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MassBank Record: MSBNK-Eawag-EQ326452

Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ326452
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-9004000000-9d916138ef9c51c122d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -1.07
  73.0295 C3H5O2- 1 73.0295 0.51
  99.0451 C5H7O2- 1 99.0452 -1.04
  101.0243 C4H5O3- 1 101.0244 -1.07
  121.0658 C8H9O- 1 121.0659 -1.06
  203.1076 C13H15O2- 1 203.1078 -0.95
  208.0893 C15H12O- 1 208.0894 -0.11
  241.1233 C16H17O2- 1 241.1234 -0.64
  292.1105 C19H16O3- 2 292.1105 -0.04
  307.1337 C20H19O3- 2 307.134 -0.84
  310.121 C19H18O4- 2 310.1211 -0.22
  311.1652 C20H23O3- 2 311.1653 -0.28
  317.1547 C22H21O2- 2 317.1547 0.12
  319.1338 C21H19O3- 2 319.134 -0.68
  323.1651 C21H23O3- 2 323.1653 -0.64
  325.1445 C20H21O4- 2 325.1445 -0.22
  325.18 C21H25O3- 1 325.1809 -2.85
  327.14 C20H20FO3- 2 327.1402 -0.66
  331.1712 C20H24FO3- 2 331.1715 -0.99
  335.1653 C22H23O3- 2 335.1653 -0.05
  337.1443 C21H21O4- 2 337.1445 -0.81
  338.1521 C21H22O4- 2 338.1524 -0.85
  339.16 C21H23O4- 2 339.1602 -0.63
  341.1756 C21H25O4- 2 341.1758 -0.68
  343.171 C21H24FO3- 2 343.1715 -1.39
  343.1916 C21H27O4- 2 343.1915 0.22
  345.1506 C20H22FO4- 2 345.1508 -0.44
  353.1759 C22H25O4- 2 353.1758 0.05
  359.1665 C21H24FO4- 2 359.1664 0.3
  361.182 C21H26FO4- 2 361.1821 -0.11
  365.1749 C23H25O4- 1 365.1758 -2.61
  373.1817 C22H26FO4- 1 373.1821 -0.99
  377.1764 C24H25O4- 2 377.1758 1.45
  433.2035 C24H30FO6- 1 433.2032 0.76
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  59.0138 8386461.5 999
  73.0295 68966.9 8
  99.0451 19246.9 2
  101.0243 90535.3 10
  121.0658 25374.2 3
  203.1076 11006.6 1
  208.0893 11220 1
  241.1233 45842.1 5
  292.1105 47524.1 5
  307.1337 199869 23
  310.121 34832.3 4
  311.1652 307586.1 36
  317.1547 9412.5 1
  319.1338 15865.7 1
  323.1651 8871.4 1
  325.1445 158481.3 18
  325.18 43258 5
  327.14 18859 2
  331.1712 30851.1 3
  335.1653 22226.8 2
  337.1443 29854.7 3
  338.1521 12597.6 1
  339.16 70603.4 8
  341.1756 90451.4 10
  343.171 16055.6 1
  343.1916 20490.5 2
  345.1506 156451.6 18
  353.1759 1833242.6 218
  359.1665 17334.8 2
  361.182 1152283.2 137
  365.1749 10207 1
  373.1817 71434.9 8
  377.1764 18258.1 2
  433.2035 10426.8 1
//

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