MassBank Record: EA261209



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261209
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-002r-0593000000-bd52212afb3af2380901 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0854 C7H11+ 1 95.0855 -0.91 97.0648 C6H9O+ 1 97.0648 0.3 107.0855 C8H11+ 1 107.0855 -0.25 109.1015 C8H13+ 1 109.1012 2.69 119.0855 C9H11+ 1 119.0855 -0.31 121.0648 C8H9O+ 1 121.0648 -0.01 121.1011 C9H13+ 1 121.1012 -0.39 123.0806 C8H11O+ 1 123.0804 1.37 125.0599 C7H9O2+ 1 125.0597 1.55 131.0852 C10H11+ 1 131.0855 -2.65 133.1009 C10H13+ 1 133.1012 -1.78 135.0805 C9H11O+ 1 135.0804 0.36 147.0804 C10H11O+ 1 147.0804 -0.49 149.096 C10H13O+ 1 149.0961 -0.28 153.091 C9H13O2+ 1 153.091 -0.3 159.0805 C11H11O+ 1 159.0804 0.37 161.0962 C11H13O+ 1 161.0961 0.98 167.1071 C10H15O2+ 2 167.1067 2.66 171.0804 C12H11O+ 1 171.0804 -0.24 173.0959 C12H13O+ 1 173.0961 -0.87 177.0914 C11H13O2+ 2 177.091 2.06 185.0962 C13H13O+ 1 185.0961 0.59 187.0751 C12H11O2+ 1 187.0754 -1.37 187.112 C13H15O+ 2 187.1117 1.43 197.096 C14H13O+ 1 197.0961 -0.31 199.1127 C14H15O+ 2 199.1117 4.61 209.0966 C15H13O+ 2 209.0961 2.29 211.1115 C15H15O+ 1 211.1117 -1.33 213.1273 C15H17O+ 1 213.1274 -0.29 215.1063 C14H15O2+ 1 215.1067 -1.42 221.0969 C16H13O+ 2 221.0961 3.66 223.1115 C16H15O+ 1 223.1117 -1.04 225.1271 C16H17O+ 1 225.1274 -1.21 227.143 C16H19O+ 1 227.143 -0.36 235.1116 C17H15O+ 1 235.1117 -0.47 237.1273 C17H17O+ 1 237.1274 -0.47 239.1071 C16H15O2+ 2 239.1067 1.9 239.1429 C17H19O+ 1 239.143 -0.43 241.1224 C16H17O2+ 2 241.1223 0.47 249.1269 C18H17O+ 1 249.1274 -2.09 251.1419 C18H19O+ 1 251.143 -4.47 253.1219 C17H17O2+ 1 253.1223 -1.64 253.1583 C18H21O+ 1 253.1587 -1.43 255.138 C17H19O2+ 2 255.138 0.37 261.1269 C19H17O+ 1 261.1274 -2 263.1429 C19H19O+ 2 263.143 -0.42 265.1581 C19H21O+ 1 265.1587 -2.04 267.1378 C18H19O2+ 2 267.138 -0.62 267.1744 C19H23O+ 2 267.1743 0.29 275.143 C20H19O+ 2 275.143 -0.3 277.1586 C20H21O+ 2 277.1587 -0.29 278.1667 C20H22O+ 2 278.1665 0.48 279.1742 C20H23O+ 2 279.1743 -0.4 281.1541 C19H21O2+ 2 281.1536 1.65 281.1904 C20H25O+ 2 281.19 1.38 289.159 C21H21O+ 2 289.1587 1.2 291.1743 C21H23O+ 2 291.1743 -0.28 295.1687 C20H23O2+ 1 295.1693 -1.72 297.1847 C20H25O2+ 2 297.1849 -0.73 301.1588 C22H21O+ 2 301.1587 0.43 307.1688 C21H23O2+ 1 307.1693 -1.52 309.1848 C21H25O2+ 2 309.1849 -0.18 319.1694 C22H23O2+ 2 319.1693 0.32 325.1807 C21H25O3+ 2 325.1798 2.83 327.1961 C21H27O3+ 2 327.1955 1.8 337.18 C22H25O3+ 2 337.1798 0.44 355.1904 C22H27O4+ 2 355.1904 0.15 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 95.0854 4526.8 77 97.0648 2433.2 41 107.0855 8353.4 142 109.1015 2004.3 34 119.0855 4486.5 76 121.0648 6116.7 104 121.1011 2531.6 43 123.0806 4247.1 72 125.0599 4315.7 73 131.0852 2802.6 47 133.1009 2141.8 36 135.0805 8628.8 146 147.0804 38602.7 657 149.096 12079.9 205 153.091 5864.4 99 159.0805 9943.5 169 161.0962 9001.8 153 167.1071 4379.7 74 171.0804 19589.1 333 173.0959 15955.9 271 177.0914 6973.6 118 185.0962 11944 203 187.0751 6295.3 107 187.112 5652 96 197.096 4906.5 83 199.1127 3848.5 65 209.0966 2327.1 39 211.1115 11883 202 213.1273 9091.2 154 215.1063 4154 70 221.0969 3274.5 55 223.1115 11971.5 203 225.1271 6755.9 115 227.143 5575.7 94 235.1116 9124.1 155 237.1273 58675.4 999 239.1071 2831.4 48 239.1429 19409.5 330 241.1224 8664.3 147 249.1269 4754.1 80 251.1419 3425.2 58 253.1219 9130.7 155 253.1583 5269.1 89 255.138 7784.2 132 261.1269 4446.1 75 263.1429 7632.3 129 265.1581 2568.2 43 267.1378 7205.1 122 267.1744 4908.8 83 275.143 7897.8 134 277.1586 24132.3 410 278.1667 7552.1 128 279.1742 45487.6 774 281.1541 2011.5 34 281.1904 3329.9 56 289.159 9588.3 163 291.1743 31426.3 535 295.1687 9633.5 164 297.1847 6600.2 112 301.1588 10990.2 187 307.1688 11399 194 309.1848 16337.1 278 319.1694 28691.5 488 325.1807 5828.6 99 327.1961 4308.9 73 337.18 32810 558 355.1904 47348.5 806 //