MassBank Record: EQ326452



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326452
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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$SPLASH: splash10-0a4i-9004000000-9d916138ef9c51c122d3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -1.07 73.0295 C3H5O2- 1 73.0295 0.51 99.0451 C5H7O2- 1 99.0452 -1.04 101.0243 C4H5O3- 1 101.0244 -1.07 121.0658 C8H9O- 1 121.0659 -1.06 203.1076 C13H15O2- 1 203.1078 -0.95 208.0893 C15H12O- 1 208.0894 -0.11 241.1233 C16H17O2- 1 241.1234 -0.64 292.1105 C19H16O3- 2 292.1105 -0.04 307.1337 C20H19O3- 2 307.134 -0.84 310.121 C19H18O4- 2 310.1211 -0.22 311.1652 C20H23O3- 2 311.1653 -0.28 317.1547 C22H21O2- 2 317.1547 0.12 319.1338 C21H19O3- 2 319.134 -0.68 323.1651 C21H23O3- 2 323.1653 -0.64 325.1445 C20H21O4- 2 325.1445 -0.22 325.18 C21H25O3- 1 325.1809 -2.85 327.14 C20H20FO3- 2 327.1402 -0.66 331.1712 C20H24FO3- 2 331.1715 -0.99 335.1653 C22H23O3- 2 335.1653 -0.05 337.1443 C21H21O4- 2 337.1445 -0.81 338.1521 C21H22O4- 2 338.1524 -0.85 339.16 C21H23O4- 2 339.1602 -0.63 341.1756 C21H25O4- 2 341.1758 -0.68 343.171 C21H24FO3- 2 343.1715 -1.39 343.1916 C21H27O4- 2 343.1915 0.22 345.1506 C20H22FO4- 2 345.1508 -0.44 353.1759 C22H25O4- 2 353.1758 0.05 359.1665 C21H24FO4- 2 359.1664 0.3 361.182 C21H26FO4- 2 361.1821 -0.11 365.1749 C23H25O4- 1 365.1758 -2.61 373.1817 C22H26FO4- 1 373.1821 -0.99 377.1764 C24H25O4- 2 377.1758 1.45 433.2035 C24H30FO6- 1 433.2032 0.76 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 59.0138 8386461.5 999 73.0295 68966.9 8 99.0451 19246.9 2 101.0243 90535.3 10 121.0658 25374.2 3 203.1076 11006.6 1 208.0893 11220 1 241.1233 45842.1 5 292.1105 47524.1 5 307.1337 199869 23 310.121 34832.3 4 311.1652 307586.1 36 317.1547 9412.5 1 319.1338 15865.7 1 323.1651 8871.4 1 325.1445 158481.3 18 325.18 43258 5 327.14 18859 2 331.1712 30851.1 3 335.1653 22226.8 2 337.1443 29854.7 3 338.1521 12597.6 1 339.16 70603.4 8 341.1756 90451.4 10 343.171 16055.6 1 343.1916 20490.5 2 345.1506 156451.6 18 353.1759 1833242.6 218 359.1665 17334.8 2 361.182 1152283.2 137 365.1749 10207 1 373.1817 71434.9 8 377.1764 18258.1 2 433.2035 10426.8 1 //