287.1794 -0.35
295.2055 C21H27O+ 1 295.2056 -0.48
297.1851 C20H25O2+ 1 297.1849 0.61
305.1901 C22H25O+ 1 305.19 0.28
323.2005 C22H27O2+ 1 323.2006 -0.31
341.2112 C22H29O3+ 1 341.2111 0.15
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
67.0543 534679.9 5
69.0699 225313.5 2
71.0492 760181.6 7
79.0542 2317336.8 22
81.0699 864063 8
83.0491 2724727 26
85.0647 179360.3 1
91.0542 2402147.2 23
93.0699 1961269.5 19
95.0491 217319.3 2
95.0854 578965 5
97.0648 7476546.5 73
99.044 3995424.8 39
105.0699 3937654.5 38
107.0855 26354456 259
109.0647 977247.8 9
109.101 214548.9 2
111.044 586665.7 5
111.0805 227112.4 2
113.0596 406021.8 3
117.0699 582374.4 5
119.0855 2641454 26
121.0648 696927.8 6
121.1011 1662103.1 16
123.0804 745615.9 7
125.0596 258258.1 2
129.0699 567225.1 5
131.0855 1868865.6 18
133.0647 601517.9 5
133.1011 1436995.9 14
135.0804 1145916.2 11
135.1168 317052.2 3
137.096 556530.8 5
141.0697 449284.3 4
142.0778 240126.8 2
143.0855 4750361 46
145.0648 357005.2 3
145.1011 3722615 36
147.0804 1426855.2 14
147.1167 565886.1 5
149.0961 1313757.8 12
153.0908 325869.5 3
154.0779 254524.2 2
155.0855 1000024.7 9
157.1011 1674414.9 16
159.0805 1303894.2 12
159.1168 1400180.6 13
161.096 2122273.5 20
163.1117 1141851.8 11
165.0909 656090.9 6
167.0855 213164 2
167.1069 321680.9 3
169.1011 5269366 51
170.1089 179365.2 1
171.0801 455273.3 4
171.1168 855039.8 8
173.0961 5185489 51
175.1117 2295436.2 22
177.1271 363732.4 3
179.1067 991965.1 9
181.101 766648.1 7
181.1222 104598.1 1
183.1168 1159369.2 11
185.0959 172136.1 1
185.1325 1298339.6 12
186.1405 104929 1
187.1117 10370905 102
189.1274 296555.5 2
193.1014 252139.8 2
195.1169 586043.1 5
197.1323 386888 3
199.1116 580223.1 5
199.1481 269425.4 2
201.1275 210256 2
205.1223 3556751.5 35
207.117 338904.1 3
209.1324 671665.8 6
210.1404 298759.8 2
211.1119 267381.5 2
211.1481 230062.1 2
213.1273 443821.3 4
217.1228 103202.6 1
221.1322 550544.7 5
223.1481 737646.8 7
225.1273 297831.8 2
225.1637 280149.5 2
227.1431 467661.4 4
235.1481 310938 3
237.164 228487 2
239.143 214132 2
241.1584 543203.8 5
243.1747 114056.3 1
245.1534 212005.7 2
247.148 487187 4
249.1271 213468.5 2
249.1639 215633 2
253.1586 294694.8 2
257.1534 212851.6 2
259.1688 379720.2 3
261.1633 392357.8 3
263.143 199385.4 1
263.1792 620457.6 6
265.1585 789887.4 7
267.1745 111445.5 1
268.1816 334157.8 3
271.1692 192110.6 1
277.1589 174505 1
277.1953 216557 2
279.1741 426959.5 4
281.1902 590635.2 5
283.1692 2630605.5 25
287.1793 370388 3
295.2055 433055.2 4
297.1851 178000.7 1
305.1901 1128555.2 11
323.2005 2395323 23
341.2112 101457184 999
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