ACCESSION: MSBNK-UFZ-UF416404
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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: splash10-05tr-0962000000-924d636ff93f46fb7ccc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0697 C8H9+ 1 105.0699 -1.65
107.0854 C8H11+ 1 107.0855 -1.39
109.0647 C7H9O+ 1 109.0648 -0.43
115.0543 C9H7+ 1 115.0542 0.23
117.0696 C9H9+ 1 117.0699 -2.17
119.0854 C9H11+ 1 119.0855 -0.71
121.101 C9H13+ 1 121.1012 -1.32
123.0807 C8H11O+ 1 123.0804 2.19
128.0617 C10H8+ 1 128.0621 -2.68
129.0698 C10H9+ 1 129.0699 -0.91
131.0853 C10H11+ 1 131.0855 -1.87
133.1013 C10H13+ 1 133.1012 0.63
135.0802 C9H11O+ 1 135.0804 -1.63
135.1173 C10H15+ 1 135.1168 3.27
137.0959 C9H13O+ 1 137.0961 -1.34
141.0697 C11H9+ 1 141.0699 -1.41
143.0854 C11H11+ 1 143.0855 -1.03
145.0647 C10H9O+ 1 145.0648 -0.71
145.101 C11H13+ 1 145.1012 -0.98
147.0804 C10H11O+ 1 147.0804 -0.35
147.1168 C11H15+ 1 147.1168 -0.21
149.0958 C10H13O+ 1 149.0961 -1.65
153.0911 C9H13O2+ 1 153.091 0.69
154.0775 C12H10+ 1 154.0777 -1.27
155.0853 C12H11+ 1 155.0855 -1.21
157.101 C12H13+ 1 157.1012 -0.99
159.0802 C11H11O+ 1 159.0804 -1.47
159.1167 C12H15+ 1 159.1168 -0.76
161.096 C11H13O+ 1 161.0961 -0.86
163.1116 C11H15O+ 1 163.1117 -1.01
165.091 C10H13O2+ 1 165.091 0.02
167.0851 C13H11+ 1 167.0855 -2.8
167.1068 C10H15O2+ 1 167.1067 0.96
169.101 C13H13+ 1 169.1012 -1.02
171.0804 C12H11O+ 1 171.0804 -0.21
171.1168 C13H15+ 1 171.1168 -0.17
173.0959 C12H13O+ 1 173.0961 -1.05
175.1115 C12H15O+ 1 175.1117 -1.1
177.1269 C12H17O+ 1 177.1274 -2.61
179.1064 C11H15O2+ 1 179.1067 -1.4
181.1011 C14H13+ 1 181.1012 -0.28
183.1168 C14H15+ 1 183.1168 -0.16
185.096 C13H13O+ 1 185.0961 -0.66
185.1321 C14H17+ 1 185.1325 -2.03
187.1115 C13H15O+ 1 187.1117 -1.28
189.1273 C13H17O+ 1 189.1274 -0.52
193.1013 C15H13+ 1 193.1012 0.67
193.1222 C12H17O2+ 1 193.1223 -0.34
195.1166 C15H15+ 1 195.1168 -1.03
197.0967 C14H13O+ 1 197.0961 3.16
197.1326 C15H17+ 1 197.1325 0.64
199.1114 C14H15O+ 1 199.1117 -1.82
199.1484 C15H19+ 1 199.1481 1.2
201.1274 C14H17O+ 1 201.1274 0.29
205.1221 C13H17O2+ 1 205.1223 -1.22
207.1168 C16H15+ 1 207.1168 0.07
207.1379 C13H19O2+ 1 207.138 -0.28
209.096 C15H13O+ 1 209.0961 -0.58
209.1321 C16H17+ 1 209.1325 -1.93
211.1114 C15H15O+ 1 211.1117 -1.55
213.1272 C15H17O+ 1 213.1274 -0.71
215.1426 C15H19O+ 1 215.143 -1.94
217.1214 C14H17O2+ 1 217.1223 -4.23
221.132 C17H17+ 1 221.1325 -2.3
223.1112 C16H15O+ 1 223.1117 -2.47
223.1479 C17H19+ 1 223.1481 -0.87
225.1269 C16H17O+ 1 225.1274 -2.01
225.1643 C17H21+ 1 225.1638 2.22
227.1428 C16H19O+ 1 227.143 -0.88
231.1161 C18H15+ 1 231.1168 -3.29
231.1374 C15H19O2+ 1 231.138 -2.21
235.148 C18H19+ 1 235.1481 -0.5
237.1274 C17H17O+ 1 237.1274 0.1
237.1638 C18H21+ 1 237.1638 0
239.1426 C17H19O+ 1 239.143 -1.84
241.1586 C17H21O+ 1 241.1587 -0.57
243.1738 C17H23O+ 1 243.1743 -2.09
245.1322 C19H17+ 1 245.1325 -1.2
245.1533 C16H21O2+ 1 245.1536 -1.12
247.148 C19H19+ 1 247.1481 -0.71
249.1272 C18H17O+ 1 249.1274 -0.62
249.1634 C19H21+ 1 249.1638 -1.51
251.1433 C18H19O+ 1 251.143 1.08
251.1801 C19H23+ 1 251.1794 2.74
253.1589 C18H21O+ 1 253.1587 0.94
257.1536 C17H21O2+ 1 257.1536 0.17
259.148 C20H19+ 1 259.1481 -0.62
259.1691 C17H23O2+ 1 259.1693 -0.78
261.1636 C20H21+ 1 261.1638 -0.63
263.1428 C19H19O+ 1 263.143 -0.83
263.1791 C20H23+ 1 263.1794 -1.1
265.1585 C19H21O+ 1 265.1587 -0.72
267.1378 C18H19O2+ 1 267.138 -0.69
267.1731 C19H23O+ 1 267.1743 -4.61
268.1822 C19H24O+ 1 268.1822 0.13
271.1693 C18H23O2+ 1 271.1693 0.31
277.1585 C20H21O+ 1 277.1587 -0.86
277.1949 C21H25+ 1 277.1951 -0.67
279.1743 C20H23O+ 1 279.1743 -0.21
281.1535 C19H21O2+ 1 281.1536 -0.29
281.1897 C20H25O+ 1 281.19 -0.97
283.169 C19H23O2+ 1 283.1693 -0.84
287.1793 C22H23+ 1 287.1794 -0.28
295.1694 C20H23O2+ 1 295.1693 0.37
295.2055 C21H27O+ 1 295.2056 -0.38
297.1848 C20H25O2+ 1 297.1849 -0.26
299.2002 C20H27O2+ 1 299.2006 -1.08
305.1897 C22H25O+ 1 305.19 -0.92
323.2003 C22H27O2+ 1 323.2006 -0.89
326.1884 C21H26O3+ 1 326.1876 2.18
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
105.0697 309803.4 23
107.0854 1011286.9 76
109.0647 47116.5 3
115.0543 94191.4 7
117.0696 195130.6 14
119.0854 313549 23
121.101 219287.4 16
123.0807 52126.7 3
128.0617 139616.1 10
129.0698 115113.2 8
131.0853 301858.1 22
133.1013 87796.5 6
135.0802 180935.7 13
135.1173 52451.3 3
137.0959 332907.7 25
141.0697 450599.5 34
143.0854 2121341.5 161
145.0647 86619.4 6
145.101 1267538.2 96
147.0804 276018.8 20
147.1168 175368.3 13
149.0958 221054 16
153.0911 81145.6 6
154.0775 179652 13
155.0853 414634.2 31
157.101 357681.8 27
159.0802 577498.6 43
159.1167 389078 29
161.096 885521.1 67
163.1116 402609.8 30
165.091 90491.8 6
167.0851 55014.7 4
167.1068 61694.8 4
169.101 5412761.5 411
171.0804 437340.2 33
171.1168 227022.2 17
173.0959 2655490.8 201
175.1115 739657 56
177.1269 133448.6 10
179.1064 430614.9 32
181.1011 280039.8 21
183.1168 275455.8 20
185.096 94013.7 7
185.1321 290774.3 22
187.1115 13141541 999
189.1273 170050.1 12
193.1013 113227.2 8
193.1222 64583.7 4
195.1166 302873.8 23
197.0967 72685.9 5
197.1326 198429.5 15
199.1114 452124.7 34
199.1484 154759.9 11
201.1274 150093.5 11
205.1221 2718331.2 206
207.1168 174122 13
207.1379 170991.8 12
209.096 101909.3 7
209.1321 492908 37
211.1114 244207.5 18
213.1272 429661.2 32
215.1426 80114.5 6
217.1214 76220.5 5
221.132 315931.7 24
223.1112 222058.6 16
223.1479 547169.9 41
225.1269 253673.1 19
225.1643 157146 11
227.1428 514270.3 39
231.1161 99050 7
231.1374 87634.4 6
235.148 303936.6 23
237.1274 122998.6 9
237.1638 169867.5 12
239.1426 144679.2 10
241.1586 762903.2 57
243.1738 96372.7 7
245.1322 180016.4 13
245.1533 297138.3 22
247.148 451160.5 34
249.1272 350951 26
249.1634 216773.9 16
251.1433 95088.4 7
251.1801 65947.5 5
253.1589 264863.7 20
257.1536 200349.7 15
259.148 151675.7 11
259.1691 569482.5 43
261.1636 474180.1 36
263.1428 332287.1 25
263.1791 661069.2 50
265.1585 1644509.1 125
267.1378 136731.5 10
267.1731 146798.2 11
268.1822 495937.4 37
271.1693 140393.5 10
277.1585 383114.2 29
277.1949 538223.4 40
279.1743 590375.1 44
281.1535 299977.5 22
281.1897 772059.8 58
283.169 5110580.5 388
287.1793 1258138.8 95
295.1694 123969.4 9
295.2055 790685.2 60
297.1848 271001.6 20
299.2002 80906.2 6
305.1897 3937319.2 299
323.2003 4564488.5 346
326.1884 62903.4 4
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