ACCESSION: MSBNK-UFZ-WANA0501237762PH
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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 80 % (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 11.465 min
MS$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398710
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: splash10-0a4i-3900000000-2da9e7b719f4164018d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.18
55.054 C4H7+ 1 55.0542 -3.41
67.0542 C5H7+ 1 67.0542 -0.99
71.0492 C4H7O+ 1 71.0491 0.35
77.0388 C6H5+ 1 77.0386 3.05
79.0543 C6H7+ 1 79.0542 0.9
81.07 C6H9+ 1 81.0699 1
83.0492 C5H7O+ 1 83.0491 0.83
85.0648 C5H9O+ 1 85.0648 0.37
91.0543 C7H7+ 1 91.0542 1.28
93.07 C7H9+ 1 93.0699 1.48
95.0857 C7H11+ 1 95.0855 1.43
97.0649 C6H9O+ 1 97.0648 1.39
99.0442 C5H7O2+ 1 99.0441 1.28
105.07 C8H9+ 1 105.0699 1.37
107.0856 C8H11+ 1 107.0855 1.06
109.0648 C7H9O+ 1 109.0648 0.34
111.044 C6H7O2+ 1 111.0441 -0.55
117.07 C9H9+ 1 117.0699 0.85
119.0857 C9H11+ 1 119.0855 1.14
121.0651 C8H9O+ 1 121.0648 2.33
121.1012 C9H13+ 1 121.1012 -0.14
123.0806 C8H11O+ 1 123.0804 0.92
128.0621 C10H8+ 1 128.0621 0.51
129.0701 C10H9+ 1 129.0699 1.69
130.0776 C10H10+ 1 130.0777 -0.79
131.0856 C10H11+ 1 131.0855 0.85
133.0649 C9H9O+ 1 133.0648 1.14
133.1014 C10H13+ 1 133.1012 1.76
135.0804 C9H11O+ 1 135.0804 -0.34
137.0962 C9H13O+ 1 137.0961 0.89
141.0699 C11H9+ 1 141.0699 0.33
142.0779 C11H10+ 1 142.0777 1.72
143.0857 C11H11+ 1 143.0855 1.27
145.0646 C10H9O+ 1 145.0648 -1.01
145.1013 C11H13+ 1 145.1012 1.14
147.0807 C10H11O+ 1 147.0804 1.81
147.1171 C11H15+ 1 147.1168 1.75
149.0964 C10H13O+ 1 149.0961 2.19
154.0776 C12H10+ 1 154.0777 -0.37
155.0857 C12H11+ 1 155.0855 0.81
156.0934 C12H12+ 1 156.0934 0.21
157.1013 C12H13+ 1 157.1012 0.88
159.0802 C11H11O+ 1 159.0804 -1.39
159.1171 C12H15+ 1 159.1168 1.44
161.0961 C11H13O+ 1 161.0961 0.24
163.1121 C11H15O+ 1 163.1117 2.31
167.0848 C13H11+ 1 167.0855 -4.18
168.0936 C13H12+ 1 168.0934 1.66
169.1012 C13H13+ 1 169.1012 0.3
170.1091 C13H14+ 1 170.109 0.57
171.1171 C13H15+ 1 171.1168 1.82
173.0962 C12H13O+ 1 173.0961 0.88
175.1118 C12H15O+ 1 175.1117 0.44
179.0856 C14H11+ 1 179.0855 0.54
181.1015 C14H13+ 1 181.1012 1.72
183.1171 C14H15+ 1 183.1168 1.38
185.1325 C14H17+ 1 185.1325 -0.02
187.1116 C13H15O+ 1 187.1117 -0.94
193.1011 C15H13+ 1 193.1012 -0.62
195.1171 C15H15+ 1 195.1168 1.51
197.1323 C15H17+ 1 197.1325 -0.66
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0178 2236.6 16
55.054 2192.4 16
67.0542 3783.4 28
71.0492 4902.8 37
77.0388 1078.8 8
79.0543 29735.3 225
81.07 6418 48
83.0492 22763.2 172
85.0648 1095.9 8
91.0543 26635 201
93.07 17993.9 136
95.0857 5390.3 40
97.0649 43369.1 328
99.0442 10113 76
105.07 43794.8 331
107.0856 131905.7 999
109.0648 7164.8 54
111.044 2040.9 15
117.07 8470.4 64
119.0857 26039.9 197
121.0651 4209.5 31
121.1012 6643.5 50
123.0806 3678.8 27
128.0621 2826 21
129.0701 6762.8 51
130.0776 2430.4 18
131.0856 17533 132
133.0649 2564.1 19
133.1014 8581.4 64
135.0804 4364 33
137.0962 1243.3 9
141.0699 3984.7 30
142.0779 4160.4 31
143.0857 19678.4 149
145.0646 1984.5 15
145.1013 18610.8 140
147.0807 4282.2 32
147.1171 1713.9 12
149.0964 4283.1 32
154.0776 3402.6 25
155.0857 7509.8 56
156.0934 1604 12
157.1013 8404.2 63
159.0802 3574.4 27
159.1171 5173.9 39
161.0961 4574.5 34
163.1121 2913.1 22
167.0848 1361.9 10
168.0936 1853.1 14
169.1012 11293.6 85
170.1091 2937 22
171.1171 4049.4 30
173.0962 7231.4 54
175.1118 4226.4 32
179.0856 1559.8 11
181.1015 4976.4 37
183.1171 6183.4 46
185.1325 3105.6 23
187.1116 2515.7 19
193.1011 1475.3 11
195.1171 3211.7 24
197.1323 1476.3 11
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