ACCESSION: MSBNK-Athens_Univ-AU239460
RECORD_TITLE: Canrenone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.29
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: (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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 13.014 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 227.2013
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1966
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0901000000-d8fc249f7f7d865787a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0503 C8H7O- 1 119.0502 0.67
  183.0125 C11H3O3- 1 183.0088 20.15
  184.0156 C10[13]CH3O3- 1 184.0116 22.13
  185.0076 C14HO- 1 185.0033 23.14
  197.0283 C12H5O3- 1 197.0244 19.64
  225.0571 C14H9O3- 1 225.0557 6.33
  239.0749 C15H11O3- 1 239.0714 14.83
  339.1984 C22H27O3- 1 339.1966 5.52
  340.2051 C21[13]CH27O3- 1 340.1994 16.75
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  119.0503 592 55
  183.0125 10704 999
  184.0156 1544 144
  185.0076 612 57
  197.0283 440 41
  225.0571 324 30
  239.0749 508 47
  339.1984 1328 123
  340.2051 372 34
//