MassBank Record: EQ326456



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ326456
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0a4i-9210000000-a34a88e65e8ca0f1b94f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0189 C3H3O- 1 55.0189 -1.06 59.0138 C2H3O2- 1 59.0139 -0.56 68.9982 C3HO2- 1 68.9982 0.1 71.0139 C3H3O2- 1 71.0139 0.24 73.0296 C3H5O2- 1 73.0295 0.92 79.0552 C6H7- 1 79.0553 -1.31 83.0502 C5H7O- 1 83.0502 -0.1 93.0346 C6H5O- 1 93.0346 -0.3 95.0501 C6H7O- 1 95.0502 -1.04 105.071 C8H9- 1 105.071 0.15 106.0424 C7H6O- 1 106.0424 -0.5 107.0502 C7H7O- 1 107.0502 -0.45 108.0217 C6H4O2- 1 108.0217 0.39 119.0502 C8H7O- 1 119.0502 -0.07 121.0295 C7H5O2- 1 121.0295 -0.27 121.0659 C8H9O- 1 121.0659 -0.15 122.0372 C7H6O2- 1 122.0373 -0.72 123.0452 C7H7O2- 1 123.0452 0.54 123.0815 C8H11O- 1 123.0815 -0.07 130.0423 C9H6O- 1 130.0424 -1.1 131.0502 C9H7O- 1 131.0502 -0.67 133.0658 C9H9O- 1 133.0659 -0.36 134.037 C8H6O2- 1 134.0373 -2.22 135.0451 C8H7O2- 1 135.0452 -0.32 136.0527 C8H8O2- 1 136.053 -2.12 137.0606 C8H9O2- 1 137.0608 -1.34 143.0501 C10H7O- 1 143.0502 -0.76 144.058 C10H8O- 1 144.0581 -0.65 145.0294 C9H5O2- 1 145.0295 -0.37 145.0659 C10H9O- 1 145.0659 -0.13 147.0451 C9H7O2- 1 147.0452 -0.56 147.0815 C10H11O- 1 147.0815 -0.33 148.053 C9H8O2- 1 148.053 0.35 149.0608 C9H9O2- 1 149.0608 -0.22 151.0766 C9H11O2- 1 151.0765 1.1 156.058 C11H8O- 1 156.0581 -0.15 157.0292 C10H5O2- 1 157.0295 -1.99 157.0658 C11H9O- 1 157.0659 -0.63 158.0373 C10H6O2- 1 158.0373 -0.05 159.0452 C10H7O2- 1 159.0452 0.04 159.0815 C11H11O- 1 159.0815 -0.24 160.0531 C10H8O2- 1 160.053 0.45 161.0608 C10H9O2- 1 161.0608 0.1 167.0503 C12H7O- 1 167.0502 0.37 167.0863 C13H11- 1 167.0866 -1.88 169.0659 C12H9O- 1 169.0659 -0.05 171.0452 C11H7O2- 1 171.0452 0.04 171.0815 C12H11O- 1 171.0815 -0.34 172.0529 C11H8O2- 1 172.053 -0.34 173.0607 C11H9O2- 1 173.0608 -0.83 174.0321 C10H6O3- 1 174.0322 -0.93 174.0685 C11H10O2- 1 174.0686 -0.97 175.04 C10H7O3- 1 175.0401 -0.67 175.0762 C11H11O2- 1 175.0765 -1.27 180.058 C13H8O- 1 180.0581 -0.24 181.0659 C13H9O- 1 181.0659 0.34 183.0813 C13H11O- 1 183.0815 -1.25 185.0607 C12H9O2- 1 185.0608 -0.67 186.0688 C12H10O2- 1 186.0686 0.71 187.0763 C12H11O2- 1 187.0765 -1.03 188.0479 C11H8O3- 1 188.0479 -0.07 189.0557 C11H9O3- 1 189.0557 0.06 193.0657 C14H9O- 1 193.0659 -1.08 194.0735 C14H10O- 1 194.0737 -1 195.045 C13H7O2- 1 195.0452 -0.94 195.0814 C14H11O- 1 195.0815 -0.66 197.0607 C13H9O2- 1 197.0608 -0.42 197.0969 C14H13O- 1 197.0972 -1.41 203.0712 C12H11O3- 1 203.0714 -0.68 206.0737 C15H10O- 1 206.0737 0.08 207.0815 C15H11O- 1 207.0815 -0.38 208.0894 C15H12O- 1 208.0894 0.22 209.0604 C14H9O2- 1 209.0608 -1.98 209.0971 C15H13O- 1 209.0972 -0.28 211.0765 C14H11O2- 1 211.0765 0.08 219.0812 C16H11O- 1 219.0815 -1.45 220.0891 C16H12O- 1 220.0894 -1.24 221.0612 C15H9O2- 2 221.0608 1.8 221.0972 C16H13O- 1 221.0972 -0.04 222.0685 C15H10O2- 1 222.0686 -0.35 223.0762 C15H11O2- 1 223.0765 -1.13 224.0844 C15H12O2- 2 224.0843 0.5 225.0918 C15H13O2- 1 225.0921 -1.35 230.0733 C17H10O- 1 230.0737 -1.67 231.0814 C17H11O- 1 231.0815 -0.43 232.0891 C17H12O- 1 232.0894 -1.01 233.0972 C17H13O- 2 233.0972 0.18 234.0679 C16H10O2- 1 234.0686 -3.2 235.0764 C16H11O2- 2 235.0765 -0.1 235.1129 C17H15O- 2 235.1128 0.43 237.0921 C16H13O2- 2 237.0921 0.03 245.0971 C18H13O- 2 245.0972 -0.2 246.105 C18H14O- 2 246.105 -0.1 247.0763 C17H11O2- 1 247.0765 -0.5 247.1127 C18H15O- 1 247.1128 -0.6 248.084 C17H12O2- 1 248.0843 -1.28 249.0919 C17H13O2- 1 249.0921 -0.66 249.1279 C18H17O- 1 249.1285 -2.52 250.0995 C17H14O2- 1 250.0999 -1.87 258.0685 C18H10O2- 2 258.0686 -0.54 259.0762 C18H11O2- 1 259.0765 -0.82 260.084 C18H12O2- 1 260.0843 -0.99 261.0918 C18H13O2- 1 261.0921 -1.16 262.1001 C18H14O2- 2 262.0999 0.66 263.1077 C18H15O2- 2 263.1078 -0.32 265.1231 C18H17O2- 1 265.1234 -1.11 273.0917 C19H13O2- 1 273.0921 -1.33 274.0997 C19H14O2- 1 274.0999 -0.91 275.0713 C18H11O3- 2 275.0714 -0.17 275.1074 C19H15O2- 1 275.1078 -1.39 276.0789 C18H12O3- 1 276.0792 -0.99 276.1145 C19H16O2- 1 276.1156 -3.76 277.0869 C18H13O3- 2 277.087 -0.46 277.1221 C19H17O2- 1 277.1234 -4.67 289.087 C19H13O3- 2 289.087 -0.03 290.0952 C19H14O3- 2 290.0948 1.09 291.1026 C19H15O3- 2 291.1027 -0.2 292.1107 C19H16O3- 2 292.1105 0.57 293.1181 C19H17O3- 2 293.1183 -0.81 295.1336 C19H19O3- 2 295.134 -1.11 PK$NUM_PEAK: 120 PK$PEAK: m/z int. rel.int. 55.0189 7114.1 1 59.0138 3751768.2 999 68.9982 4132.8 1 71.0139 5995.2 1 73.0296 9262.6 2 79.0552 3962.3 1 83.0502 7849 2 93.0346 7832.8 2 95.0501 7214.1 1 105.071 4496.3 1 106.0424 7151.5 1 107.0502 18419.5 4 108.0217 6135.2 1 119.0502 15433.9 4 121.0295 17770.4 4 121.0659 41607.9 11 122.0372 8599.6 2 123.0452 9497.7 2 123.0815 4014 1 130.0423 18964.9 5 131.0502 28939 7 133.0658 53016.4 14 134.037 4062.3 1 135.0451 8140.8 2 136.0527 4833.6 1 137.0606 11966.7 3 143.0501 45644 12 144.058 7938.6 2 145.0294 7964.3 2 145.0659 29124.5 7 147.0451 16953.3 4 147.0815 19957.6 5 148.053 5470.9 1 149.0608 21655.3 5 151.0766 4724.7 1 156.058 8029.4 2 157.0292 3826.6 1 157.0658 35199.9 9 158.0373 17084.1 4 159.0452 16456.2 4 159.0815 8068.1 2 160.0531 4958.8 1 161.0608 21489.2 5 167.0503 4371 1 167.0863 5464.5 1 169.0659 21864.2 5 171.0452 25508.5 6 171.0815 15602.6 4 172.0529 14086.7 3 173.0607 10792.9 2 174.0321 5516.1 1 174.0685 3873 1 175.04 39545.5 10 175.0762 8219.1 2 180.058 5330.5 1 181.0659 5338.1 1 183.0813 8278.5 2 185.0607 27753.6 7 186.0688 6716.5 1 187.0763 5352.4 1 188.0479 5096.2 1 189.0557 12792.2 3 193.0657 22835.9 6 194.0735 10707.7 2 195.045 4046.3 1 195.0814 17565.3 4 197.0607 31580.6 8 197.0969 4602.6 1 203.0712 4254.5 1 206.0737 13836.8 3 207.0815 22557.9 6 208.0894 6858.6 1 209.0604 4417.5 1 209.0971 11735.6 3 211.0765 7923.6 2 219.0812 8931.8 2 220.0891 7296.3 1 221.0612 5986.1 1 221.0972 14044.2 3 222.0685 6285.9 1 223.0762 12393.8 3 224.0844 4672.1 1 225.0918 5744.1 1 230.0733 5383.9 1 231.0814 11849.6 3 232.0891 12488.4 3 233.0972 17194.6 4 234.0679 5132.4 1 235.0764 7857.2 2 235.1129 7578.6 2 237.0921 6731.5 1 245.0971 13764.7 3 246.105 4589.8 1 247.0763 12909.8 3 247.1127 15048.5 4 248.084 8873.6 2 249.0919 28693 7 249.1279 5250.7 1 250.0995 4563.7 1 258.0685 4956.3 1 259.0762 14720.8 3 260.084 47812.8 12 261.0918 20053.3 5 262.1001 5784.6 1 263.1077 31919.7 8 265.1231 6154.5 1 273.0917 8962.8 2 274.0997 9518 2 275.0713 13022.5 3 275.1074 14318.1 3 276.0789 27371.9 7 276.1145 4255.2 1 277.0869 89604.1 23 277.1221 8612.5 2 289.087 10701.6 2 290.0952 4868.9 1 291.1026 48298.2 12 292.1107 4452.9 1 293.1181 6731.5 1 295.1336 4644 1 //