MassBank Record: EA261212



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261212
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-05fs-1930000000-9e4283fb9c2780729f55 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 0.65 79.0541 C6H7+ 1 79.0542 -1.1 81.0697 C6H9+ 1 81.0699 -2.06 91.0542 C7H7+ 1 91.0542 -0.62 93.0698 C7H9+ 1 93.0699 -1.15 95.0489 C6H7O+ 1 95.0491 -2.43 95.0854 C7H11+ 1 95.0855 -0.81 103.0542 C8H7+ 1 103.0542 0.23 105.0699 C8H9+ 1 105.0699 0.22 107.0491 C7H7O+ 1 107.0491 -0.57 107.0855 C8H11+ 1 107.0855 -0.44 115.0538 C9H7+ 1 115.0542 -3.27 117.0696 C9H9+ 1 117.0699 -1.94 119.0855 C9H11+ 1 119.0855 -0.22 121.0648 C8H9O+ 1 121.0648 -0.01 128.0619 C10H8+ 1 128.0621 -1.11 129.0698 C10H9+ 1 129.0699 -0.75 131.0492 C9H7O+ 1 131.0491 0.68 131.0852 C10H11+ 1 131.0855 -2.72 132.057 C9H8O+ 1 132.057 0.1 133.0643 C9H9O+ 1 133.0648 -3.47 133.1008 C10H13+ 1 133.1012 -3.21 135.0804 C9H11O+ 1 135.0804 -0.45 141.0697 C11H9+ 1 141.0699 -0.9 142.0781 C11H10+ 1 142.0777 2.94 143.0855 C11H11+ 1 143.0855 -0.54 144.0571 C10H8O+ 1 144.057 1 145.0646 C10H9O+ 1 145.0648 -1.11 145.1005 C11H13+ 1 145.1012 -4.39 146.0729 C10H10O+ 1 146.0726 1.67 147.0804 C10H11O+ 1 147.0804 -0.42 155.0853 C12H11+ 1 155.0855 -1.59 157.1019 C12H13+ 2 157.1012 4.48 158.0726 C11H10O+ 1 158.0726 -0.36 159.0803 C11H11O+ 1 159.0804 -0.64 161.0958 C11H13O+ 1 161.0961 -2.06 165.0699 C13H9+ 1 165.0699 0.32 171.0803 C12H11O+ 1 171.0804 -0.77 178.0779 C14H10+ 1 178.0777 1.23 179.0854 C14H11+ 1 179.0855 -0.88 180.0936 C11H13FO+ 2 180.0945 -4.69 181.0647 C13H9O+ 1 181.0648 -0.45 181.1014 C14H13+ 1 181.1012 1.29 182.0721 C13H10O+ 1 182.0726 -2.95 183.0805 C13H11O+ 1 183.0804 0.1 185.0958 C13H13O+ 1 185.0961 -1.47 189.0703 C15H9+ 2 189.0699 2.19 190.0779 C15H10+ 2 190.0777 1.1 191.0851 C15H11+ 1 191.0855 -2.08 192.0935 C15H12+ 1 192.0934 0.72 193.101 C15H13+ 1 193.1012 -0.66 194.1088 C15H14+ 1 194.109 -0.83 195.0805 C14H11O+ 1 195.0804 0.2 196.0883 C14H12O+ 1 196.0883 0.32 197.0961 C14H13O+ 1 197.0961 -0.06 202.0772 C16H10+ 1 202.0777 -2.33 203.0854 C16H11+ 1 203.0855 -0.82 204.093 C16H12+ 1 204.0934 -1.82 206.1091 C16H14+ 1 206.109 0.52 207.0805 C15H11O+ 1 207.0804 0.38 207.1162 C16H15+ 1 207.1168 -3.22 208.0879 C15H12O+ 1 208.0883 -1.62 209.0959 C15H13O+ 1 209.0961 -0.87 210.1036 C15H14O+ 1 210.1039 -1.32 211.112 C15H15O+ 2 211.1117 1.08 219.0806 C16H11O+ 2 219.0804 0.82 219.116 C17H15+ 1 219.1168 -3.96 221.0958 C16H13O+ 1 221.0961 -1.54 221.1328 C17H17+ 2 221.1325 1.33 222.1037 C16H14O+ 1 222.1039 -1.06 223.1117 C16H15O+ 1 223.1117 -0.05 233.0961 C17H13O+ 2 233.0961 -0.05 235.1119 C17H15O+ 2 235.1117 0.84 237.1263 C17H17O+ 1 237.1274 -4.69 246.1039 C18H14O+ 2 246.1039 0.1 247.1122 C18H15O+ 2 247.1117 2.02 248.1189 C18H16O+ 1 248.1196 -2.77 249.1276 C18H17O+ 2 249.1274 0.84 261.1272 C19H17O+ 1 261.1274 -0.81 263.1426 C19H19O+ 1 263.143 -1.6 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 67.0543 3192.3 109 79.0541 4065.8 139 81.0697 2274.1 78 91.0542 12040.8 414 93.0698 6015.3 206 95.0489 2506.2 86 95.0854 4933.8 169 103.0542 1984.9 68 105.0699 15768.8 542 107.0491 2488.4 85 107.0855 10769.7 370 115.0538 2416.5 83 117.0696 5524 190 119.0855 17526 602 121.0648 29037.8 999 128.0619 10117.8 348 129.0698 6334.5 217 131.0492 2071.8 71 131.0852 7263.1 249 132.057 5291.6 182 133.0643 2001.7 68 133.1008 2576.7 88 135.0804 5910.7 203 141.0697 6651.7 228 142.0781 2634.3 90 143.0855 10833.3 372 144.0571 3063.6 105 145.0646 9685.9 333 145.1005 2085.7 71 146.0729 3624.3 124 147.0804 28117.8 967 155.0853 3275.9 112 157.1019 2567.8 88 158.0726 2880 99 159.0803 12335.1 424 161.0958 4050.6 139 165.0699 3523.8 121 171.0803 12780.1 439 178.0779 3333.8 114 179.0854 7401 254 180.0936 1836.6 63 181.0647 3937.8 135 181.1014 2491.5 85 182.0721 3810.9 131 183.0805 2203.4 75 185.0958 5270.1 181 189.0703 1695.6 58 190.0779 1951.8 67 191.0851 3453.5 118 192.0935 4230.1 145 193.101 6121.3 210 194.1088 3733.5 128 195.0805 3501.8 120 196.0883 5210.8 179 197.0961 6406.2 220 202.0772 1774.2 61 203.0854 4313.8 148 204.093 3261.9 112 206.1091 2508.7 86 207.0805 5987 205 207.1162 1935.8 66 208.0879 7987.7 274 209.0959 8668 298 210.1036 3780.4 130 211.112 2676.5 92 219.0806 2582 88 219.116 2444.8 84 221.0958 6893.5 237 221.1328 1909.6 65 222.1037 11189.7 384 223.1117 4107.7 141 233.0961 3544.5 121 235.1119 3495.3 120 237.1263 2268.7 78 246.1039 2534.4 87 247.1122 2105.8 72 248.1189 4316.5 148 249.1276 3625.4 124 261.1272 3642.1 125 263.1426 3296.7 113 //