MassBank Record: EA261213



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261213
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: 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) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2612

CH$NAME: Dexamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H29FO5 CH$EXACT_MASS: 392.1999 CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: CHEBI 41879 CH$LINK: KEGG D00292 CH$LINK: PUBCHEM CID:5743 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N CH$LINK: CHEMSPIDER 5541
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 393.2068 MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-05dm-1920000000-0f41e220b5d3d1abe699 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0541 C5H7+ 1 67.0542 -2.04 77.0385 C6H5+ 1 77.0386 -0.99 79.0542 C6H7+ 1 79.0542 -0.97 91.0542 C7H7+ 1 91.0542 -0.62 93.0699 C7H9+ 1 93.0699 -0.07 95.0855 C7H11+ 1 95.0855 -0.07 103.0541 C8H7+ 1 103.0542 -1.23 105.0698 C8H9+ 1 105.0699 -0.63 107.0489 C7H7O+ 1 107.0491 -2.07 107.0854 C8H11+ 1 107.0855 -1.46 115.0539 C9H7+ 1 115.0542 -2.84 117.07 C9H9+ 1 117.0699 0.71 119.0855 C9H11+ 1 119.0855 -0.31 121.0647 C8H9O+ 1 121.0648 -0.67 128.0619 C10H8+ 1 128.0621 -1.18 129.0698 C10H9+ 1 129.0699 -0.44 131.0855 C10H11+ 1 131.0855 -0.43 132.057 C9H8O+ 1 132.057 -0.12 133.065 C9H9O+ 1 133.0648 1.19 135.0801 C9H11O+ 1 135.0804 -2.45 141.0699 C11H9+ 1 141.0699 0.24 142.0777 C11H10+ 1 142.0777 -0.22 143.0854 C11H11+ 1 143.0855 -0.89 144.0569 C10H8O+ 1 144.057 -0.53 145.0648 C10H9O+ 1 145.0648 -0.22 146.0727 C10H10O+ 1 146.0726 0.37 147.0803 C10H11O+ 1 147.0804 -0.83 155.06 C10H7N2+ 1 155.0604 -2.67 155.086 C12H11+ 2 155.0855 3.12 158.0728 C11H10O+ 1 158.0726 1.35 159.0804 C11H11O+ 1 159.0804 -0.2 165.07 C13H9+ 1 165.0699 0.57 166.0778 C13H10+ 1 166.0777 0.65 167.0851 C13H11+ 1 167.0855 -2.37 169.0649 C12H9O+ 1 169.0648 0.76 169.1016 C13H13+ 2 169.1012 2.21 171.0803 C12H11O+ 1 171.0804 -0.59 178.0777 C14H10+ 1 178.0777 -0.23 179.0856 C14H11+ 1 179.0855 0.13 181.0649 C13H9O+ 1 181.0648 0.77 182.0721 C13H10O+ 1 182.0726 -2.62 183.08 C13H11O+ 1 183.0804 -2.25 185.0963 C13H13O+ 1 185.0961 0.96 189.0696 C15H9+ 1 189.0699 -1.3 190.0778 C15H10+ 1 190.0777 0.62 191.0854 C15H11+ 1 191.0855 -0.72 192.0933 C15H12+ 1 192.0934 -0.53 194.0732 C11H11FO2+ 2 194.0738 -2.88 194.1087 C15H14+ 1 194.109 -1.3 195.0801 C14H11O+ 1 195.0804 -1.6 196.0884 C14H12O+ 1 196.0883 0.58 202.0774 C16H10+ 1 202.0777 -1.3 203.0854 C16H11+ 1 203.0855 -0.53 204.0935 C16H12+ 2 204.0934 0.73 207.0805 C15H11O+ 1 207.0804 0.38 208.088 C15H12O+ 1 208.0883 -1.28 209.096 C15H13O+ 1 209.0961 -0.25 215.0849 C17H11+ 1 215.0855 -2.82 221.0958 C16H13O+ 1 221.0961 -1.27 222.1034 C16H14O+ 1 222.1039 -2.55 223.1118 C16H15O+ 2 223.1117 0.31 233.0959 C17H13O+ 1 233.0961 -0.95 235.1114 C17H15O+ 1 235.1117 -1.5 245.0958 C18H13O+ 1 245.0961 -1.35 247.1119 C18H15O+ 2 247.1117 0.8 248.1173 C10H17FN2O4+ 1 248.1167 2.63 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 67.0541 1674 79 77.0385 3373.6 159 79.0542 4936.9 233 91.0542 20501.2 968 93.0699 4507.9 212 95.0855 2006.3 94 103.0541 2291.8 108 105.0698 11753 555 107.0489 2789.4 131 107.0854 3510.8 165 115.0539 4460.1 210 117.07 3229.3 152 119.0855 11666.4 550 121.0647 21154.2 999 128.0619 14872.3 702 129.0698 5306.8 250 131.0855 2332.2 110 132.057 8302.7 392 133.065 1724.3 81 135.0801 1986.4 93 141.0699 4914.8 232 142.0777 5053.6 238 143.0854 6151 290 144.0569 4864.5 229 145.0648 9459.4 446 146.0727 2462.5 116 147.0803 10798.2 509 155.06 3831.6 180 155.086 2529.9 119 158.0728 7326.7 345 159.0804 3625.7 171 165.07 6304.2 297 166.0778 3078.5 145 167.0851 2418.5 114 169.0649 3273.3 154 169.1016 1917.2 90 171.0803 5104 241 178.0777 7285.3 344 179.0856 8865.9 418 181.0649 5087.2 240 182.0721 2555.6 120 183.08 2776.5 131 185.0963 2436.8 115 189.0696 3841.8 181 190.0778 2991.7 141 191.0854 4894.7 231 192.0933 3286.7 155 194.0732 2204.1 104 194.1087 2261.5 106 195.0801 3590.8 169 196.0884 3046.8 143 202.0774 3716.3 175 203.0854 4054.3 191 204.0935 2221.5 104 207.0805 4799 226 208.088 5323.9 251 209.096 6248 295 215.0849 3721 175 221.0958 5591.9 264 222.1034 3127.4 147 223.1118 2463.9 116 233.0959 3240.6 153 235.1114 2117.4 99 245.0958 2039.3 96 247.1119 2619.1 123 248.1173 1965.2 92 //