MassBank Record: EA261201



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261201
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-00di-0009000000-ecbabc9fe90444b14afe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 147.0801 C10H11O+ 1 147.0804 -2.39 173.0963 C12H13O+ 1 173.0961 1.09 177.0905 C11H13O2+ 1 177.091 -2.97 185.0967 C13H13O+ 2 185.0961 3.18 187.1112 C13H15O+ 1 187.1117 -2.79 197.0962 C14H13O+ 1 197.0961 0.45 211.1118 C15H15O+ 1 211.1117 0.09 225.1265 C16H17O+ 1 225.1274 -4.05 235.1113 C17H15O+ 1 235.1117 -1.84 237.1271 C17H17O+ 1 237.1274 -1.31 249.1262 C18H17O+ 1 249.1274 -4.7 253.1221 C17H17O2+ 1 253.1223 -0.81 261.1251 C11H18FN2O4+ 1 261.1245 2.21 263.1418 C19H19O+ 1 263.143 -4.68 267.1371 C18H19O2+ 1 267.138 -3.17 267.1742 C19H23O+ 2 267.1743 -0.34 275.1423 C20H19O+ 1 275.143 -2.84 277.1582 C20H21O+ 1 277.1587 -1.85 279.1742 C20H23O+ 2 279.1743 -0.47 281.1907 C20H25O+ 2 281.19 2.59 289.1582 C21H21O+ 1 289.1587 -1.8 291.1742 C21H23O+ 2 291.1743 -0.32 295.1689 C20H23O2+ 1 295.1693 -1.31 297.1846 C20H25O2+ 1 297.1849 -1.17 301.1581 C22H21O+ 1 301.1587 -1.96 307.1695 C21H23O2+ 2 307.1693 0.76 309.1847 C21H25O2+ 2 309.1849 -0.57 319.1694 C22H23O2+ 2 319.1693 0.48 325.1799 C21H25O3+ 2 325.1798 0.24 327.1947 C21H27O3+ 1 327.1955 -2.39 337.1798 C22H25O3+ 2 337.1798 0.03 343.1905 C21H27O4+ 2 343.1904 0.36 355.1904 C22H27O4+ 2 355.1904 -0.04 373.2008 C22H29O5+ 1 373.201 -0.43 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 147.0801 10549.7 7 173.0963 4533.3 3 177.0905 5207.9 3 185.0967 8941.4 6 187.1112 2340.8 1 197.0962 4014.8 2 211.1118 6943.8 4 225.1265 5408.1 3 235.1113 4957.7 3 237.1271 38510.8 26 249.1262 2281 1 253.1221 11255.1 7 261.1251 5178.3 3 263.1418 3502.1 2 267.1371 6224.8 4 267.1742 30442.2 21 275.1423 15162 10 277.1582 22070.9 15 279.1742 22463.9 15 281.1907 6242 4 289.1582 9643.4 6 291.1742 66520.6 46 295.1689 13142.4 9 297.1846 16454.9 11 301.1581 22016.7 15 307.1695 33103.8 22 309.1847 96388.7 66 319.1694 138451.1 95 325.1799 79187.5 54 327.1947 19303 13 337.1798 227660 157 343.1905 38187.7 26 355.1904 508145.7 351 373.2008 1442957 999 //