MassBank Record: EQ326401



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326401
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 10.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 435.2176 MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 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$SPLASH: splash10-0ap1-0239100000-8da1184f5b844327412e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.0284 C2H5O2+ 1 61.0284 0.4 69.0696 C5H9+ 1 69.0699 -3.28 85.0645 C5H9O+ 1 85.0648 -3.54 93.0699 C7H9+ 1 93.0699 -0.18 95.0491 C6H7O+ 1 95.0491 -0.12 95.0856 C7H11+ 1 95.0855 1.19 97.0648 C6H9O+ 1 97.0648 0.3 99.0805 C6H11O+ 1 99.0804 0.69 101.0234 C4H5O3+ 1 101.0233 0.49 103.0387 C4H7O3+ 1 103.039 -2.82 107.0855 C8H11+ 1 107.0855 0.03 109.0648 C7H9O+ 1 109.0648 0.45 109.1013 C8H13+ 1 109.1012 1.22 111.0804 C7H11O+ 1 111.0804 -0.64 113.0596 C6H9O2+ 1 113.0597 -0.85 115.0754 C6H11O2+ 1 115.0754 0.3 117.0543 C5H9O3+ 1 117.0546 -2.31 119.0854 C9H11+ 1 119.0855 -1.15 121.0645 C8H9O+ 1 121.0648 -2.16 121.1012 C9H13+ 1 121.1012 0.11 123.0804 C8H11O+ 1 123.0804 -0.34 123.1169 C9H15+ 1 123.1168 0.59 125.0597 C7H9O2+ 1 125.0597 -0.21 125.096 C8H13O+ 1 125.0961 -0.57 131.0855 C10H11+ 1 131.0855 0.02 133.1013 C10H13+ 1 133.1012 0.85 135.0804 C9H11O+ 1 135.0804 -0.31 137.0599 C8H9O2+ 1 137.0597 1.2 137.0962 C9H13O+ 1 137.0961 1.01 139.0754 C8H11O2+ 1 139.0754 0.1 141.0541 C7H9O3+ 1 141.0546 -3.34 145.1013 C11H13+ 1 145.1012 0.64 147.0805 C10H11O+ 1 147.0804 0.13 149.0962 C10H13O+ 1 149.0961 0.46 151.0753 C9H11O2+ 1 151.0754 -0.44 151.1118 C10H15O+ 1 151.1117 0.52 153.0911 C9H13O2+ 1 153.091 0.68 155.0703 C8H11O3+ 1 155.0703 -0.07 157.0856 C8H13O3+ 1 157.0859 -1.85 157.1016 C12H13+ 2 157.1012 2.5 159.0804 C11H11O+ 1 159.0804 -0.01 161.0596 C10H9O2+ 1 161.0597 -0.91 161.0961 C11H13O+ 1 161.0961 0.18 163.0754 C10H11O2+ 1 163.0754 0.09 163.1118 C11H15O+ 1 163.1117 0.3 165.091 C10H13O2+ 1 165.091 -0.22 167.0705 C9H11O3+ 1 167.0703 1.43 167.1068 C10H15O2+ 1 167.1067 0.86 169.0645 C12H9O+ 1 169.0648 -1.55 169.0858 C9H13O3+ 1 169.0859 -0.95 171.0804 C12H11O+ 1 171.0804 -0.01 173.0962 C12H13O+ 1 173.0961 0.4 175.1119 C12H15O+ 1 175.1117 0.62 177.0911 C11H13O2+ 1 177.091 0.7 179.1065 C11H15O2+ 1 179.1067 -0.59 183.0805 C13H11O+ 1 183.0804 0.37 183.1169 C14H15+ 1 183.1168 0.24 185.0961 C13H13O+ 1 185.0961 0.32 187.0754 C12H11O2+ 1 187.0754 0.29 187.1118 C13H15O+ 1 187.1117 0.26 189.0908 C12H13O2+ 1 189.091 -1.09 191.1068 C12H15O2+ 1 191.1067 0.81 195.1017 C11H15O3+ 1 195.1016 0.46 197.0963 C14H13O+ 2 197.0961 1.01 199.0754 C13H11O2+ 1 199.0754 0.17 199.1118 C14H15O+ 1 199.1117 0.39 201.0908 C13H13O2+ 1 201.091 -0.78 201.1273 C14H17O+ 1 201.1274 -0.7 203.1067 C13H15O2+ 1 203.1067 0.17 209.0963 C15H13O+ 2 209.0961 1.05 209.1173 C12H17O3+ 1 209.1172 0.33 211.1119 C15H15O+ 2 211.1117 0.61 213.091 C14H13O2+ 1 213.091 -0.22 213.1275 C15H17O+ 2 213.1274 0.6 215.1072 C14H15O2+ 2 215.1067 2.48 215.1429 C15H19O+ 1 215.143 -0.8 219.1015 C13H15O3+ 1 219.1016 -0.41 221.0961 C16H13O+ 1 221.0961 -0.1 221.1329 C17H17+ 2 221.1325 1.91 222.1036 C16H14O+ 1 222.1039 -1.47 223.1119 C16H15O+ 2 223.1117 0.67 224.1194 C16H16O+ 1 224.1196 -0.88 225.091 C15H13O2+ 1 225.091 -0.2 225.1276 C16H17O+ 2 225.1274 0.97 227.1064 C15H15O2+ 1 227.1067 -1.08 227.1432 C16H19O+ 2 227.143 0.61 229.1226 C15H17O2+ 2 229.1223 1.24 235.1118 C17H15O+ 2 235.1117 0.29 237.1275 C17H17O+ 2 237.1274 0.37 239.1069 C16H15O2+ 2 239.1067 1.02 239.1431 C17H19O+ 2 239.143 0.37 241.1225 C16H17O2+ 2 241.1223 0.68 241.1582 C17H21O+ 1 241.1587 -2 247.1116 C18H15O+ 2 247.1117 -0.37 249.1279 C18H17O+ 2 249.1274 1.88 251.1069 C17H15O2+ 2 251.1067 0.89 251.1432 C18H19O+ 2 251.143 0.51 253.1224 C17H17O2+ 2 253.1223 0.45 253.1588 C18H21O+ 2 253.1587 0.35 255.1381 C17H19O2+ 2 255.138 0.41 257.1337 C20H17+ 2 257.1325 4.76 261.1274 C19H17O+ 2 261.1274 -0.12 263.143 C19H19O+ 2 263.143 -0.2 263.1799 C20H23+ 2 263.1794 1.76 265.1226 C18H17O2+ 2 265.1223 1.26 265.1587 C19H21O+ 2 265.1587 -0.16 267.1381 C18H19O2+ 2 267.138 0.73 267.1746 C19H23O+ 2 267.1743 0.89 273.128 C20H17O+ 2 273.1274 2.12 273.1639 C21H21+ 2 273.1638 0.38 275.1432 C20H19O+ 2 275.143 0.68 276.1513 C20H20O+ 2 276.1509 1.42 277.1237 C16H18FO3+ 1 277.1234 1.01 277.1588 C20H21O+ 2 277.1587 0.5 278.1658 C20H22O+ 1 278.1665 -2.72 279.1385 C19H19O2+ 2 279.138 1.98 279.1745 C20H23O+ 2 279.1743 0.64 281.1559 C16H22FO3+ 1 281.1547 4.09 281.1901 C20H25O+ 2 281.19 0.42 289.159 C21H21O+ 2 289.1587 1.17 291.1744 C21H23O+ 2 291.1743 0.37 293.1541 C20H21O2+ 2 293.1536 1.55 295.1335 C16H20FO4+ 2 295.134 -1.84 295.1695 C20H23O2+ 2 295.1693 0.76 297.1485 C19H21O3+ 2 297.1485 -0.1 297.1848 C20H25O2+ 2 297.1849 -0.36 301.1588 C22H21O+ 2 301.1587 0.49 307.1694 C21H23O2+ 2 307.1693 0.4 309.1851 C21H25O2+ 2 309.1849 0.63 311.1647 C20H23O3+ 2 311.1642 1.57 311.1811 C21H24FO+ 1 311.1806 1.7 315.1754 C23H23O+ 2 315.1743 3.26 319.1695 C22H23O2+ 2 319.1693 0.83 321.1647 C22H22FO+ 1 321.1649 -0.68 325.18 C21H25O3+ 2 325.1798 0.46 327.1956 C21H27O3+ 2 327.1955 0.49 337.18 C22H25O3+ 2 337.1798 0.59 339.176 C22H24FO2+ 1 339.1755 1.61 351.1958 C23H27O3+ 2 351.1955 0.94 353.1752 C22H25O4+ 2 353.1747 1.43 355.1907 C22H27O4+ 2 355.1904 0.74 357.1862 C22H26FO3+ 1 357.186 0.42 373.2012 C22H29O5+ 2 373.201 0.56 379.1907 C24H27O4+ 2 379.1904 0.75 397.2014 C24H29O5+ 2 397.201 1.03 435.2181 C24H32FO6+ 1 435.2177 0.77 PK$NUM_PEAK: 150 PK$PEAK: m/z int. rel.int. 61.0284 236282.2 9 69.0696 26571.9 1 85.0645 31514.5 1 93.0699 29063.6 1 95.0491 52775.1 2 95.0856 186868.6 7 97.0648 198595.3 7 99.0805 33481.9 1 101.0234 943148.8 37 103.0387 25209.6 1 107.0855 601649.9 24 109.0648 183644.2 7 109.1013 209629.5 8 111.0804 104151.7 4 113.0596 64157.3 2 115.0754 264280.9 10 117.0543 40152.2 1 119.0854 141964.5 5 121.0645 186969.7 7 121.1012 284676.6 11 123.0804 190961.1 7 123.1169 315001 12 125.0597 41677 1 125.096 94774.5 3 131.0855 46939.6 1 133.1013 392597.2 15 135.0804 741644.1 29 137.0599 28644.4 1 137.0962 340847 13 139.0754 40588.4 1 141.0541 29611.3 1 145.1013 41894.9 1 147.0805 3993179.5 159 149.0962 1541504.6 61 151.0753 158701.9 6 151.1118 888469.2 35 153.0911 488066.5 19 155.0703 37359.2 1 157.0856 39255.3 1 157.1016 27097.2 1 159.0804 564388.1 22 161.0596 301005.5 12 161.0961 1723614 68 163.0754 258123.2 10 163.1118 488902.3 19 165.091 29684.5 1 167.0705 197329.7 7 167.1068 313257.5 12 169.0645 188729.4 7 169.0858 56102.1 2 171.0804 961229.9 38 173.0962 1107458 44 175.1119 107805.3 4 177.0911 1337556 53 179.1065 132445 5 183.0805 324229.5 12 183.1169 43032.5 1 185.0961 1573366.4 62 187.0754 1075987.8 42 187.1118 286513.5 11 189.0908 231118 9 191.1068 156695.6 6 195.1017 1089600.1 43 197.0963 238894.6 9 199.0754 35774.3 1 199.1118 418713.2 16 201.0908 131568.1 5 201.1273 219494.6 8 203.1067 362086.2 14 209.0963 166821 6 209.1173 214713.9 8 211.1119 1103040.2 44 213.091 148620.5 5 213.1275 794970.4 31 215.1072 228375.3 9 215.1429 118142 4 219.1015 60357.5 2 221.0961 349932.6 13 221.1329 26127.2 1 222.1036 32122.4 1 223.1119 696742.8 27 224.1194 46257.4 1 225.091 113303.4 4 225.1276 950581.4 37 227.1064 220434.7 8 227.1432 3395920.2 135 229.1226 38439 1 235.1118 849890.1 33 237.1275 5795245.5 231 239.1069 364445.8 14 239.1431 673307.6 26 241.1225 663219.9 26 241.1582 45996.7 1 247.1116 28263.5 1 249.1279 442905.7 17 251.1069 173676.5 6 251.1432 1055285.6 42 253.1224 1146357.1 45 253.1588 686816.1 27 255.1381 730226.5 29 257.1337 113981.9 4 261.1274 576108.9 23 263.143 672996.1 26 263.1799 41915.8 1 265.1226 56542.6 2 265.1587 572973.6 22 267.1381 1037697 41 267.1746 835698.8 33 273.128 46570.5 1 273.1639 56372.3 2 275.1432 1296910.5 51 276.1513 50852.7 2 277.1237 242517.1 9 277.1588 2230611.5 89 278.1658 33880.1 1 279.1385 473718.3 18 279.1745 2548327.2 101 281.1559 206651.2 8 281.1901 2814142.8 112 289.159 317087.4 12 291.1744 6950376.5 277 293.1541 615991.8 24 295.1335 701278.9 28 295.1695 1480156.1 59 297.1485 32197.4 1 297.1848 601255.6 24 301.1588 3690455.2 147 307.1694 892019.4 35 309.1851 20168572 805 311.1647 100680.7 4 311.1811 127417 5 315.1754 33319.9 1 319.1695 15259745 609 321.1647 102411.8 4 325.18 1134502.6 45 327.1956 6591443 263 337.18 19192180 766 339.176 537422.7 21 351.1958 1010344.2 40 353.1752 114456.2 4 355.1907 13461250 537 357.1862 406276.3 16 361.18 1027271.75 41 369.2061 437476 17 373.2012 1645964.8 65 379.1907 4713763 188 397.2014 25005250 999 399.1972 294048.5 11 415.2119 10856985 433 435.2181 3532945.8 141 //