MassBank Record: EA261211



 Dexamethasone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA261211
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00dj-0940000000-818b114d12290dc23743 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 -0.72 91.0542 C7H7+ 1 91.0542 -0.84 93.0697 C7H9+ 1 93.0699 -1.47 95.0856 C7H11+ 1 95.0855 0.35 97.0648 C6H9O+ 1 97.0648 -0.32 105.0699 C8H9+ 1 105.0699 0.32 107.0855 C8H11+ 1 107.0855 0.22 109.1011 C8H13+ 1 109.1012 -1.16 117.0701 C9H9+ 1 117.0699 1.99 119.0857 C9H11+ 1 119.0855 1.03 121.0648 C8H9O+ 1 121.0648 -0.18 123.0802 C8H11O+ 1 123.0804 -1.96 125.06 C7H9O2+ 1 125.0597 2.27 128.0624 C10H8+ 1 128.0621 2.41 129.0696 C10H9+ 1 129.0699 -1.76 131.0854 C10H11+ 1 131.0855 -1.2 133.0649 C9H9O+ 1 133.0648 0.44 133.101 C10H13+ 1 133.1012 -1.03 135.0804 C9H11O+ 1 135.0804 -0.31 143.0855 C11H11+ 1 143.0855 -0.19 145.0647 C10H9O+ 1 145.0648 -0.91 145.1012 C11H13+ 1 145.1012 0.09 147.0804 C10H11O+ 1 147.0804 -0.28 149.0961 C10H13O+ 1 149.0961 -0.14 155.0856 C12H11+ 1 155.0855 0.54 157.1013 C12H13+ 1 157.1012 0.53 158.0727 C11H10O+ 1 158.0726 0.66 159.0805 C11H11O+ 1 159.0804 0.49 161.096 C11H13O+ 1 161.0961 -0.63 171.0805 C12H11O+ 1 171.0804 0.34 173.096 C12H13O+ 1 173.0961 -0.47 175.1116 C12H15O+ 1 175.1117 -0.92 179.0856 C14H11+ 1 179.0855 0.3 181.1007 C14H13+ 1 181.1012 -2.41 183.08 C13H11O+ 1 183.0804 -2.41 185.0958 C13H13O+ 1 185.0961 -1.57 187.0759 C12H11O2+ 2 187.0754 2.91 187.1117 C13H15O+ 1 187.1117 -0.38 191.0854 C15H11+ 1 191.0855 -0.77 193.1013 C15H13+ 1 193.1012 0.79 194.1088 C15H14+ 1 194.109 -0.78 195.0804 C14H11O+ 1 195.0804 -0.06 196.0881 C14H12O+ 1 196.0883 -0.8 197.096 C14H13O+ 1 197.0961 -0.26 199.112 C14H15O+ 2 199.1117 1.35 204.0934 C16H12+ 1 204.0934 0.14 206.1099 C16H14+ 2 206.109 4.41 207.1171 C16H15+ 2 207.1168 1.22 208.0881 C15H12O+ 1 208.0883 -0.9 209.0962 C15H13O+ 2 209.0961 0.76 209.1322 C16H17+ 1 209.1325 -1.52 210.1037 C15H14O+ 1 210.1039 -0.89 211.1117 C15H15O+ 1 211.1117 -0.15 212.1201 C15H16O+ 2 212.1196 2.42 213.127 C15H17O+ 1 213.1274 -1.6 219.1168 C17H15+ 1 219.1168 -0.08 221.0961 C16H13O+ 2 221.0961 0.26 221.1327 C17H17+ 2 221.1325 0.96 222.1038 C16H14O+ 1 222.1039 -0.57 223.1118 C16H15O+ 1 223.1117 0.08 224.1196 C16H16O+ 1 224.1196 -0.07 233.0956 C17H13O+ 1 233.0961 -2.15 234.1033 C17H14O+ 1 234.1039 -2.72 235.1116 C17H15O+ 1 235.1117 -0.56 237.1273 C17H17O+ 1 237.1274 -0.26 239.1428 C17H19O+ 1 239.143 -1.01 245.0959 C18H13O+ 1 245.0961 -0.82 246.1032 C18H14O+ 1 246.1039 -2.99 247.1124 C18H15O+ 2 247.1117 2.54 248.1194 C18H16O+ 1 248.1196 -0.59 249.1276 C18H17O+ 2 249.1274 0.64 261.127 C19H17O+ 1 261.1274 -1.46 262.135 C19H18O+ 1 262.1352 -1.02 263.1429 C19H19O+ 2 263.143 -0.42 279.1732 C20H23O+ 1 279.1743 -3.98 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 79.0542 2639.5 45 91.0542 3366.9 57 93.0697 7001.9 119 95.0856 7192.6 122 97.0648 2892.4 49 105.0699 9796.5 167 107.0855 11555.8 197 109.1011 3777.2 64 117.0701 2375.1 40 119.0857 13032.2 222 121.0648 28433.3 485 123.0802 2635.2 45 125.06 2995 51 128.0624 2092.2 35 129.0696 1888.1 32 131.0854 9116 155 133.0649 3611.4 61 133.101 3436.5 58 135.0804 11347.1 193 143.0855 11851.9 202 145.0647 5509.5 94 145.1012 3804.2 64 147.0804 58484.1 999 149.0961 2998.5 51 155.0856 5357.9 91 157.1013 2274.8 38 158.0727 3503.9 59 159.0805 16426.1 280 161.096 8457.1 144 171.0805 22496.3 384 173.096 11203.7 191 175.1116 1815.5 31 179.0856 2632.1 44 181.1007 1928.9 32 183.08 2821.5 48 185.0958 9789.3 167 187.0759 3311.8 56 187.1117 3683.4 62 191.0854 1966.3 33 193.1013 2690.1 45 194.1088 2240.5 38 195.0804 3950.7 67 196.0881 4744.1 81 197.096 7262.1 124 199.112 3549.1 60 204.0934 3690.8 63 206.1099 1861 31 207.1171 3006.9 51 208.0881 5031 85 209.0962 8293.5 141 209.1322 2144.2 36 210.1037 6273.9 107 211.1117 6088.1 103 212.1201 3005.7 51 213.127 2812.4 48 219.1168 5685.1 97 221.0961 4095.6 69 221.1327 1933.9 33 222.1038 19411.5 331 223.1118 8624.2 147 224.1196 5074.6 86 233.0956 2846.1 48 234.1033 3031.9 51 235.1116 7930.2 135 237.1273 10750.5 183 239.1428 4605.2 78 245.0959 2278.6 38 246.1032 2134.2 36 247.1124 3084.6 52 248.1194 6448.7 110 249.1276 3235 55 261.127 3796.9 64 262.135 4269.4 72 263.1429 9770.1 166 279.1732 3344.2 57 //