ACCESSION: MSBNK-Athens_Univ-AU239402
RECORD_TITLE: Canrenone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.652 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$FOCUSED_ION: BASE_PEAK 341.2114
MS$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: splash10-0006-0009000000-a1c6e90368e04f70c03d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0841 C11H11+ 1 143.0855 -10.2
169.0999 C13H13+ 1 169.1012 -7.55
173.0951 C12H13O+ 1 173.0961 -5.71
175.1108 C12H15O+ 1 175.1117 -5.42
179.1054 C11H15O2+ 1 179.1067 -7.16
187.111 C13H15O+ 1 187.1117 -4.1
188.1143 C12[13]CH15O+ 1 188.1156 -7.14
205.1214 C13H17O2+ 1 205.1223 -4.66
283.1688 C19H23O2+ 1 283.1693 -1.51
305.1901 C22H25O+ 1 305.19 0.23
323.2005 C22H27O2+ 1 323.2006 -0.27
341.2117 C22H29O3+ 1 341.2111 1.6
342.2148 C21[13]CH29O3+ 1 342.215 -0.66
343.2174 C20[13]C2H29O3+ 1 343.2184 -2.85
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
143.0841 6520 5
169.0999 11736 9
173.0951 16872 13
175.1108 8284 6
179.1054 7452 5
187.111 57364 45
188.1143 7020 5
205.1214 37476 30
283.1688 18176 14
305.1901 9552 7
323.2005 19100 15
341.2117 1246412 999
342.2148 268228 214
343.2174 30124 24
//
