ACCESSION: MSBNK-UFZ-UF416401
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4164
CH$NAME: Canrenone
CH$NAME: (8R,9S,10R,13S,14S,17R)-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$EXACT_MASS: 340.2038
CH$SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1
CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
CH$LINK: CAS
976-71-6
CH$LINK: KEGG
D03363
CH$LINK: PUBCHEM
CID:13789
CH$LINK: INCHIKEY
UJVLDDZCTMKXJK-WNHSNXHDSA-N
CH$LINK: CHEMSPIDER
13192
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 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.610 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.1997
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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4j-2910000000-895da7d842991e1f2631
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.049 C4H7O+ 1 71.0491 -1.86
77.0385 C6H5+ 1 77.0386 -1.08
79.0541 C6H7+ 1 79.0542 -1.07
81.0698 C6H9+ 1 81.0699 -0.6
83.049 C5H7O+ 1 83.0491 -1.16
91.0542 C7H7+ 1 91.0542 -0.54
93.0698 C7H9+ 1 93.0699 -1
95.0855 C7H11+ 1 95.0855 -0.56
97.0647 C6H9O+ 1 97.0648 -0.8
99.0439 C5H7O2+ 1 99.0441 -1.11
105.0698 C8H9+ 1 105.0699 -0.7
107.0854 C8H11+ 1 107.0855 -1.24
109.0647 C7H9O+ 1 109.0648 -1.2
109.1011 C8H13+ 1 109.1012 -1.14
111.044 C6H7O2+ 1 111.0441 -0.88
117.0698 C9H9+ 1 117.0699 -0.67
119.0603 C7H7N2+ 1 119.0604 -0.4
119.0854 C9H11+ 1 119.0855 -0.83
121.0647 C8H9O+ 1 121.0648 -0.61
121.1011 C9H13+ 1 121.1012 -0.75
123.0804 C8H11O+ 1 123.0804 -0.29
125.0596 C7H9O2+ 1 125.0597 -0.81
128.062 C10H8+ 1 128.0621 -0.66
129.0699 C10H9+ 1 129.0699 -0.2
131.0854 C10H11+ 1 131.0855 -1.06
133.0647 C9H9O+ 1 133.0648 -0.57
133.1011 C10H13+ 1 133.1012 -0.63
135.0804 C9H11O+ 1 135.0804 -0.39
135.1167 C10H15+ 1 135.1168 -1.13
137.096 C9H13O+ 1 137.0961 -0.56
141.0698 C11H9+ 1 141.0699 -0.22
142.0776 C11H10+ 1 142.0777 -0.9
143.0854 C11H11+ 1 143.0855 -0.61
145.0648 C10H9O+ 1 145.0648 0.02
145.1011 C11H13+ 1 145.1012 -0.67
147.0803 C10H11O+ 1 147.0804 -0.67
147.1167 C11H15+ 1 147.1168 -0.73
149.096 C10H13O+ 1 149.0961 -0.62
153.0909 C9H13O2+ 1 153.091 -0.41
154.0772 C12H10+ 1 154.0777 -3.15
155.0855 C12H11+ 1 155.0855 -0.42
157.1011 C12H13+ 1 157.1012 -0.7
158.0728 C11H10O+ 1 158.0726 1.36
159.0804 C11H11O+ 1 159.0804 -0.23
159.1168 C12H15+ 1 159.1168 -0.28
161.096 C11H13O+ 1 161.0961 -0.48
163.1117 C11H15O+ 1 163.1117 -0.54
165.0909 C10H13O2+ 1 165.091 -0.72
167.0854 C13H11+ 1 167.0855 -0.52
167.1067 C10H15O2+ 1 167.1067 0.32
168.0932 C13H12+ 1 168.0934 -0.73
169.1011 C13H13+ 1 169.1012 -0.57
171.0804 C12H11O+ 1 171.0804 -0.3
171.1167 C13H15+ 1 171.1168 -0.71
173.096 C12H13O+ 1 173.0961 -0.7
173.1323 C13H17+ 1 173.1325 -0.75
175.1116 C12H15O+ 1 175.1117 -0.58
177.1273 C12H17O+ 1 177.1274 -0.8
179.0855 C14H11+ 1 179.0855 0.03
179.1066 C11H15O2+ 1 179.1067 -0.46
181.101 C14H13+ 1 181.1012 -0.96
183.1168 C14H15+ 1 183.1168 -0.41
185.096 C13H13O+ 1 185.0961 -0.5
185.1324 C14H17+ 1 185.1325 -0.54
187.1115 C13H15O+ 1 187.1117 -1.04
189.1273 C13H17O+ 1 189.1274 -0.6
193.1009 C15H13+ 1 193.1012 -1.23
193.1224 C12H17O2+ 1 193.1223 0.45
195.1168 C15H15+ 1 195.1168 -0.25
197.0953 C14H13O+ 1 197.0961 -3.81
197.1324 C15H17+ 1 197.1325 -0.44
199.1117 C14H15O+ 1 199.1117 -0.44
199.148 C15H19+ 1 199.1481 -0.71
201.1274 C14H17O+ 1 201.1274 0.06
205.1222 C13H17O2+ 1 205.1223 -0.41
207.1171 C16H15+ 1 207.1168 1.54
207.1384 C13H19O2+ 1 207.138 2.15
209.1325 C16H17+ 1 209.1325 0.04
211.1114 C15H15O+ 1 211.1117 -1.55
211.1488 C16H19+ 1 211.1481 3.4
213.1274 C15H17O+ 1 213.1274 -0.06
215.1432 C15H19O+ 1 215.143 0.54
217.1221 C14H17O2+ 1 217.1223 -1.14
219.1374 C14H19O2+ 1 219.138 -2.76
221.1323 C17H17+ 1 221.1325 -0.71
223.1112 C16H15O+ 1 223.1117 -2.34
223.1481 C17H19+ 1 223.1481 -0.26
225.1275 C16H17O+ 1 225.1274 0.43
225.1639 C17H21+ 1 225.1638 0.33
227.1431 C16H19O+ 1 227.143 0.26
231.1376 C15H19O2+ 1 231.138 -1.42
235.1481 C18H19+ 1 235.1481 0.02
237.1275 C17H17O+ 1 237.1274 0.42
237.1639 C18H21+ 1 237.1638 0.7
239.1433 C17H19O+ 1 239.143 1.03
241.1588 C17H21O+ 1 241.1587 0.31
243.1744 C17H23O+ 1 243.1743 0.42
245.1327 C19H17+ 1 245.1325 0.98
245.1533 C16H21O2+ 1 245.1536 -1.12
247.1488 C19H19+ 1 247.1481 2.88
249.1269 C18H17O+ 1 249.1274 -2.03
249.1632 C19H21+ 1 249.1638 -2.3
251.1439 C18H19O+ 1 251.143 3.33
251.1799 C19H23+ 1 251.1794 2.01
253.1585 C18H21O+ 1 253.1587 -0.93
257.1537 C17H21O2+ 1 257.1536 0.41
259.1696 C17H23O2+ 1 259.1693 1.22
261.1636 C20H21+ 1 261.1638 -0.75
263.1427 C19H19O+ 1 263.143 -1.3
263.1792 C20H23+ 1 263.1794 -0.75
265.1586 C19H21O+ 1 265.1587 -0.26
267.1385 C18H19O2+ 1 267.138 2.05
267.1744 C19H23O+ 1 267.1743 0.19
268.1823 C19H24O+ 1 268.1822 0.47
271.1692 C18H23O2+ 1 271.1693 -0.02
277.1594 C20H21O+ 1 277.1587 2.44
277.1953 C21H25+ 1 277.1951 0.65
279.1743 C20H23O+ 1 279.1743 -0.1
281.1529 C19H21O2+ 1 281.1536 -2.57
281.1901 C20H25O+ 1 281.19 0.33
283.1692 C19H23O2+ 1 283.1693 -0.19
287.1791 C22H23+ 1 287.1794 -1.13
295.206 C21H27O+ 1 295.2056 1.17
297.185 C20H25O2+ 1 297.1849 0.15
299.2005 C20H27O2+ 1 299.2006 -0.06
305.1898 C22H25O+ 1 305.19 -0.62
323.2004 C22H27O2+ 1 323.2006 -0.51
326.1877 C21H26O3+ 1 326.1876 0.03
341.2112 C22H29O3+ 1 341.2111 0.15
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
71.049 30968.6 25
77.0385 10176.8 8
79.0541 190732.4 159
81.0698 39973.8 33
83.049 135594.6 113
91.0542 136763 114
93.0698 108571.1 90
95.0855 31152.3 26
97.0647 357566.7 298
99.0439 179453.4 149
105.0698 230334.1 192
107.0854 1195589.2 999
109.0647 49773.4 41
109.1011 13473.3 11
111.044 28827.8 24
117.0698 27190.9 22
119.0603 10436.1 8
119.0854 178557.2 149
121.0647 36988.7 30
121.1011 80055.4 66
123.0804 44830.7 37
125.0596 14989.5 12
128.062 4470.5 3
129.0699 23154.7 19
131.0854 111152.2 92
133.0647 28983.2 24
133.1011 99751 83
135.0804 73259.1 61
135.1167 18114.1 15
137.096 20829.1 17
141.0698 14876.4 12
142.0776 10323.3 8
143.0854 207117.8 173
145.0648 14409.1 12
145.1011 209261 174
147.0803 89295 74
147.1167 50473.4 42
149.096 98125.7 81
153.0909 12869.5 10
154.0772 3686.2 3
155.0855 51108.1 42
157.1011 104007.3 86
158.0728 3153.7 2
159.0804 64758.9 54
159.1168 75587.1 63
161.096 120225.7 100
163.1117 56365.8 47
165.0909 37728.5 31
167.0854 10632.1 8
167.1067 16287.3 13
168.0932 7174.3 5
169.1011 228849.1 191
171.0804 17427.6 14
171.1167 49116.9 41
173.096 224462.2 187
173.1323 19364.8 16
175.1116 151420.5 126
177.1273 30396.8 25
179.0855 7283.4 6
179.1066 58812.7 49
181.101 44885 37
183.1168 103717.8 86
185.096 12770.7 10
185.1324 88603.4 74
187.1115 244296 204
189.1273 17083.9 14
193.1009 10048.7 8
193.1224 4285 3
195.1168 39448.9 32
197.0953 5156.8 4
197.1324 29991.7 25
199.1117 30568.5 25
199.148 20576.6 17
201.1274 15390.1 12
205.1222 105837.4 88
207.1171 14305.9 11
207.1384 3216.4 2
209.1325 43086.8 36
211.1114 10348.9 8
211.1488 10915.6 9
213.1274 28965.6 24
215.1432 6427.5 5
217.1221 7459.2 6
219.1374 4666.6 3
221.1323 34087.2 28
223.1112 6365.1 5
223.1481 41580.2 34
225.1275 16427 13
225.1639 13056.5 10
227.1431 33282.8 27
231.1376 5667.2 4
235.1481 23734.5 19
237.1275 6236.2 5
237.1639 20104.6 16
239.1433 13141.7 10
241.1588 19231.2 16
243.1744 17012.6 14
245.1327 3066.3 2
245.1533 9822.4 8
247.1488 11169.7 9
249.1269 6092.8 5
249.1632 6146.1 5
251.1439 3037.6 2
251.1799 2838.8 2
253.1585 21779.7 18
257.1537 14377.8 12
259.1696 8558.9 7
261.1636 18244.2 15
263.1427 5213.5 4
263.1792 21987 18
265.1586 24025.4 20
267.1385 3551.4 2
267.1744 10483.4 8
268.1823 56208.6 46
271.1692 12332.7 10
277.1594 6623.1 5
277.1953 8272.4 6
279.1743 17769.9 14
281.1529 4860.2 4
281.1901 25778.1 21
283.1692 90099 75
287.1791 7633.3 6
295.206 12410.8 10
297.185 12576.9 10
299.2005 3636.6 3
305.1898 23017 19
323.2004 47202.4 39
326.1877 13665.5 11
341.2112 176902.2 147
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