MassBank Record: EA261203



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261203
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-002r-0594000000-bf4495b7906d53ad019d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0857 C7H11+ 1 95.0855 1.82 97.0648 C6H9O+ 1 97.0648 -0.43 107.0856 C8H11+ 1 107.0855 0.68 109.0645 C7H9O+ 1 109.0648 -2.95 119.0854 C9H11+ 1 119.0855 -0.9 121.0647 C8H9O+ 1 121.0648 -1.17 121.1013 C9H13+ 1 121.1012 1.43 123.0804 C8H11O+ 1 123.0804 -0.66 125.0594 C7H9O2+ 1 125.0597 -2.37 131.0856 C10H11+ 1 131.0855 0.18 133.1016 C10H13+ 1 133.1012 3.25 135.0802 C9H11O+ 1 135.0804 -1.79 137.0962 C9H13O+ 1 137.0961 0.57 147.0804 C10H11O+ 1 147.0804 -0.21 149.096 C10H13O+ 1 149.0961 -0.41 153.0906 C9H13O2+ 1 153.091 -2.65 159.0801 C11H11O+ 1 159.0804 -2.15 161.0959 C11H13O+ 1 161.0961 -1.19 167.1067 C10H15O2+ 1 167.1067 0.32 171.0804 C12H11O+ 1 171.0804 -0.13 173.0961 C12H13O+ 1 173.0961 -0.07 177.0908 C11H13O2+ 1 177.091 -1.39 185.0962 C13H13O+ 1 185.0961 0.48 187.0745 C12H11O2+ 1 187.0754 -4.79 187.1117 C13H15O+ 1 187.1117 -0.01 197.0954 C14H13O+ 1 197.0961 -3.56 199.1125 C14H15O+ 2 199.1117 3.86 209.0965 C15H13O+ 2 209.0961 1.95 211.1122 C15H15O+ 2 211.1117 2.08 213.127 C15H17O+ 1 213.1274 -1.74 215.107 C14H15O2+ 2 215.1067 1.55 223.1122 C16H15O+ 2 223.1117 2.05 225.1271 C16H17O+ 1 225.1274 -1.3 227.1427 C16H19O+ 1 227.143 -1.46 235.1112 C17H15O+ 1 235.1117 -2.35 237.1274 C17H17O+ 2 237.1274 -0.13 239.1065 C16H15O2+ 1 239.1067 -0.61 239.1429 C17H19O+ 1 239.143 -0.55 241.1214 C16H17O2+ 1 241.1223 -3.72 249.1277 C18H17O+ 2 249.1274 1.44 251.1428 C18H19O+ 1 251.143 -0.96 253.1225 C17H17O2+ 2 253.1223 0.81 253.1582 C18H21O+ 1 253.1587 -1.9 255.137 C17H19O2+ 1 255.138 -3.75 261.1251 C11H18FN2O4+ 1 261.1245 2.18 263.1438 C19H19O+ 2 263.143 3.07 265.1582 C19H21O+ 1 265.1587 -1.85 267.1375 C18H19O2+ 1 267.138 -1.9 267.175 C19H23O+ 2 267.1743 2.54 275.1427 C20H19O+ 1 275.143 -1.1 277.1586 C20H21O+ 2 277.1587 -0.44 278.1666 C20H22O+ 2 278.1665 0.37 279.1743 C20H23O+ 2 279.1743 -0.29 281.1535 C19H21O2+ 2 281.1536 -0.38 281.1893 C20H25O+ 1 281.19 -2.42 286.1348 C21H18O+ 1 286.1352 -1.6 289.1599 C21H21O+ 2 289.1587 4.01 291.1748 C21H23O+ 2 291.1743 1.61 295.1696 C20H23O2+ 2 295.1693 1.06 297.185 C20H25O2+ 2 297.1849 0.38 301.1589 C22H21O+ 2 301.1587 0.79 307.1685 C21H23O2+ 1 307.1693 -2.43 309.1843 C21H25O2+ 1 309.1849 -1.8 325.1791 C21H25O3+ 1 325.1798 -2.13 327.194 C21H27O3+ 1 327.1955 -4.56 337.1801 C22H25O3+ 2 337.1798 0.71 355.1903 C22H27O4+ 2 355.1904 -0.16 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 95.0857 7778.6 91 97.0648 4116.2 48 107.0856 13300.2 157 109.0645 2358.3 27 119.0854 6558.6 77 121.0647 10985.9 129 121.1013 8033.1 94 123.0804 4504.2 53 125.0594 7216.6 85 131.0856 3154.7 37 133.1016 3511.9 41 135.0802 14061.3 166 137.0962 8459.1 99 147.0804 60629.4 716 149.096 19832.6 234 153.0906 11044.3 130 159.0801 11427.6 135 161.0959 14104.1 166 167.1067 5605.3 66 171.0804 28126.7 332 173.0961 26932.2 318 177.0908 13090.4 154 185.0962 21054.6 248 187.0745 10025.6 118 187.1117 8658.9 102 197.0954 6428.6 75 199.1125 4523.6 53 209.0965 4757.7 56 211.1122 15986.6 188 213.127 12903.6 152 215.107 4377.4 51 223.1122 13036.1 154 225.1271 13085.5 154 227.1427 8428.8 99 235.1112 12701 150 237.1274 84506.9 999 239.1065 4089.6 48 239.1429 31945.7 377 241.1214 12205.1 144 249.1277 7081.4 83 251.1428 6796.3 80 253.1225 15895.8 187 253.1582 4952.8 58 255.137 16563.8 195 261.1251 5385.4 63 263.1438 14356.7 169 265.1582 5980.1 70 267.1375 15696.2 185 267.175 6445.7 76 275.1427 12919.8 152 277.1586 36641.3 433 278.1666 8984.2 106 279.1743 63175.1 746 281.1535 4622.3 54 281.1893 3331.2 39 286.1348 3596.5 42 289.1599 12755.3 150 291.1748 41435.3 489 295.1696 18334.6 216 297.185 10468.9 123 301.1589 18786.6 222 307.1685 19181.5 226 309.1843 25814.3 305 319.1698 44001.28536 520 325.1791 8049.7 95 327.194 6278 74 337.1801 57843.5 683 355.1903 66710.8 788 //