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MassBank Record: MSBNK-Eawag-EQ326451

Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ326451
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3264

CH$NAME: Dexamethasone acetate
CH$NAME: Dexamethason-21-acetate
CH$NAME: [2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.21047
CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3
CH$LINK: CAS 1177-87-3
CH$LINK: PUBCHEM CID:3680
CH$LINK: INCHIKEY AKUJBENLRBOFTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3552

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 479.2081
MS$FOCUSED_ION: PRECURSOR_M/Z 433.2032
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-9005200000-4ed7a04b78ceeffb7f2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -1.07
  73.0295 C3H5O2- 1 73.0295 -0.45
  101.0243 C4H5O3- 1 101.0244 -1.07
  241.1231 C16H17O2- 1 241.1234 -1.47
  311.1651 C20H23O3- 2 311.1653 -0.48
  331.171 C20H24FO3- 2 331.1715 -1.62
  335.1652 C22H23O3- 2 335.1653 -0.14
  339.1601 C21H23O4- 2 339.1602 -0.33
  341.1756 C21H25O4- 2 341.1758 -0.77
  343.1919 C21H27O4- 2 343.1915 1.22
  351.1963 C23H27O3- 2 351.1966 -0.76
  353.1758 C22H25O4- 2 353.1758 -0.04
  359.1663 C21H24FO4- 2 359.1664 -0.31
  361.1821 C21H26FO4- 2 361.1821 -0.03
  365.175 C23H25O4- 1 365.1758 -2.28
  371.1859 C22H27O5- 2 371.1864 -1.26
  373.1818 C22H26FO4- 1 373.1821 -0.75
  377.1761 C24H25O4- 2 377.1758 0.81
  385.1816 C23H26FO4- 1 385.1821 -1.33
  395.1857 C24H27O5- 2 395.1864 -1.69
  397.1829 C24H26FO4- 1 397.1821 2.19
  413.1967 C24H29O6- 1 413.197 -0.56
  415.1925 C24H28FO5- 1 415.1926 -0.33
  433.2031 C24H30FO6- 1 433.2032 -0.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  59.0138 7107808.5 999
  73.0295 10628.4 1
  101.0243 97698.9 13
  241.1231 10264.1 1
  311.1651 140078.4 19
  331.171 15305.3 2
  335.1652 32787.2 4
  339.1601 36456 5
  341.1756 32666.6 4
  343.1919 12231.3 1
  351.1963 8764 1
  353.1758 2092957.9 294
  359.1663 14039.1 1
  361.1821 1223605.2 171
  365.175 14759.5 2
  371.1859 38697.9 5
  373.1818 442718 62
  377.1761 13709.1 1
  385.1816 10340.9 1
  395.1857 21697.7 3
  397.1829 11321.3 1
  413.1967 126751.6 17
  415.1925 30280.2 4
  433.2031 1530534.5 215
//

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