MassBank Record: EQ326454



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ326454
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0a4i-9110000000-a6c6bad30ed90e27d3e6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -0.73 71.0139 C3H3O2- 1 71.0139 -0.04 71.0503 C4H7O- 1 71.0502 0.73 73.0296 C3H5O2- 1 73.0295 1.05 83.0502 C5H7O- 1 83.0502 -0.7 95.0501 C6H7O- 1 95.0502 -1.04 99.0451 C5H7O2- 1 99.0452 -0.54 101.0244 C4H5O3- 1 101.0244 -0.27 107.0502 C7H7O- 1 107.0502 -0.55 109.0658 C7H9O- 1 109.0659 -0.9 111.0451 C6H7O2- 1 111.0452 -0.75 119.0502 C8H7O- 1 119.0502 -0.49 121.0295 C7H5O2- 1 121.0295 -0.11 121.0658 C8H9O- 1 121.0659 -0.57 122.0372 C7H6O2- 1 122.0373 -1.29 123.0451 C7H7O2- 1 123.0452 -0.35 123.0815 C8H11O- 1 123.0815 0.01 131.0501 C9H7O- 1 131.0502 -0.83 133.0658 C9H9O- 1 133.0659 -0.51 135.0451 C8H7O2- 1 135.0452 -0.24 135.0815 C9H11O- 1 135.0815 -0.51 137.0607 C8H9O2- 1 137.0608 -0.83 143.05 C10H7O- 1 143.0502 -1.39 144.0578 C10H8O- 1 144.0581 -1.55 145.0658 C10H9O- 1 145.0659 -0.33 147.0815 C10H11O- 1 147.0815 -0.06 149.0607 C9H9O2- 1 149.0608 -0.69 151.0763 C9H11O2- 1 151.0765 -0.82 157.0658 C11H9O- 1 157.0659 -0.82 159.0452 C10H7O2- 1 159.0452 0.23 159.0815 C11H11O- 1 159.0815 -0.31 160.053 C10H8O2- 1 160.053 -0.11 161.0607 C10H9O2- 1 161.0608 -0.45 163.0765 C10H11O2- 1 163.0765 0.29 165.0556 C9H9O3- 1 165.0557 -0.96 169.0658 C12H9O- 1 169.0659 -0.35 171.0452 C11H7O2- 1 171.0452 -0.02 171.0815 C12H11O- 1 171.0815 -0.17 172.053 C11H8O2- 1 172.053 -0.16 173.0606 C11H9O2- 1 173.0608 -1 173.097 C12H13O- 1 173.0972 -1.03 174.0685 C11H10O2- 1 174.0686 -1.02 175.04 C10H7O3- 1 175.0401 -0.67 175.0763 C11H11O2- 1 175.0765 -0.76 176.0478 C10H8O3- 1 176.0479 -0.75 177.0921 C11H13O2- 1 177.0921 -0.3 183.0813 C13H11O- 1 183.0815 -1.08 185.0607 C12H9O2- 1 185.0608 -0.67 186.0685 C12H10O2- 1 186.0686 -0.8 187.0764 C12H11O2- 1 187.0765 -0.18 189.0557 C11H9O3- 1 189.0557 -0.2 189.0922 C12H13O2- 1 189.0921 0.41 190.0634 C11H10O3- 1 190.0635 -0.49 191.0713 C11H11O3- 1 191.0714 -0.15 195.0812 C14H11O- 1 195.0815 -1.53 197.0605 C13H9O2- 1 197.0608 -1.49 199.0762 C13H11O2- 1 199.0765 -1.02 201.0921 C13H13O2- 1 201.0921 0.18 203.0713 C12H11O3- 1 203.0714 -0.28 204.079 C12H12O3- 1 204.0792 -0.9 207.0814 C15H11O- 1 207.0815 -0.67 208.0891 C15H12O- 1 208.0894 -1.03 209.0972 C15H13O- 1 209.0972 -0.14 210.0685 C14H10O2- 1 210.0686 -0.37 221.0971 C16H13O- 1 221.0972 -0.54 223.0765 C15H11O2- 2 223.0765 0.43 224.0844 C15H12O2- 2 224.0843 0.37 225.0921 C15H13O2- 1 225.0921 -0.19 227.1079 C15H15O2- 2 227.1078 0.82 235.1127 C17H15O- 1 235.1128 -0.55 237.0921 C16H13O2- 1 237.0921 -0.22 239.1075 C16H15O2- 1 239.1078 -1.23 241.1234 C16H17O2- 2 241.1234 -0.14 247.1128 C18H15O- 2 247.1128 -0.16 249.1286 C18H17O- 2 249.1285 0.29 253.1234 C17H17O2- 2 253.1234 -0.13 255.1385 C17H19O2- 1 255.1391 -2.25 261.0918 C18H13O2- 1 261.0921 -1.28 261.128 C19H17O- 1 261.1285 -2.02 263.1076 C18H15O2- 1 263.1078 -0.66 264.1152 C18H16O2- 1 264.1156 -1.62 265.1231 C18H17O2- 1 265.1234 -0.99 269.1547 C18H21O2- 2 269.1547 -0.01 274.1002 C19H14O2- 2 274.0999 0.85 275.1078 C19H15O2- 2 275.1078 0.13 277.0869 C18H13O3- 2 277.087 -0.57 277.123 C19H17O2- 1 277.1234 -1.6 279.1024 C18H15O3- 1 279.1027 -1.1 279.1389 C19H19O2- 2 279.1391 -0.69 281.1182 C18H17O3- 2 281.1183 -0.42 289.1234 C20H17O2- 2 289.1234 -0.05 291.1026 C19H15O3- 2 291.1027 -0.3 291.1379 C20H19O2- 1 291.1391 -3.89 292.1105 C19H16O3- 2 292.1105 -0.15 293.1183 C19H17O3- 2 293.1183 0.01 295.1338 C19H19O3- 2 295.134 -0.57 296.1416 C19H20O3- 2 296.1418 -0.62 305.1182 C20H17O3- 2 305.1183 -0.26 307.1338 C20H19O3- 2 307.134 -0.45 308.1418 C20H20O3- 2 308.1418 0.02 309.113 C19H17O4- 2 309.1132 -0.69 309.1496 C20H21O3- 2 309.1496 -0.12 310.1211 C19H18O4- 2 310.1211 0.07 311.1289 C19H19O4- 2 311.1289 0.12 311.1652 C20H23O3- 2 311.1653 -0.09 319.1336 C21H19O3- 2 319.134 -1.06 323.1287 C20H19O4- 2 323.1289 -0.5 325.1445 C20H21O4- 2 325.1445 -0.22 337.1445 C21H21O4- 2 337.1445 -0.1 338.1525 C21H22O4- 2 338.1524 0.33 353.1757 C22H25O4- 2 353.1758 -0.29 PK$NUM_PEAK: 111 PK$PEAK: m/z int. rel.int. 59.0138 6427688.5 999 71.0139 14685.5 2 71.0503 8550.3 1 73.0296 53035.4 8 83.0502 14860.5 2 95.0501 11270.7 1 99.0451 28085.8 4 101.0244 20536.6 3 107.0502 24510.5 3 109.0658 6727.3 1 111.0451 6479.4 1 119.0502 15664.8 2 121.0295 12704.6 1 121.0658 108311.8 16 122.0372 6714.3 1 123.0451 20722.4 3 123.0815 9719.1 1 131.0501 15888.1 2 133.0658 78942.6 12 135.0451 15948.9 2 135.0815 10258.1 1 137.0607 17476.7 2 143.05 10712.3 1 144.0578 10982.2 1 145.0658 21513.4 3 147.0815 47406.4 7 149.0607 46179.5 7 151.0763 17876 2 157.0658 20750.4 3 159.0452 6750.8 1 159.0815 25509.2 3 160.053 6731.9 1 161.0607 30773.3 4 163.0765 9327.9 1 165.0556 14130.2 2 169.0658 12668.8 1 171.0452 12791.3 1 171.0815 22260.4 3 172.053 31384.6 4 173.0606 39891.1 6 173.097 18094.6 2 174.0685 8756.3 1 175.04 38687 6 175.0763 18689.8 2 176.0478 24614.4 3 177.0921 10635.6 1 183.0813 8652.2 1 185.0607 35672.7 5 186.0685 37974.9 5 187.0764 22777.9 3 189.0557 39734.2 6 189.0922 15803.5 2 190.0634 19833.7 3 191.0713 22342.7 3 195.0812 7445.3 1 197.0605 15938.4 2 199.0762 10045.6 1 201.0921 16516.8 2 203.0713 27094.2 4 204.079 18694.2 2 207.0814 8042 1 208.0891 14957.6 2 209.0972 11929.3 1 210.0685 13838.6 2 221.0971 11354 1 223.0765 17410 2 224.0844 8795.2 1 225.0921 9844.5 1 227.1079 8958 1 235.1127 8822.1 1 237.0921 7915.1 1 239.1075 8537 1 241.1234 15486.9 2 247.1128 19766 3 249.1286 7485 1 253.1234 6663 1 255.1385 7212.9 1 261.0918 11311.3 1 261.128 8507.4 1 263.1076 21802 3 264.1152 9665.9 1 265.1231 61253.4 9 269.1547 6683.3 1 274.1002 8735.4 1 275.1078 17736.5 2 277.0869 120267.1 18 277.123 22304.8 3 279.1024 19312 3 279.1389 18235.5 2 281.1182 7348.1 1 289.1234 23346.9 3 291.1026 91911.1 14 291.1379 9505.1 1 292.1105 211692.9 32 293.1183 48373.6 7 295.1338 30360.4 4 296.1416 39421.5 6 305.1182 31386.4 4 307.1338 112025.5 17 308.1418 15026.5 2 309.113 12456.4 1 309.1496 13041.7 2 310.1211 46167.6 7 311.1289 18647.1 2 311.1652 33640.9 5 319.1336 10260.1 1 323.1287 56923.5 8 325.1445 100192.6 15 337.1445 59360 9 338.1525 7413.6 1 353.1757 49183.7 7 //