ACCESSION: MSBNK-Athens_Univ-AU239406
RECORD_TITLE: Canrenone; LC-ESI-QTOF; MS2; CE: Ramp 22.4-33.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2394
CH$NAME: Canrenone
CH$NAME: UJVLDDZCTMKXJK-AFDHUMPMSA-N
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: 340.2038448
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: PUBCHEM
CID:24728626
CH$LINK: INCHIKEY
UJVLDDZCTMKXJK-AFDHUMPMSA-N
CH$LINK: CHEMSPIDER
21112020
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.4-33.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.649 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 341.2109
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0006-1629000000-60ff70489708705d6f84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0486 C4H7O+ 1 71.0491 -7.98
79.0538 C6H7+ 1 79.0542 -5.83
81.0699 C6H9+ 1 81.0699 -0.2
83.0484 C5H7O+ 1 83.0491 -9.02
91.0543 C7H7+ 1 91.0542 1.01
93.0698 C7H9+ 1 93.0699 -0.82
95.0852 C7H11+ 1 95.0855 -3.23
97.0651 C6H9O+ 1 97.0648 2.9
99.0446 C5H7O2+ 1 99.0441 5.4
105.0703 C8H9+ 1 105.0699 4.34
107.0867 C8H11+ 1 107.0855 10.83
108.0895 C7[13]CH11+ 1 108.0894 0.94
119.0849 C9H11+ 1 119.0855 -5.64
121.1007 C9H13+ 1 121.1012 -3.63
123.0797 C8H11O+ 1 123.0804 -6.1
131.0845 C10H11+ 1 131.0855 -8.13
133.1003 C10H13+ 1 133.1012 -6.49
135.0793 C9H11O+ 1 135.0804 -8.42
137.0953 C9H13O+ 1 137.0961 -5.53
143.0844 C11H11+ 1 143.0855 -7.83
145.0999 C11H13+ 1 145.1012 -8.78
147.0793 C10H11O+ 1 147.0804 -7.98
147.1158 C11H15+ 1 147.1168 -6.91
149.0949 C10H13O+ 1 149.0961 -8.19
153.0892 C9H13O2+ 1 153.091 -11.96
155.0843 C12H11+ 1 155.0855 -7.64
157.0996 C12H13+ 1 157.1012 -10.19
159.0794 C11H11O+ 1 159.0804 -6.55
159.1153 C12H15+ 1 159.1168 -9.4
161.0944 C11H13O+ 1 161.0961 -10.55
163.11 C11H15O+ 1 163.1117 -10.8
165.0893 C10H13O2+ 1 165.091 -10.19
167.1058 C10H15O2+ 1 167.1067 -4.9
169.0998 C13H13+ 1 169.1012 -8.01
170.1031 C12[13]CH13+ 1 170.1051 -11.47
171.0799 C12H11O+ 1 171.0804 -3.05
171.1158 C13H15+ 1 171.1168 -6.26
173.0948 C12H13O+ 1 173.0961 -7.27
174.0983 C11[13]CH13O+ 1 174.1 -9.54
175.1107 C12H15O+ 1 175.1117 -6.07
176.1138 C11[13]CH15O+ 1 176.1156 -10.53
177.1262 C12H17O+ 1 177.1274 -6.85
179.1051 C11H15O2+ 1 179.1067 -8.76
181.0998 C14H13+ 1 181.1012 -7.75
183.1162 C14H15+ 1 183.1168 -3.69
185.1316 C14H17+ 1 185.1325 -4.67
187.1105 C13H15O+ 1 187.1117 -6.72
188.1142 C12[13]CH15O+ 1 188.1156 -7.86
189.1252 C13H17O+ 1 189.1274 -11.64
195.1162 C15H15+ 1 195.1168 -3.19
197.1312 C15H17+ 1 197.1325 -6.39
199.1104 C14H15O+ 1 199.1117 -6.49
199.1465 C15H19+ 1 199.1481 -8.18
205.121 C13H17O2+ 1 205.1223 -6.51
206.1246 C12[13]CH17O2+ 1 206.1262 -8
209.1312 C16H17+ 1 209.1325 -6.07
213.1257 C15H17O+ 1 213.1274 -7.9
221.132 C17H17+ 1 221.1325 -2.03
223.1477 C17H19+ 1 223.1481 -2.11
227.143 C16H19O+ 1 227.143 -0.06
241.1567 C17H21O+ 1 241.1587 -8.36
243.1725 C17H23O+ 1 243.1743 -7.71
245.1531 C16H21O2+ 1 245.1536 -2.04
257.1526 C17H21O2+ 1 257.1536 -3.83
259.1676 C17H23O2+ 1 259.1693 -6.37
263.1778 C20H23+ 1 263.1794 -6.09
265.158 C19H21O+ 1 265.1587 -2.43
268.1807 C19H24O+ 1 268.1822 -5.64
279.172 C20H23O+ 1 279.1743 -8.31
281.1891 C20H25O+ 1 281.19 -3.11
283.1682 C19H23O2+ 1 283.1693 -3.86
284.1713 C18[13]CH23O2+ 1 284.1732 -6.67
295.205 C21H27O+ 1 295.2056 -2.24
305.1893 C22H25O+ 1 305.19 -2.2
306.1934 C21[13]CH25O+ 1 306.1939 -1.65
323.2008 C22H27O2+ 1 323.2006 0.76
324.2036 C21[13]CH27O2+ 1 324.2045 -2.78
341.2109 C22H29O3+ 1 341.2111 -0.59
342.2144 C21[13]CH29O3+ 1 342.215 -1.97
343.2172 C20[13]C2H29O3+ 1 343.2184 -3.35
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
71.0486 3348 7
79.0538 8736 20
81.0699 2452 5
83.0484 9964 22
91.0543 7524 17
93.0698 5772 13
95.0852 2388 5
97.0651 24192 55
99.0446 13700 31
105.0703 5724 13
107.0867 60084 138
108.0895 4624 10
119.0849 7308 16
121.1007 4108 9
123.0797 2388 5
131.0845 6260 14
133.1003 5376 12
135.0793 5356 12
137.0953 2732 6
143.0844 18848 43
145.0999 15340 35
147.0793 7460 17
147.1158 3632 8
149.0949 6204 14
153.0892 3044 7
155.0843 3168 7
157.0996 6528 15
159.0794 6108 14
159.1153 5932 13
161.0944 11940 27
163.11 6124 14
165.0893 5944 13
167.1058 2516 5
169.0998 28996 66
170.1031 4352 10
171.0799 2408 5
171.1158 4656 10
173.0948 31748 73
174.0983 3724 8
175.1107 18160 41
176.1138 2316 5
177.1262 5420 12
179.1051 8924 20
181.0998 3180 7
183.1162 5380 12
185.1316 7708 17
187.1105 69460 160
188.1142 10196 23
189.1252 2492 5
195.1162 3056 7
197.1312 2676 6
199.1104 3232 7
199.1465 2456 5
205.121 45440 104
206.1246 6284 14
209.1312 3860 8
213.1257 2880 6
221.132 2460 5
223.1477 4032 9
227.143 3484 8
241.1567 4068 9
243.1725 2552 5
245.1531 2788 6
257.1526 2380 5
259.1676 3468 7
263.1778 2908 6
265.158 5124 11
268.1807 2568 5
279.172 3488 8
281.1891 6196 14
283.1682 23636 54
284.1713 4536 10
295.205 4396 10
305.1893 9172 21
306.1934 2248 5
323.2008 18444 42
324.2036 5240 12
341.2109 433232 999
342.2144 120552 277
343.2172 13644 31
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