MassBank Record: EQ326457



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ326457
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-0a4i-9210000000-7af1377eb54be55cc398 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0189 C3H3O- 1 55.0189 -1.06 57.0345 C3H5O- 1 57.0346 -0.85 59.0138 C2H3O2- 1 59.0139 -0.22 65.0397 C5H5- 1 65.0397 0.4 67.0189 C4H3O- 1 67.0189 -1.02 71.014 C3H3O2- 1 71.0139 1.51 79.0554 C6H7- 1 79.0553 0.84 81.0346 C5H5O- 1 81.0346 0.02 83.0502 C5H7O- 1 83.0502 -0.94 93.0345 C6H5O- 1 93.0346 -0.52 95.0503 C6H7O- 1 95.0502 0.23 103.0553 C8H7- 1 103.0553 -0.23 106.0426 C7H6O- 1 106.0424 1.48 107.0502 C7H7O- 1 107.0502 -0.17 108.0218 C6H4O2- 1 108.0217 1.22 115.0553 C9H7- 1 115.0553 -0.29 117.0346 C8H5O- 1 117.0346 0.27 119.0501 C8H7O- 1 119.0502 -0.91 121.0295 C7H5O2- 1 121.0295 -0.19 121.0659 C8H9O- 1 121.0659 0.01 122.0373 C7H6O2- 1 122.0373 0.1 123.0453 C7H7O2- 1 123.0452 1.52 129.0713 C10H9- 1 129.071 2.22 130.0423 C9H6O- 1 130.0424 -0.72 131.0502 C9H7O- 1 131.0502 -0.45 133.0659 C9H9O- 1 133.0659 0.46 134.0375 C8H6O2- 1 134.0373 1.21 135.0454 C8H7O2- 1 135.0452 1.46 137.0608 C8H9O2- 1 137.0608 -0.02 143.0502 C10H7O- 1 143.0502 -0.41 145.0295 C9H5O2- 1 145.0295 -0.3 145.0659 C10H9O- 1 145.0659 -0.2 146.0375 C9H6O2- 1 146.0373 0.84 147.0452 C9H7O2- 1 147.0452 0.46 147.0817 C10H11O- 1 147.0815 1.23 148.0532 C9H8O2- 1 148.053 1.84 149.0607 C9H9O2- 1 149.0608 -0.49 156.0579 C11H8O- 1 156.0581 -1.24 157.0658 C11H9O- 1 157.0659 -0.63 158.0373 C10H6O2- 1 158.0373 -0.49 159.0451 C10H7O2- 1 159.0452 -0.65 160.0532 C10H8O2- 1 160.053 1.57 161.0607 C10H9O2- 1 161.0608 -0.45 165.0708 C13H9- 1 165.071 -1.3 167.0502 C12H7O- 1 167.0502 -0.35 169.0659 C12H9O- 1 169.0659 -0.17 171.0452 C11H7O2- 1 171.0452 0.04 172.0533 C11H8O2- 2 172.053 1.7 173.0242 C10H5O3- 1 173.0244 -1.37 173.0609 C11H9O2- 1 173.0608 0.73 174.032 C10H6O3- 1 174.0322 -1.28 175.0399 C10H7O3- 1 175.0401 -1.01 179.0866 C14H11- 1 179.0866 0.09 180.0582 C13H8O- 1 180.0581 0.76 181.0659 C13H9O- 1 181.0659 -0.16 182.0737 C13H10O- 1 182.0737 -0.18 183.0453 C12H7O2- 1 183.0452 0.86 183.0816 C13H11O- 1 183.0815 0.5 185.0608 C12H9O2- 1 185.0608 0.04 188.0482 C11H8O3- 2 188.0479 1.47 193.0657 C14H9O- 1 193.0659 -0.98 194.0738 C14H10O- 1 194.0737 0.34 195.045 C13H7O2- 1 195.0452 -0.78 195.0815 C14H11O- 1 195.0815 0.06 196.0532 C13H8O2- 2 196.053 1.18 197.0608 C13H9O2- 1 197.0608 0.14 202.0786 C16H10- 1 202.0788 -0.89 204.0583 C15H8O- 2 204.0581 1.16 205.0658 C15H9O- 1 205.0659 -0.38 206.0736 C15H10O- 1 206.0737 -0.5 207.0815 C15H11O- 1 207.0815 0.01 208.0528 C14H8O2- 1 208.053 -1.05 209.0607 C14H9O2- 1 209.0608 -0.54 209.097 C15H13O- 1 209.0972 -0.9 210.0685 C14H10O2- 1 210.0686 -0.42 217.0659 C16H9O- 1 217.0659 0.19 218.0738 C16H10O- 1 218.0737 0.21 219.0814 C16H11O- 1 219.0815 -0.5 220.0896 C16H12O- 2 220.0894 1.12 221.0605 C15H9O2- 1 221.0608 -1.51 221.0969 C16H13O- 1 221.0972 -1.08 222.0686 C15H10O2- 1 222.0686 -0.13 223.0763 C15H11O2- 1 223.0765 -0.6 230.0736 C17H10O- 1 230.0737 -0.71 231.0815 C17H11O- 1 231.0815 -0.17 232.0892 C17H12O- 1 232.0894 -0.62 233.06 C16H9O2- 1 233.0608 -3.45 233.0971 C17H13O- 1 233.0972 -0.51 234.069 C16H10O2- 2 234.0686 1.76 235.0762 C16H11O2- 1 235.0765 -0.95 237.0923 C16H13O2- 2 237.0921 0.62 243.0812 C18H11O- 1 243.0815 -1.23 244.0898 C18H12O- 2 244.0894 1.75 245.0606 C17H9O2- 1 245.0608 -0.83 245.0972 C18H13O- 2 245.0972 -0.08 246.0685 C17H10O2- 2 246.0686 -0.32 247.0763 C17H11O2- 1 247.0765 -0.62 247.1131 C18H15O- 2 247.1128 1.02 248.0842 C17H12O2- 2 248.0843 -0.19 249.0921 C17H13O2- 2 249.0921 0.15 258.0682 C18H10O2- 1 258.0686 -1.62 259.0762 C18H11O2- 1 259.0765 -0.82 260.0842 C18H12O2- 2 260.0843 -0.42 261.0923 C18H13O2- 2 261.0921 0.83 263.1076 C18H15O2- 1 263.1078 -0.77 272.0844 C19H12O2- 2 272.0843 0.52 273.093 C19H13O2- 2 273.0921 3.36 274.0642 C15H11FO4- 2 274.0647 -1.74 274.1 C19H14O2- 2 274.0999 0.3 275.0714 C18H11O3- 2 275.0714 -0.03 275.1083 C19H15O2- 2 275.1078 2.13 276.0789 C18H12O3- 1 276.0792 -1.21 277.0874 C18H13O3- 2 277.087 1.31 289.0874 C19H13O3- 2 289.087 1.46 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 55.0189 5900 4 57.0345 2122.9 1 59.0138 1393020 999 65.0397 2829.7 2 67.0189 1915.5 1 71.014 2287.1 1 79.0554 2858.3 2 81.0346 2212.4 1 83.0502 1476.1 1 93.0345 6095.1 4 95.0503 1811.5 1 103.0553 4511.6 3 106.0426 2653.1 1 107.0502 7818 5 108.0218 1906.8 1 115.0553 10152.4 7 117.0346 3396.8 2 119.0501 10237.1 7 121.0295 11586.8 8 121.0659 7040.1 5 122.0373 3607.3 2 123.0453 2399.5 1 129.0713 2199.5 1 130.0423 23734.8 17 131.0502 25034.8 17 133.0659 11787.9 8 134.0375 1890.2 1 135.0454 2654.1 1 137.0608 1868.4 1 143.0502 42767.9 30 145.0295 9772.8 7 145.0659 7434 5 146.0375 2547.2 1 147.0452 18612.3 13 147.0817 2196.6 1 148.0532 1778.8 1 149.0607 2965.6 2 156.0579 7146.3 5 157.0658 14632.9 10 158.0373 13483.7 9 159.0451 7398.8 5 160.0532 1900.5 1 161.0607 5909.8 4 165.0708 4654.3 3 167.0502 6816.5 4 169.0659 15172 10 171.0452 14539.5 10 172.0533 2483 1 173.0242 3090.9 2 173.0609 1930.2 1 174.032 5620.1 4 175.0399 4394.5 3 179.0866 3139.5 2 180.0582 7410.2 5 181.0659 6133.8 4 182.0737 2415.9 1 183.0453 4098 2 183.0816 3836.3 2 185.0608 4183.6 3 188.0482 1769.9 1 193.0657 30880.4 22 194.0738 2599 1 195.045 9742.3 6 195.0815 9563.7 6 196.0532 1903.3 1 197.0608 8244.4 5 202.0786 3242.5 2 204.0583 2892.9 2 205.0658 4107.3 2 206.0736 10216.2 7 207.0815 18766.5 13 208.0528 3008.4 2 209.0607 4435.4 3 209.097 3614.6 2 210.0685 2490.9 1 217.0659 9178.6 6 218.0738 1877.6 1 219.0814 20285.2 14 220.0896 3480.4 2 221.0605 5812.4 4 221.0969 6186.5 4 222.0686 2982.4 2 223.0763 3082.9 2 230.0736 15036.4 10 231.0815 17762.1 12 232.0892 12322.6 8 233.06 3251.6 2 233.0971 7163.7 5 234.069 2298 1 235.0762 3191.7 2 237.0923 1816.6 1 243.0812 3405.4 2 244.0898 2797.4 2 245.0606 5311.3 3 245.0972 5037.1 3 246.0685 3646.8 2 247.0763 15784.6 11 247.1131 1857.4 1 248.0842 3033 2 249.0921 7431.3 5 258.0682 10046.7 7 259.0762 11266.1 8 260.0842 23426.5 16 261.0923 5881.8 4 263.1076 5167.5 3 272.0844 1887.2 1 273.093 2112.2 1 274.0642 2891.4 2 274.1 2655.9 1 275.0714 10873.1 7 275.1083 1887.1 1 276.0789 8260 5 277.0874 2369.1 1 289.0874 2144.7 1 //