MassBank Record: EQ326458



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ326458
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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$SPLASH: splash10-0a4i-9320000000-0618d9fcb6e8dac3a6f6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0189 C3H3O- 1 55.0189 -0.51 59.0138 C2H3O2- 1 59.0139 -0.22 65.0397 C5H5- 1 65.0397 0.1 67.0189 C4H3O- 1 67.0189 -0.42 68.9983 C3HO2- 1 68.9982 0.97 81.0346 C5H5O- 1 81.0346 0.27 89.0398 C7H5- 1 89.0397 1.42 91.0554 C7H7- 1 91.0553 0.95 93.0345 C6H5O- 1 93.0346 -0.63 95.0503 C6H7O- 1 95.0502 1.17 102.0474 C8H6- 1 102.0475 -1.07 103.0554 C8H7- 1 103.0553 0.45 107.0503 C7H7O- 1 107.0502 0.95 108.0219 C6H4O2- 1 108.0217 1.78 115.0553 C9H7- 1 115.0553 -0.12 117.0345 C8H5O- 1 117.0346 -0.93 119.0502 C8H7O- 1 119.0502 -0.41 121.0294 C7H5O2- 1 121.0295 -1.02 129.0347 C9H5O- 1 129.0346 0.94 129.071 C10H9- 1 129.071 0.2 130.0423 C9H6O- 1 130.0424 -0.49 131.0501 C9H7O- 1 131.0502 -0.9 133.066 C9H9O- 1 133.0659 1.21 134.0372 C8H6O2- 1 134.0373 -0.81 135.0453 C8H7O2- 1 135.0452 0.79 139.0557 C11H7- 1 139.0553 2.85 141.0712 C11H9- 1 141.071 1.32 143.0502 C10H7O- 1 143.0502 -0.62 145.0296 C9H5O2- 1 145.0295 0.46 145.066 C10H9O- 1 145.0659 1.04 146.0377 C9H6O2- 1 146.0373 2.27 147.0452 C9H7O2- 1 147.0452 0.12 154.0427 C11H6O- 1 154.0424 1.73 156.0579 C11H8O- 1 156.0581 -0.92 157.0659 C11H9O- 1 157.0659 0.39 158.0373 C10H6O2- 1 158.0373 -0.49 159.0455 C10H7O2- 1 159.0452 1.93 161.0612 C10H9O2- 2 161.0608 2.4 165.0709 C13H9- 1 165.071 -0.21 167.0501 C12H7O- 1 167.0502 -0.71 169.0659 C12H9O- 1 169.0659 -0.05 171.0451 C11H7O2- 1 171.0452 -0.54 173.0242 C10H5O3- 1 173.0244 -1.03 174.0323 C10H6O3- 1 174.0322 0.33 179.0868 C14H11- 1 179.0866 0.87 180.0582 C13H8O- 1 180.0581 0.92 181.0661 C13H9O- 2 181.0659 1.44 182.0371 C12H6O2- 1 182.0373 -1.14 183.0455 C12H7O2- 2 183.0452 2.06 183.0814 C13H11O- 1 183.0815 -0.98 187.0395 C11H7O3- 1 187.0401 -2.98 189.0711 C15H9- 1 189.071 0.4 191.0502 C14H7O- 1 191.0502 -0.31 193.0658 C14H9O- 1 193.0659 -0.51 195.045 C13H7O2- 1 195.0452 -0.63 195.0816 C14H11O- 1 195.0815 0.21 197.0606 C13H9O2- 1 197.0608 -1.03 202.0788 C16H10- 1 202.0788 -0.24 204.0579 C15H8O- 1 204.0581 -1.05 205.0664 C15H9O- 2 205.0659 2.3 206.0736 C15H10O- 1 206.0737 -0.79 207.0815 C15H11O- 1 207.0815 -0.23 208.0533 C14H8O2- 2 208.053 1.6 209.0611 C14H9O2- 2 209.0608 1.32 217.0657 C16H9O- 1 217.0659 -0.91 218.074 C16H10O- 2 218.0737 1.18 219.0815 C16H11O- 1 219.0815 -0.04 221.0609 C15H9O2- 2 221.0608 0.39 230.0736 C17H10O- 1 230.0737 -0.45 231.0814 C17H11O- 1 231.0815 -0.51 232.0535 C16H8O2- 2 232.053 2.12 232.0892 C17H12O- 1 232.0894 -0.49 233.0615 C16H9O2- 2 233.0608 2.9 233.0976 C17H13O- 2 233.0972 1.94 243.0817 C18H11O- 2 243.0815 0.87 244.0892 C18H12O- 1 244.0894 -0.51 245.0606 C17H9O2- 1 245.0608 -0.95 245.0966 C18H13O- 1 245.0972 -2.24 246.0691 C17H10O2- 2 246.0686 1.92 247.0763 C17H11O2- 1 247.0765 -0.62 258.0685 C18H10O2- 2 258.0686 -0.42 259.0763 C18H11O2- 1 259.0765 -0.59 260.085 C18H12O2- 2 260.0843 2.78 261.0919 C18H13O2- 2 261.0921 -0.59 274.0644 C15H11FO4- 2 274.0647 -0.93 275.0712 C18H11O3- 2 275.0714 -0.5 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 55.0189 5517.8 11 59.0138 475572.8 999 65.0397 2548.4 5 67.0189 789.2 1 68.9983 1840 3 81.0346 712.1 1 89.0398 879.9 1 91.0554 1863.5 3 93.0345 4648.4 9 95.0503 546 1 102.0474 2671.6 5 103.0554 3511.1 7 107.0503 2322.4 4 108.0219 631.5 1 115.0553 15688.5 32 117.0345 4698.1 9 119.0502 4660.4 9 121.0294 3799.7 7 129.0347 1642.5 3 129.071 695.8 1 130.0423 13742.1 28 131.0501 11067.2 23 133.066 672.7 1 134.0372 729 1 135.0453 747.5 1 139.0557 594.6 1 141.0712 1873.3 3 143.0502 28824.1 60 145.0296 8837.9 18 145.066 1566.3 3 146.0377 755.9 1 147.0452 5702.8 11 154.0427 689.9 1 156.0579 2613.7 5 157.0659 3755 7 158.0373 7012.9 14 159.0455 2031 4 161.0612 519.9 1 165.0709 8614.9 18 167.0501 6982.7 14 169.0659 5103.2 10 171.0451 5146.5 10 173.0242 3114 6 174.0323 491.7 1 179.0868 2802.3 5 180.0582 3993.7 8 181.0661 3286.9 6 182.0371 599.4 1 183.0455 2104.6 4 183.0814 496.4 1 187.0395 715.8 1 189.0711 2214.5 4 191.0502 3383.1 7 193.0658 17654.2 37 195.045 3848.7 8 195.0816 2118.6 4 197.0606 669 1 202.0788 5412.2 11 204.0579 3517.6 7 205.0664 2514.9 5 206.0736 4635.7 9 207.0815 5951.2 12 208.0533 1518.5 3 209.0611 1626.7 3 217.0657 8761.9 18 218.074 909.9 1 219.0815 12251.9 25 221.0609 1963.4 4 230.0736 16560.8 34 231.0814 7884.6 16 232.0535 1776.3 3 232.0892 2891.7 6 233.0615 1622.8 3 233.0976 1622.3 3 243.0817 2303.6 4 244.0892 685.4 1 245.0606 5396.2 11 245.0966 750.7 1 246.0691 2062.6 4 247.0763 6167.4 12 258.0685 5447 11 259.0763 3915.6 8 260.085 1761.8 3 261.0919 913.3 1 274.0644 724 1 275.0712 823.6 1 //