MassBank Record: FIO00435



 Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00435
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB196_Dexamethasone_pos_10eV_isCID-10eV_rep000005.txt

CH$NAME: Dexamethasone CH$COMPOUND_CLASS: Natural Product; Terpenoid (Steroid) CH$FORMULA: C22H29FO5 CH$EXACT_MASS: 392.19990 CH$SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1 CH$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: KEGG C15643 CH$LINK: NIKKAJI J1.356K CH$LINK: PUBCHEM 17396633
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 373.201600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-0009000000-431895662c53cadb563c PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 147.080800 1389.000000 24 177.091100 634.000000 11 195.101500 872.000000 15 237.127300 3542.000000 62 239.142700 596.000000 10 253.122600 662.000000 12 267.138100 586.000000 10 275.143500 611.000000 11 277.158800 1155.000000 20 279.174400 2217.000000 39 291.174700 2109.000000 37 295.169500 792.000000 14 297.184900 901.000000 16 301.158600 876.000000 15 307.169600 1106.000000 19 309.185200 2888.000000 51 310.188400 582.000000 10 319.169800 4748.000000 83 320.172900 960.000000 17 325.180000 1386.000000 24 327.195700 1324.000000 23 337.180200 10081.000000 177 338.183600 2050.000000 36 355.191000 24041.000000 422 356.194200 4707.000000 83 357.192900 789.000000 14 373.201600 56947.000000 999 374.204900 11318.000000 199 375.205900 1835.000000 32 393.207800 44483.000000 780 394.211100 8937.000000 157 395.214200 1649.000000 29 //