ACCESSION: MSBNK-UFZ-UF416402
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 80; 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 80 (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: splash10-0a4i-3900000000-44a9709cabb5e8f1da5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0488 C4H7O+ 1 71.0491 -4.33
77.0385 C6H5+ 1 77.0386 -0.38
79.054 C6H7+ 1 79.0542 -2.9
81.0697 C6H9+ 1 81.0699 -2.3
83.0489 C5H7O+ 1 83.0491 -2.45
91.054 C7H7+ 1 91.0542 -2.8
93.0697 C7H9+ 1 93.0699 -2.23
95.0853 C7H11+ 1 95.0855 -2.33
97.0645 C6H9O+ 1 97.0648 -2.61
99.0438 C5H7O2+ 1 99.0441 -2.8
103.0545 C8H7+ 1 103.0542 2.53
105.0696 C8H9+ 1 105.0699 -2.67
107.0852 C8H11+ 1 107.0855 -2.81
109.0646 C7H9O+ 1 109.0648 -1.76
109.1009 C8H13+ 1 109.1012 -2.4
111.0438 C6H7O2+ 1 111.0441 -2.39
115.0538 C9H7+ 1 115.0542 -3.68
117.0696 C9H9+ 1 117.0699 -2.3
119.06 C7H7N2+ 1 119.0604 -2.9
119.0853 C9H11+ 1 119.0855 -1.99
121.0645 C8H9O+ 1 121.0648 -2.25
121.101 C9H13+ 1 121.1012 -1.57
123.0802 C8H11O+ 1 123.0804 -1.71
125.0598 C7H9O2+ 1 125.0597 0.47
128.0619 C10H8+ 1 128.0621 -1.37
129.0696 C10H9+ 1 129.0699 -2.21
131.0853 C10H11+ 1 131.0855 -1.99
133.0645 C9H9O+ 1 133.0648 -2.52
133.1009 C10H13+ 1 133.1012 -2.01
135.0802 C9H11O+ 1 135.0804 -1.63
137.0962 C9H13O+ 1 137.0961 0.66
141.0696 C11H9+ 1 141.0699 -1.63
142.0773 C11H10+ 1 142.0777 -2.51
143.0852 C11H11+ 1 143.0855 -2.21
145.0643 C10H9O+ 1 145.0648 -3.34
145.1009 C11H13+ 1 145.1012 -2.14
147.0802 C10H11O+ 1 147.0804 -1.7
147.1162 C11H15+ 1 147.1168 -4.46
149.0958 C10H13O+ 1 149.0961 -2.06
154.0774 C12H10+ 1 154.0777 -2.06
155.0853 C12H11+ 1 155.0855 -1.6
157.1009 C12H13+ 1 157.1012 -1.67
158.0725 C11H10O+ 1 158.0726 -0.67
159.0802 C11H11O+ 1 159.0804 -1.76
159.1165 C12H15+ 1 159.1168 -2.2
161.0958 C11H13O+ 1 161.0961 -2
163.1114 C11H15O+ 1 163.1117 -1.94
167.0852 C13H11+ 1 167.0855 -1.8
168.0932 C13H12+ 1 168.0934 -0.91
169.1009 C13H13+ 1 169.1012 -1.83
171.1167 C13H15+ 1 171.1168 -0.79
173.0958 C12H13O+ 1 173.0961 -1.76
173.1319 C13H17+ 1 173.1325 -3.4
175.1113 C12H15O+ 1 175.1117 -2.32
179.085 C14H11+ 1 179.0855 -2.78
181.1009 C14H13+ 1 181.1012 -1.29
183.1166 C14H15+ 1 183.1168 -1.5
185.1322 C14H17+ 1 185.1325 -1.53
187.1116 C13H15O+ 1 187.1117 -0.55
193.101 C15H13+ 1 193.1012 -0.91
195.1165 C15H15+ 1 195.1168 -1.89
197.1321 C15H17+ 1 197.1325 -1.84
207.1171 C16H15+ 1 207.1168 1.47
209.132 C16H17+ 1 209.1325 -2.45
221.1319 C17H17+ 1 221.1325 -2.78
223.1484 C17H19+ 1 223.1481 1.18
235.1485 C18H19+ 1 235.1481 1.38
253.1582 C18H21O+ 1 253.1587 -2.13
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
71.0488 137746.9 28
77.0385 105933.1 21
79.054 1636718.1 334
81.0697 268821.8 54
83.0489 762090.2 155
91.054 1700537.9 347
93.0697 767017.9 156
95.0853 212572.6 43
97.0645 1588780.5 324
99.0438 345331.7 70
103.0545 41227.6 8
105.0696 2318454.8 473
107.0852 4886830 999
109.0646 285782.5 58
109.1009 64770.4 13
111.0438 98660.8 20
115.0538 67201.7 13
117.0696 501901.4 102
119.06 269146.8 55
119.0853 1303463.5 266
121.0645 198379.8 40
121.101 242700.3 49
123.0802 180463.9 36
125.0598 40709.8 8
128.0619 267500.2 54
129.0696 364070 74
131.0853 839031.2 171
133.0645 142615.9 29
133.1009 521165.1 106
135.0802 104048.9 21
137.0962 50282.2 10
141.0696 244934.2 50
142.0773 282625 57
143.0852 935693.8 191
145.0643 97972.6 20
145.1009 909390.1 185
147.0802 230064.6 47
147.1162 94251.6 19
149.0958 168460 34
154.0774 189500.5 38
155.0853 513251.6 104
157.1009 528824.6 108
158.0725 104704.4 21
159.0802 127461.1 26
159.1165 238071.6 48
161.0958 238335.8 48
163.1114 78257.9 15
167.0852 145760.6 29
168.0932 167742.1 34
169.1009 484367.6 99
171.1167 155948.3 31
173.0958 388828.4 79
173.1319 35921.3 7
175.1113 134780.3 27
179.085 110425.2 22
181.1009 304046.9 62
183.1166 314107.6 64
185.1322 148853.1 30
187.1116 102662.8 20
193.101 109390.6 22
195.1165 166806 34
197.1321 83313.9 17
207.1171 58227 11
209.132 60637.6 12
221.1319 40184.7 8
223.1484 49482.2 10
235.1485 50515.9 10
253.1582 53960.8 11
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