MassBank Record: EA261208



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261208
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-05fr-0019000000-285cd2de8c812f1c5e55 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0804 C8H11O+ 1 123.0804 -0.09 147.0805 C10H11O+ 1 147.0804 0.19 149.0959 C10H13O+ 1 149.0961 -1.15 153.0915 C9H13O2+ 2 153.091 3.23 159.0808 C11H11O+ 2 159.0804 2.44 161.096 C11H13O+ 1 161.0961 -0.82 171.0803 C12H11O+ 1 171.0804 -0.88 173.0956 C12H13O+ 1 173.0961 -2.9 177.0914 C11H13O2+ 2 177.091 2 185.0957 C13H13O+ 1 185.0961 -2.39 187.1116 C13H15O+ 1 187.1117 -0.7 195.1017 C11H15O3+ 2 195.1016 0.87 225.1267 C16H17O+ 1 225.1274 -3.12 237.1275 C17H17O+ 2 237.1274 0.54 239.1427 C17H19O+ 1 239.143 -1.35 241.1224 C16H17O2+ 2 241.1223 0.6 253.1217 C17H17O2+ 1 253.1223 -2.55 255.1376 C17H19O2+ 1 255.138 -1.28 267.1384 C18H19O2+ 2 267.138 1.59 267.1742 C19H23O+ 2 267.1743 -0.42 275.1436 C20H19O+ 2 275.143 2.14 277.1584 C20H21O+ 1 277.1587 -1.12 279.1741 C20H23O+ 2 279.1743 -0.76 281.1901 C20H25O+ 2 281.19 0.42 289.1585 C21H21O+ 2 289.1587 -0.49 291.1744 C21H23O+ 2 291.1743 0.34 295.1688 C20H23O2+ 1 295.1693 -1.41 297.1856 C20H25O2+ 2 297.1849 2.3 301.1588 C22H21O+ 2 301.1587 0.26 307.1691 C21H23O2+ 2 307.1693 -0.54 309.1852 C21H25O2+ 2 309.1849 1.05 319.1696 C22H23O2+ 2 319.1693 0.92 325.1801 C21H25O3+ 2 325.1798 0.98 327.1956 C21H27O3+ 2 327.1955 0.45 337.1799 C22H25O3+ 2 337.1798 0.35 355.1905 C22H27O4+ 2 355.1904 0.29 373.201 C22H29O5+ 1 373.201 0.11 393.2068 C22H30FO5+ 1 393.2072 -0.99 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 123.0804 2571.5 8 147.0805 11465.7 38 149.0959 4629.7 15 153.0915 2417.4 8 159.0808 1763.8 5 161.096 3125 10 171.0803 3913 13 173.0956 2348.5 7 177.0914 4499.2 15 185.0957 2990.1 10 187.1116 2333.2 7 195.1017 3261 10 225.1267 3247 10 237.1275 25783.7 86 239.1427 3521.3 11 241.1224 2376.7 7 253.1217 4600.8 15 255.1376 2891.8 9 267.1384 4585.3 15 267.1742 6644.3 22 275.1436 4175 14 277.1584 12920.9 43 279.1741 22132.7 74 281.1901 3506.3 11 289.1585 2512.8 8 291.1744 24717.9 82 295.1688 6357.8 21 297.1856 8692.1 29 301.1588 9795.3 32 307.1691 11941.2 40 309.1852 28370.8 95 319.1696 42331.9 142 325.1801 16688.4 55 327.1956 9158 30 337.1799 80299.7 269 355.1905 177023.3 593 373.201 297747.9 999 393.2068 61810.9 207 //