MassBank Record: EQ326451



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326451
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3264

CH$NAME: Dexamethasone acetate CH$NAME: Dexamethason-21-acetate CH$NAME: [2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H31FO6 CH$EXACT_MASS: 434.21047 CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 CH$LINK: CAS 1177-87-3 CH$LINK: PUBCHEM 3680 CH$LINK: INCHIKEY AKUJBENLRBOFTD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3552
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 479.2081 MS$FOCUSED_ION: PRECURSOR_M/Z 433.2032 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 1.9.6
PK$SPLASH: splash10-0a4i-9005200000-4ed7a04b78ceeffb7f2d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -1.07 73.0295 C3H5O2- 1 73.0295 -0.45 101.0243 C4H5O3- 1 101.0244 -1.07 241.1231 C16H17O2- 1 241.1234 -1.47 311.1651 C20H23O3- 2 311.1653 -0.48 331.171 C20H24FO3- 2 331.1715 -1.62 335.1652 C22H23O3- 2 335.1653 -0.14 339.1601 C21H23O4- 2 339.1602 -0.33 341.1756 C21H25O4- 2 341.1758 -0.77 343.1919 C21H27O4- 2 343.1915 1.22 351.1963 C23H27O3- 2 351.1966 -0.76 353.1758 C22H25O4- 2 353.1758 -0.04 359.1663 C21H24FO4- 2 359.1664 -0.31 361.1821 C21H26FO4- 2 361.1821 -0.03 365.175 C23H25O4- 1 365.1758 -2.28 371.1859 C22H27O5- 2 371.1864 -1.26 373.1818 C22H26FO4- 1 373.1821 -0.75 377.1761 C24H25O4- 2 377.1758 0.81 385.1816 C23H26FO4- 1 385.1821 -1.33 395.1857 C24H27O5- 2 395.1864 -1.69 397.1829 C24H26FO4- 1 397.1821 2.19 413.1967 C24H29O6- 1 413.197 -0.56 415.1925 C24H28FO5- 1 415.1926 -0.33 433.2031 C24H30FO6- 1 433.2032 -0.09 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 59.0138 7107808.5 999 73.0295 10628.4 1 101.0243 97698.9 13 241.1231 10264.1 1 311.1651 140078.4 19 331.171 15305.3 2 335.1652 32787.2 4 339.1601 36456 5 341.1756 32666.6 4 343.1919 12231.3 1 351.1963 8764 1 353.1758 2092957.9 294 359.1663 14039.1 1 361.1821 1223605.2 171 365.175 14759.5 2 371.1859 38697.9 5 373.1818 442718 62 377.1761 13709.1 1 385.1816 10340.9 1 395.1857 21697.7 3 397.1829 11321.3 1 413.1967 126751.6 17 415.1925 30280.2 4 433.2031 1530534.5 215 //