MassBank Record: EQ326455



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ326455
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0a4i-9110000000-30dfc398893d2b59132e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0189 C3H3O- 1 55.0189 -1.6 59.0138 C2H3O2- 1 59.0139 -0.56 71.0139 C3H3O2- 1 71.0139 0.24 71.0502 C4H7O- 1 71.0502 0.02 73.0296 C3H5O2- 1 73.0295 1.19 81.0345 C5H5O- 1 81.0346 -1.34 83.0502 C5H7O- 1 83.0502 0.02 93.0346 C6H5O- 1 93.0346 -0.2 95.0502 C6H7O- 1 95.0502 -0.83 97.0659 C6H9O- 1 97.0659 -0.19 99.045 C5H7O2- 1 99.0452 -1.14 101.0243 C4H5O3- 1 101.0244 -1.36 107.0502 C7H7O- 1 107.0502 -0.36 109.0658 C7H9O- 1 109.0659 -0.9 119.0502 C8H7O- 1 119.0502 0.01 121.0295 C7H5O2- 1 121.0295 -0.27 121.0658 C8H9O- 1 121.0659 -0.48 122.0373 C7H6O2- 1 122.0373 -0.48 123.0451 C7H7O2- 1 123.0452 -0.51 123.0814 C8H11O- 1 123.0815 -1.21 130.0423 C9H6O- 1 130.0424 -0.87 131.0501 C9H7O- 1 131.0502 -0.9 133.0658 C9H9O- 1 133.0659 -0.36 135.0451 C8H7O2- 1 135.0452 -0.47 135.0816 C9H11O- 1 135.0815 0.6 136.0527 C8H8O2- 1 136.053 -1.97 137.0607 C8H9O2- 1 137.0608 -1.12 143.0502 C10H7O- 1 143.0502 -0.48 144.0578 C10H8O- 1 144.0581 -1.76 145.0659 C10H9O- 1 145.0659 -0.2 147.0451 C9H7O2- 1 147.0452 -0.36 147.0815 C10H11O- 1 147.0815 -0.06 148.0529 C9H8O2- 1 148.053 -0.53 149.0607 C9H9O2- 1 149.0608 -0.62 151.0764 C9H11O2- 1 151.0765 -0.02 156.0579 C11H8O- 1 156.0581 -1.05 157.0658 C11H9O- 1 157.0659 -0.31 158.0372 C10H6O2- 1 158.0373 -0.68 159.045 C10H7O2- 1 159.0452 -0.84 159.0815 C11H11O- 1 159.0815 -0.12 160.0529 C10H8O2- 1 160.053 -0.3 161.0608 C10H9O2- 1 161.0608 0.1 163.0765 C10H11O2- 1 163.0765 0.59 167.0863 C13H11- 1 167.0866 -2.24 169.0658 C12H9O- 1 169.0659 -0.41 171.0452 C11H7O2- 1 171.0452 0.16 171.0815 C12H11O- 1 171.0815 -0.23 172.053 C11H8O2- 1 172.053 -0.16 173.0607 C11H9O2- 1 173.0608 -0.77 173.0969 C12H13O- 1 173.0972 -1.61 174.0683 C11H10O2- 1 174.0686 -1.83 175.04 C10H7O3- 1 175.0401 -0.67 175.0764 C11H11O2- 1 175.0765 -0.25 176.0477 C10H8O3- 1 176.0479 -0.98 181.0654 C13H9O- 1 181.0659 -2.59 183.0814 C13H11O- 1 183.0815 -0.48 185.0607 C12H9O2- 1 185.0608 -0.67 186.0686 C12H10O2- 1 186.0686 -0.31 187.0765 C12H11O2- 1 187.0765 0.36 189.0557 C11H9O3- 1 189.0557 -0.36 189.0918 C12H13O2- 1 189.0921 -1.44 190.0634 C11H10O3- 1 190.0635 -0.54 191.0714 C11H11O3- 1 191.0714 0.17 193.0658 C14H9O- 1 193.0659 -0.3 194.0736 C14H10O- 1 194.0737 -0.43 195.0814 C14H11O- 1 195.0815 -0.66 197.0606 C13H9O2- 1 197.0608 -0.88 197.0971 C14H13O- 1 197.0972 -0.3 199.0763 C13H11O2- 1 199.0765 -0.77 203.0713 C12H11O3- 1 203.0714 -0.14 206.0735 C15H10O- 1 206.0737 -0.89 207.0815 C15H11O- 1 207.0815 -0.23 208.0891 C15H12O- 1 208.0894 -1.03 209.0972 C15H13O- 1 209.0972 0.1 210.0685 C14H10O2- 1 210.0686 -0.66 211.0766 C14H11O2- 2 211.0765 0.74 220.0892 C16H12O- 1 220.0894 -0.52 221.0971 C16H13O- 1 221.0972 -0.31 223.0763 C15H11O2- 1 223.0765 -0.55 223.1129 C16H15O- 2 223.1128 0.19 224.0841 C15H12O2- 1 224.0843 -0.93 225.0921 C15H13O2- 1 225.0921 -0.06 232.089 C17H12O- 1 232.0894 -1.44 233.097 C17H13O- 1 233.0972 -0.77 235.1126 C17H15O- 1 235.1128 -0.93 237.0921 C16H13O2- 2 237.0921 0.03 239.1076 C16H15O2- 1 239.1078 -0.52 245.0968 C18H13O- 1 245.0972 -1.5 246.1048 C18H14O- 1 246.105 -0.79 247.0762 C17H11O2- 1 247.0765 -1.23 247.1127 C18H15O- 1 247.1128 -0.72 249.092 C17H13O2- 1 249.0921 -0.41 249.1282 C18H17O- 1 249.1285 -1 251.1074 C17H15O2- 1 251.1078 -1.25 259.0765 C18H11O2- 2 259.0765 0.1 260.084 C18H12O2- 1 260.0843 -1.22 261.0919 C18H13O2- 1 261.0921 -0.82 261.1282 C19H17O- 1 261.1285 -1.18 262.0997 C18H14O2- 1 262.0999 -0.95 263.1075 C18H15O2- 1 263.1078 -0.89 264.1157 C18H16O2- 2 264.1156 0.46 265.1233 C18H17O2- 2 265.1234 -0.28 273.0922 C19H13O2- 2 273.0921 0.35 274.0998 C19H14O2- 2 274.0999 -0.58 275.1076 C19H15O2- 2 275.1078 -0.41 276.079 C18H12O3- 2 276.0792 -0.77 277.0869 C18H13O3- 2 277.087 -0.57 277.1226 C19H17O2- 1 277.1234 -2.83 279.1025 C18H15O3- 2 279.1027 -0.46 279.1388 C19H19O2- 1 279.1391 -1.02 281.118 C18H17O3- 1 281.1183 -0.95 289.0873 C19H13O3- 2 289.087 0.84 289.1236 C20H17O2- 2 289.1234 0.58 290.0951 C19H14O3- 2 290.0948 0.89 291.1027 C19H15O3- 2 291.1027 0.01 292.1105 C19H16O3- 2 292.1105 -0.04 293.1183 C19H17O3- 2 293.1183 -0.2 295.1336 C19H19O3- 2 295.134 -1.11 296.1416 C19H20O3- 2 296.1418 -0.52 305.1183 C20H17O3- 2 305.1183 0.04 307.1336 C20H19O3- 2 307.134 -1.13 309.1132 C19H17O4- 2 309.1132 -0.01 309.1498 C20H21O3- 2 309.1496 0.69 311.1291 C19H19O4- 2 311.1289 0.73 323.1286 C20H19O4- 2 323.1289 -0.72 325.1448 C20H21O4- 2 325.1445 0.73 337.1449 C21H21O4- 2 337.1445 1 PK$NUM_PEAK: 127 PK$PEAK: m/z int. rel.int. 55.0189 5415.6 1 59.0138 4854111 999 71.0139 11354.2 2 71.0502 7266.6 1 73.0296 24366.8 5 81.0345 5925.5 1 83.0502 11970.4 2 93.0346 6100.4 1 95.0502 9580.3 1 97.0659 7814.3 1 99.045 9783.4 2 101.0243 4876.1 1 107.0502 18873.1 3 109.0658 5944.7 1 119.0502 16350.9 3 121.0295 12312.7 2 121.0658 74723.8 15 122.0373 6972.8 1 123.0451 18078.5 3 123.0814 5510.9 1 130.0423 10457.4 2 131.0501 20762.4 4 133.0658 67278 13 135.0451 12445 2 135.0816 7185.3 1 136.0527 6307 1 137.0607 15485.1 3 143.0502 28396.5 5 144.0578 9737.7 2 145.0659 28777.2 5 147.0451 10530 2 147.0815 37449.9 7 148.0529 5977.3 1 149.0607 37044.8 7 151.0764 10161 2 156.0579 5139.2 1 157.0658 31964.1 6 158.0372 13303.6 2 159.045 11967.6 2 159.0815 15673.5 3 160.0529 5898.7 1 161.0608 24516.9 5 163.0765 6147.6 1 167.0863 5391.6 1 169.0658 19772.4 4 171.0452 22572.3 4 171.0815 19724.3 4 172.053 21968.4 4 173.0607 22381.9 4 173.0969 7779.3 1 174.0683 5974.4 1 175.04 51609.9 10 175.0764 14640.2 3 176.0477 9229.2 1 181.0654 5248.3 1 183.0814 8374.9 1 185.0607 37351 7 186.0686 21845 4 187.0765 12182.8 2 189.0557 23834.4 4 189.0918 5273 1 190.0634 10037.6 2 191.0714 9181.5 1 193.0658 7822.6 1 194.0736 10888.2 2 195.0814 14830.3 3 197.0606 27174.2 5 197.0971 5008.1 1 199.0763 6133.7 1 203.0713 16650.6 3 206.0735 6267.8 1 207.0815 15337.4 3 208.0891 8648.6 1 209.0972 15353.6 3 210.0685 5833.5 1 211.0766 8028.3 1 220.0892 5801.6 1 221.0971 13096.9 2 223.0763 17200.6 3 223.1129 7551.3 1 224.0841 6318.5 1 225.0921 8875.5 1 232.089 8251.5 1 233.097 11014.2 2 235.1126 9470.7 1 237.0921 7424.5 1 239.1076 6629.5 1 245.0968 8489.8 1 246.1048 5619.9 1 247.0762 4972.8 1 247.1127 23827.3 4 249.092 23038.9 4 249.1282 12769.1 2 251.1074 5249.5 1 259.0765 5880 1 260.084 18367.5 3 261.0919 13841.1 2 261.1282 5720.7 1 262.0997 4879.3 1 263.1075 28695 5 264.1157 7830.4 1 265.1233 21163.7 4 273.0922 10741.8 2 274.0998 5516.7 1 275.1076 20290.6 4 276.079 12085.6 2 277.0869 183402.9 37 277.1226 20174.7 4 279.1025 6772.8 1 279.1388 8981.9 1 281.118 7644.9 1 289.0873 8053.2 1 289.1236 8763 1 290.0951 7805.7 1 291.1027 97053 19 292.1105 43015.4 8 293.1183 30898.4 6 295.1336 17544.2 3 296.1416 9041 1 305.1183 20917.8 4 307.1336 9962.3 2 309.1132 10473 2 309.1498 7051.8 1 311.1291 12305.4 2 323.1286 6484.2 1 325.1448 8093.1 1 337.1449 11995.1 2 //