MassBank Record: EQ326459



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326459
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-0a4i-9410000000-dde6d64ae602d5c366f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0189 C3H3O- 1 55.0189 -1.24 59.0139 C2H3O2- 1 59.0139 0.12 65.0035 C4HO- 1 65.0033 2.49 65.0397 C5H5- 1 65.0397 1.17 67.0189 C4H3O- 1 67.0189 -0.87 68.9983 C3HO2- 1 68.9982 1.84 89.0397 C7H5- 1 89.0397 0.29 91.0553 C7H7- 1 91.0553 -0.81 93.0345 C6H5O- 1 93.0346 -0.52 102.0476 C8H6- 1 102.0475 1.09 103.0554 C8H7- 1 103.0553 0.35 107.0505 C7H7O- 1 107.0502 2.44 115.0553 C9H7- 1 115.0553 -0.21 117.0346 C8H5O- 1 117.0346 0.44 119.0502 C8H7O- 1 119.0502 -0.32 130.0424 C9H6O- 1 130.0424 -0.26 131.0502 C9H7O- 1 131.0502 -0.67 139.0554 C11H7- 1 139.0553 0.69 141.0712 C11H9- 1 141.071 1.82 143.0502 C10H7O- 1 143.0502 -0.2 145.0292 C9H5O2- 1 145.0295 -1.74 147.045 C9H7O2- 1 147.0452 -0.9 158.0374 C10H6O2- 1 158.0373 0.33 165.071 C13H9- 1 165.071 -0.08 167.0505 C12H7O- 1 167.0502 1.33 169.0657 C12H9O- 1 169.0659 -1.06 173.0243 C10H5O3- 1 173.0244 -0.85 180.0582 C13H8O- 1 180.0581 0.59 182.0374 C12H6O2- 1 182.0373 0.51 189.0708 C15H9- 1 189.071 -0.71 191.0511 C14H7O- 2 191.0502 4.61 193.0658 C14H9O- 1 193.0659 -0.46 202.0785 C16H10- 1 202.0788 -1.38 204.0584 C15H8O- 2 204.0581 1.55 205.0659 C15H9O- 1 205.0659 0.2 206.0742 C15H10O- 2 206.0737 2.31 217.0656 C16H9O- 1 217.0659 -1.56 219.0816 C16H11O- 2 219.0815 0.37 230.0733 C17H10O- 1 230.0737 -1.67 231.0813 C17H11O- 1 231.0815 -0.86 243.0824 C18H11O- 2 243.0815 3.54 245.0614 C17H9O2- 2 245.0608 2.35 275.1082 C19H15O2- 2 275.1078 1.7 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 55.0189 2688.7 23 59.0139 115806.8 999 65.0035 312.2 2 65.0397 2166.8 18 67.0189 373.9 3 68.9983 719.7 6 89.0397 1525.3 13 91.0553 503.7 4 93.0345 2550.4 22 102.0476 1746.9 15 103.0554 1939.9 16 107.0505 380 3 115.0553 12225 105 117.0346 3704.4 31 119.0502 1456.3 12 130.0424 4858.8 41 131.0502 2527.1 21 139.0554 585.1 5 141.0712 605.9 5 143.0502 7607.6 65 145.0292 3758.5 32 147.045 513.1 4 158.0374 1484.7 12 165.071 2930.9 25 167.0505 2098.8 18 169.0657 612.3 5 173.0243 1236.9 10 180.0582 2052.1 17 182.0374 405.3 3 189.0708 2557.9 22 191.0511 446.6 3 193.0658 3629.3 31 202.0785 2644.8 22 204.0584 587 5 205.0659 383.8 3 206.0742 625.6 5 217.0656 3458 29 219.0816 1213.2 10 230.0733 3673.5 31 231.0813 560.8 4 243.0824 347.4 2 245.0614 1455.7 12 275.1082 391.5 3 //