ACCESSION: MSBNK-Fiocruz-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
CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N
CH$LINK: COMPTOX DTXSID3020384

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//