MassBank Record: EQ326407



 Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326407
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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 10.2 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$SPLASH: splash10-00mo-3920000000-d78ceed78c3cc9e7f3a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.023 C4H3+ 1 51.0229 0.66 53.0022 C3HO+ 1 53.0022 0.73 53.0386 C4H5+ 1 53.0386 0.82 55.0179 C3H3O+ 1 55.0178 0.71 55.0543 C4H7+ 1 55.0542 0.79 57.0335 C3H5O+ 1 57.0335 -0.2 61.0284 C2H5O2+ 1 61.0284 0.72 62.0149 C5H2+ 1 62.0151 -3.25 63.0229 C5H3+ 1 63.0229 -0.42 65.0386 C5H5+ 1 65.0386 0.36 66.0464 C5H6+ 1 66.0464 0.43 67.0542 C5H7+ 1 67.0542 0.35 69.0335 C4H5O+ 1 69.0335 -0.02 69.0699 C5H9+ 1 69.0699 -0.24 71.0128 C3H3O2+ 1 71.0128 0.62 71.049 C4H7O+ 1 71.0491 -1.28 75.0229 C6H3+ 1 75.0229 -0.62 77.0386 C6H5+ 1 77.0386 -0.35 78.0464 C6H6+ 1 78.0464 0.11 79.0542 C6H7+ 1 79.0542 0.04 80.062 C6H8+ 1 80.0621 -0.15 81.0335 C5H5O+ 1 81.0335 0.6 81.0699 C6H9+ 1 81.0699 0.41 83.0292 C5H4F+ 1 83.0292 1.03 83.0493 C5H7O+ 1 83.0491 1.55 89.0386 C7H5+ 1 89.0386 0.26 90.0464 C7H6+ 1 90.0464 0.09 91.0543 C7H7+ 1 91.0542 0.7 92.0622 C7H8+ 1 92.0621 1.29 93.0699 C7H9+ 1 93.0699 0.47 94.0415 C6H6O+ 1 94.0413 1.74 95.0492 C6H7O+ 1 95.0491 0.62 102.0464 C8H6+ 1 102.0464 0.47 103.0543 C8H7+ 1 103.0542 0.42 104.0621 C8H8+ 1 104.0621 0.27 105.0448 C6H5N2+ 1 105.0447 0.62 105.07 C8H9+ 1 105.0699 0.7 107.0492 C7H7O+ 1 107.0491 0.64 107.0856 C8H11+ 1 107.0855 0.68 108.0569 C7H8O+ 1 108.057 -0.24 109.045 C7H6F+ 1 109.0448 1.42 109.065 C7H9O+ 1 109.0648 2.28 115.0543 C9H7+ 1 115.0542 0.72 116.0621 C9H8+ 1 116.0621 0.42 117.0699 C9H9+ 1 117.0699 0.54 119.0491 C8H7O+ 1 119.0491 -0.01 119.0607 C7H7N2+ 1 119.0604 2.4 119.0857 C9H11+ 1 119.0855 1.45 120.0571 C8H8O+ 1 120.057 1.03 121.0649 C8H9O+ 1 121.0648 0.48 125.0395 C7H6FO+ 1 125.0397 -1.99 126.0465 C10H6+ 1 126.0464 0.7 127.0543 C10H7+ 1 127.0542 0.66 128.0621 C10H8+ 1 128.0621 0.38 129.0699 C10H9+ 1 129.0699 0.18 130.0779 C10H10+ 1 130.0777 1.14 131.0492 C9H7O+ 1 131.0491 0.75 131.0857 C10H11+ 1 131.0855 1.09 132.057 C9H8O+ 1 132.057 0.33 133.045 C9H6F+ 1 133.0448 1.39 133.0648 C9H9O+ 1 133.0648 0.37 134.0729 C9H10O+ 1 134.0726 1.97 135.0805 C9H11O+ 1 135.0804 0.58 139.0542 C11H7+ 1 139.0542 0.1 140.0622 C11H8+ 1 140.0621 1.06 141.0699 C11H9+ 1 141.0699 0.31 142.0779 C11H10+ 1 142.0777 1.4 143.0857 C11H11+ 1 143.0855 0.93 144.0571 C10H8O+ 1 144.057 0.79 145.0649 C10H9O+ 1 145.0648 0.89 146.0526 C10H7F+ 1 146.0526 -0.07 146.0727 C10H10O+ 1 146.0726 0.71 147.0804 C10H11O+ 1 147.0804 -0.28 151.0545 C12H7+ 1 151.0542 1.48 152.0622 C12H8+ 1 152.0621 0.65 153.0699 C12H9+ 1 153.0699 0.41 154.0778 C12H10+ 1 154.0777 0.31 155.0494 C11H7O+ 1 155.0491 1.67 155.0604 C10H7N2+ 1 155.0604 0.16 155.0855 C12H11+ 1 155.0855 0.02 157.0649 C11H9O+ 1 157.0648 0.76 158.0726 C11H10O+ 1 158.0726 -0.23 159.0609 C11H8F+ 1 159.0605 2.67 159.0805 C11H11O+ 1 159.0804 0.31 163.0541 C13H7+ 1 163.0542 -0.9 164.0621 C13H8+ 1 164.0621 0.11 165.07 C13H9+ 1 165.0699 0.69 166.0778 C13H10+ 1 166.0777 0.71 167.0856 C13H11+ 1 167.0855 0.56 168.0571 C12H8O+ 1 168.057 0.68 169.0648 C12H9O+ 1 169.0648 0.29 170.0728 C12H10O+ 1 170.0726 0.84 171.0807 C12H11O+ 1 171.0804 1.51 176.0621 C14H8+ 1 176.0621 0.5 177.0699 C14H9+ 1 177.0699 0.36 178.0778 C14H10+ 1 178.0777 0.44 179.0608 C12H7N2+ 2 179.0604 2.1 179.0856 C14H11+ 1 179.0855 0.63 180.0933 C14H12+ 1 180.0934 -0.51 181.0648 C13H9O+ 1 181.0648 0.21 182.0728 C13H10O+ 1 182.0726 1.17 183.0607 C13H8F+ 1 183.0605 1.07 183.0805 C13H11O+ 1 183.0804 0.37 185.0963 C13H13O+ 1 185.0961 1.07 188.0622 C15H8+ 1 188.0621 0.95 189.07 C15H9+ 1 189.0699 0.49 190.0777 C15H10+ 1 190.0777 0.2 191.0856 C15H11+ 1 191.0855 0.23 192.0571 C14H8O+ 1 192.057 0.9 192.0934 C15H12+ 1 192.0934 0.15 193.0644 C14H9O+ 1 193.0648 -1.77 193.1011 C15H13+ 1 193.1012 -0.55 194.0727 C14H10O+ 1 194.0726 0.53 195.0806 C14H11O+ 2 195.0804 0.86 196.0884 C14H12O+ 2 196.0883 0.83 197.0961 C14H13O+ 1 197.0961 0.3 200.0618 C16H8+ 1 200.0621 -1.06 201.0699 C16H9+ 1 201.0699 0.02 202.0778 C16H10+ 1 202.0777 0.49 203.0857 C16H11+ 2 203.0855 0.66 204.0936 C16H12+ 2 204.0934 1.41 205.065 C15H9O+ 2 205.0648 0.87 205.1014 C16H13+ 2 205.1012 1.28 206.0726 C15H10O+ 1 206.0726 0.07 207.0807 C15H11O+ 2 207.0804 1.06 208.0885 C15H12O+ 2 208.0883 0.93 209.0961 C15H13O+ 1 209.0961 -0.05 213.0699 C17H9+ 1 213.0699 0.02 214.0778 C17H10+ 1 214.0777 0.32 215.0857 C17H11+ 2 215.0855 0.71 216.0936 C17H12+ 2 216.0934 1.29 217.1015 C17H13+ 2 217.1012 1.67 218.0729 C16H10O+ 2 218.0726 1.16 218.1086 C17H14+ 1 218.109 -1.98 219.0806 C16H11O+ 2 219.0804 0.77 220.0886 C16H12O+ 2 220.0883 1.52 221.0964 C16H13O+ 2 221.0961 1.21 223.1117 C16H15O+ 1 223.1117 -0.01 226.0778 C18H10+ 2 226.0777 0.43 227.0857 C18H11+ 2 227.0855 0.89 228.0934 C18H12+ 2 228.0934 0.3 229.1015 C18H13+ 2 229.1012 1.28 231.0806 C17H11O+ 2 231.0804 0.82 232.0882 C17H12O+ 1 232.0883 -0.37 233.0965 C17H13O+ 2 233.0961 1.75 235.1117 C17H15O+ 1 235.1117 -0.18 239.0853 C19H11+ 1 239.0855 -1.03 240.0935 C19H12+ 2 240.0934 0.78 241.1015 C19H13+ 2 241.1012 1.26 242.0731 C18H10O+ 2 242.0726 2.04 242.1088 C19H14+ 1 242.109 -0.83 243.0803 C18H11O+ 1 243.0804 -0.5 243.1171 C19H15+ 2 243.1168 1.21 244.0884 C18H12O+ 2 244.0883 0.67 245.096 C18H13O+ 2 245.0961 -0.17 246.1042 C18H14O+ 2 246.1039 0.99 247.1119 C18H15O+ 2 247.1117 0.44 250.0777 C20H10+ 2 250.0777 0.11 252.093 C20H12+ 1 252.0934 -1.51 255.0804 C19H11O+ 2 255.0804 -0.16 256.0882 C19H12O+ 2 256.0883 -0.14 258.1049 C19H14O+ 2 258.1039 3.93 259.1121 C19H15O+ 2 259.1117 1.27 269.0962 C20H13O+ 2 269.0961 0.48 PK$NUM_PEAK: 165 PK$PEAK: m/z int. rel.int. 50.0151 354030.6 27 51.023 634880.1 50 53.0022 198080.9 15 53.0386 1782631.2 140 55.0179 598949.1 47 55.0543 627725.2 49 57.0335 122251.9 9 61.0284 110834.2 8 62.0149 27649.4 2 63.0229 120091.9 9 65.0386 2720899.5 215 66.0464 37833 2 67.0542 927763.2 73 69.0335 252329.3 19 69.0699 54731.7 4 71.0128 133721.5 10 71.049 30488 2 75.0229 57567.7 4 77.0386 1620096 128 78.0464 705527.7 55 79.0542 2671098 211 80.062 96333.2 7 81.0335 207969.4 16 81.0699 358762.3 28 83.0292 45034.6 3 83.0493 29353.1 2 89.0386 217997.2 17 90.0464 29972.3 2 91.0543 12637576 999 92.0622 155881.2 12 93.0699 632222.1 49 94.0415 151680.8 11 95.0492 5138059 406 102.0464 367538 29 103.0543 2101874 166 104.0621 637984.2 50 105.0448 2443240 193 105.07 1921417.9 151 107.0492 1008399.3 79 107.0856 114879.6 9 108.0569 45991.3 3 109.045 162979.7 12 109.065 178533.5 14 115.0543 7995436.5 632 116.0621 1452326.2 114 117.0699 1255777.1 99 119.0491 48204.1 3 119.0607 95530.3 7 119.0857 498516.9 39 120.0571 39485.4 3 121.0649 992734.4 78 125.0395 33118.4 2 126.0465 195487.6 15 127.0543 560393.8 44 128.0621 7414156.5 586 129.0699 2017783.8 159 130.0779 275833.9 21 131.0492 2283534.5 180 131.0857 131445.1 10 132.057 1221143.1 96 133.045 112837.5 8 133.0648 50656.3 4 134.0729 23013.1 1 135.0805 24326.2 1 139.0542 359319.4 28 140.0622 225617.4 17 141.0699 2739111.5 216 142.0779 558826.1 44 143.0857 210070.3 16 144.0571 704251.1 55 145.0649 1212123.1 95 146.0526 123840.6 9 146.0727 181024.9 14 147.0804 112439.9 8 151.0545 94869.8 7 152.0622 3027554.8 239 153.0699 1927674 152 154.0778 335073.1 26 155.0494 354192 27 155.0604 1217493.5 96 155.0855 412062.1 32 157.0649 744064 58 158.0726 238566.5 18 159.0609 48121.7 3 159.0805 111129.6 8 163.0541 47885 3 164.0621 150222.9 11 165.07 5344324 422 166.0778 757065.4 59 167.0856 542380.9 42 168.0571 468877.7 37 169.0648 801685.8 63 170.0728 144372.6 11 171.0807 179032 14 176.0621 604407.9 47 177.0699 750386.4 59 178.0778 5768424.5 455 179.0608 137406.9 10 179.0856 2366083 187 180.0933 57336.1 4 181.0648 1781143.1 140 182.0728 473883.3 37 183.0607 49349 3 183.0805 105506.8 8 185.0963 30266.1 2 188.0622 27168.9 2 189.07 3853093.2 304 190.0777 1293572.4 102 191.0856 1390657.1 109 192.0571 38688.8 3 192.0934 358581.1 28 193.0644 59427.7 4 193.1011 274015.9 21 194.0727 644872.4 50 195.0806 673814.1 53 196.0884 101314.5 8 197.0961 95905.2 7 200.0618 49527.4 3 201.0699 134723.2 10 202.0778 3149419.8 248 203.0857 1529958.5 120 204.0936 251789.1 19 205.065 692306.9 54 205.1014 341406.8 26 206.0726 245007.6 19 207.0807 669549.5 52 208.0885 236820.1 18 209.0961 146748.2 11 213.0699 234427.3 18 214.0778 120417.3 9 215.0857 1817451.5 143 216.0936 287828.8 22 217.1015 274067.5 21 218.0729 613578.9 48 218.1086 54749.9 4 219.0806 643027.5 50 220.0886 93203.5 7 221.0964 386906.9 30 223.1117 40723.2 3 226.0778 593079.3 46 227.0857 557198.6 44 228.0934 909102.1 71 229.1015 455112.9 35 231.0806 959510.5 75 232.0882 272450.7 21 233.0965 242500 19 235.1117 33395.1 2 239.0853 253068.9 20 240.0935 25221.4 1 241.1015 198637.7 15 242.0731 50006.3 3 242.1088 104623.7 8 243.0803 55278.2 4 243.1171 32130 2 244.0884 104085.9 8 245.096 289901.2 22 246.1042 40009.6 3 247.1119 110885.4 8 250.0777 37765.4 2 252.093 169861.1 13 255.0804 156287.9 12 256.0882 36103.4 2 258.1049 35629.7 2 259.1121 32934.5 2 269.0962 32388.5 2 //