MassBank Record: EA261202



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261202
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-05fr-0019000000-4161bdd8f3deed25b9bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0852 C8H11+ 1 107.0855 -3.43 135.0798 C9H11O+ 1 135.0804 -4.38 147.0805 C10H11O+ 1 147.0804 0.13 149.0956 C10H13O+ 1 149.0961 -3.23 171.081 C12H11O+ 2 171.0804 3.38 173.0959 C12H13O+ 1 173.0961 -1.22 177.0909 C11H13O2+ 1 177.091 -0.32 185.0962 C13H13O+ 1 185.0961 0.64 235.111 C17H15O+ 1 235.1117 -3.03 237.1275 C17H17O+ 2 237.1274 0.25 239.1427 C17H19O+ 1 239.143 -1.64 253.1224 C17H17O2+ 2 253.1223 0.37 255.1381 C17H19O2+ 2 255.138 0.52 261.1256 C11H18FN2O4+ 1 261.1245 4.28 263.1428 C19H19O+ 1 263.143 -1.07 267.1393 C18H19O2+ 2 267.138 4.88 267.175 C19H23O+ 2 267.1743 2.28 275.1438 C20H19O+ 2 275.143 2.68 277.1582 C20H21O+ 1 277.1587 -1.74 279.1745 C20H23O+ 2 279.1743 0.53 289.1594 C21H21O+ 2 289.1587 2.45 291.1742 C21H23O+ 2 291.1743 -0.52 295.1699 C20H23O2+ 2 295.1693 2.04 297.1845 C20H25O2+ 1 297.1849 -1.37 301.1586 C22H21O+ 2 301.1587 -0.27 307.169 C21H23O2+ 2 307.1693 -0.77 309.1854 C21H25O2+ 2 309.1849 1.63 319.1693 C22H23O2+ 2 319.1693 0.2 325.1791 C21H25O3+ 1 325.1798 -2.37 327.1959 C21H27O3+ 2 327.1955 1.43 337.1802 C22H25O3+ 2 337.1798 1.12 343.1898 C21H27O4+ 1 343.1904 -1.77 355.1904 C22H27O4+ 2 355.1904 0.07 373.2009 C22H29O5+ 1 373.201 -0.08 393.209 C22H30FO5+ 1 393.2072 4.66 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 107.0852 4788.1 12 135.0798 3074.6 7 147.0805 15484.7 39 149.0956 3690.2 9 171.081 3390.5 8 173.0959 4159.3 10 177.0909 8889.1 22 185.0962 8450.1 21 235.111 3797.7 9 237.1275 33914.1 86 239.1427 5907.5 15 253.1224 6574.4 16 255.1381 3570.4 9 261.1256 3249.6 8 263.1428 3147.8 8 267.1393 5699 14 267.175 7792.8 19 275.1438 9042.4 23 277.1582 15561.3 39 279.1745 27502 70 289.1594 6421 16 291.1742 30220.6 77 295.1699 7656 19 297.1845 10489.1 26 301.1586 13410.4 34 307.169 18559.2 47 309.1854 41732.5 106 319.1693 64589.8 164 325.1791 22940.2 58 327.1959 15353.9 39 337.1802 100702.7 256 343.1898 5821.5 14 355.1904 238534.4 608 373.2009 391608.7 999 393.209 62031.7 158 //