MassBank Record: EA261205



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261205
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-05fs-0930000000-8022e38d862953c2551b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.83 93.07 C7H9+ 1 93.0699 0.79 95.0854 C7H11+ 1 95.0855 -0.91 105.0699 C8H9+ 1 105.0699 -0.06 107.0856 C8H11+ 1 107.0855 0.78 109.0647 C7H9O+ 1 109.0648 -0.75 109.1012 C8H13+ 1 109.1012 0.3 117.0696 C9H9+ 1 117.0699 -1.94 119.0854 C9H11+ 1 119.0855 -0.98 121.0648 C8H9O+ 1 121.0648 0.32 121.1012 C9H13+ 1 121.1012 0.44 123.08 C8H11O+ 1 123.0804 -3.91 125.0595 C7H9O2+ 1 125.0597 -1.65 128.0616 C10H8+ 1 128.0621 -3.29 129.0703 C10H9+ 1 129.0699 3.05 131.0855 C10H11+ 1 131.0855 0.02 133.0649 C9H9O+ 1 133.0648 0.74 133.1007 C10H13+ 1 133.1012 -3.58 135.0806 C9H11O+ 1 135.0804 0.88 141.0696 C11H9+ 1 141.0699 -2.17 143.0856 C11H11+ 1 143.0855 0.65 145.0648 C10H9O+ 1 145.0648 -0.22 145.1013 C11H13+ 1 145.1012 1.12 147.0805 C10H11O+ 1 147.0804 0.19 149.0956 C10H13O+ 1 149.0961 -3.3 155.085 C12H11+ 1 155.0855 -3.07 158.072 C11H10O+ 1 158.0726 -4.03 159.0803 C11H11O+ 1 159.0804 -1.01 161.0963 C11H13O+ 1 161.0961 1.48 167.0855 C13H11+ 1 167.0855 -0.34 171.0804 C12H11O+ 1 171.0804 -0.01 173.0961 C12H13O+ 1 173.0961 0.34 179.0849 C14H11+ 1 179.0855 -3.22 182.0733 C13H10O+ 2 182.0726 3.64 185.0954 C13H13O+ 1 185.0961 -3.9 187.0748 C12H11O2+ 1 187.0754 -2.87 187.1112 C13H15O+ 1 187.1117 -3 193.1002 C15H13+ 1 193.1012 -4.9 195.0804 C14H11O+ 1 195.0804 -0.31 195.1178 C12H16FO+ 2 195.118 -1.08 196.0875 C14H12O+ 1 196.0883 -3.81 197.0961 C14H13O+ 1 197.0961 0.2 204.0935 C16H12+ 2 204.0934 0.92 207.1167 C16H15+ 1 207.1168 -0.71 208.0872 C15H12O+ 1 208.0883 -4.93 209.0966 C15H13O+ 2 209.0961 2.48 209.1332 C16H17+ 2 209.1325 3.55 210.1041 C15H14O+ 2 210.1039 0.83 211.1113 C15H15O+ 1 211.1117 -2 212.1195 C15H16O+ 1 212.1196 -0.36 213.1266 C15H17O+ 1 213.1274 -3.81 219.1177 C17H15+ 2 219.1168 4.17 221.0955 C16H13O+ 1 221.0961 -2.81 222.1039 C16H14O+ 2 222.1039 0.15 223.1122 C16H15O+ 2 223.1117 1.97 224.1198 C16H16O+ 2 224.1196 1.09 225.1268 C16H17O+ 1 225.1274 -2.54 234.1029 C17H14O+ 1 234.1039 -4.17 235.1118 C17H15O+ 2 235.1117 0.33 237.1268 C17H17O+ 1 237.1274 -2.62 239.144 C17H19O+ 2 239.143 4.13 245.0969 C18H13O+ 2 245.0961 3.3 247.1121 C18H15O+ 2 247.1117 1.61 248.1177 C10H17FN2O4+ 1 248.1167 4.04 249.1278 C18H17O+ 2 249.1274 1.8 261.1273 C19H17O+ 2 261.1274 -0.43 262.1343 C19H18O+ 1 262.1352 -3.69 263.1431 C19H19O+ 2 263.143 0.22 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 91.0541 9488.8 104 93.07 14209.3 156 95.0854 10835.8 118 105.0699 21569.6 236 107.0856 23171.4 254 109.0647 2289.3 25 109.1012 9323.2 102 117.0696 4000.2 43 119.0854 22884.5 251 121.0648 49452.4 543 121.1012 6386.8 70 123.08 6004.9 65 125.0595 6336.8 69 128.0616 4618.5 50 129.0703 5543.2 60 131.0855 19784.7 217 133.0649 5280.2 57 133.1007 3870.7 42 135.0806 22189 243 141.0696 3934.8 43 143.0856 14430 158 145.0648 17467.2 191 145.1013 9644.4 105 147.0805 90975 999 149.0956 6269.1 68 155.085 5836.7 64 158.072 7241.8 79 159.0803 28289.6 310 161.0963 15057.1 165 167.0855 3556.3 39 171.0804 39663.4 435 173.0961 20048.3 220 179.0849 6170.3 67 182.0733 4029.7 44 185.0954 11797.4 129 187.0748 5426.9 59 187.1112 5610.2 61 193.1002 5427.5 59 195.0804 6420.5 70 195.1178 4703.4 51 196.0875 4104 45 197.0961 15043.9 165 204.0935 8671.3 95 207.1167 5412.3 59 208.0872 8754.9 96 209.0966 12791.8 140 209.1332 3657.6 40 210.1041 9505.8 104 211.1113 10125.9 111 212.1195 5041.8 55 213.1266 4977.9 54 219.1177 9185.3 100 221.0955 10221.7 112 222.1039 26197.1 287 223.1122 15049.3 165 224.1198 6254.9 68 225.1268 4318.1 47 234.1029 2925.1 32 235.1118 12829.9 140 237.1268 19100.8 209 239.144 3648.6 40 245.0969 3829 42 247.1121 5681.2 62 248.1177 6431.6 70 249.1278 10329 113 261.1273 8377.2 91 262.1343 6626.4 72 263.1431 19561.2 214 //