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MassBank Record: MSBNK-Eawag-EQ326459

Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ326459
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0a4i-9410000000-dde6d64ae602d5c366f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -1.24
  59.0139 C2H3O2- 1 59.0139 0.12
  65.0035 C4HO- 1 65.0033 2.49
  65.0397 C5H5- 1 65.0397 1.17
  67.0189 C4H3O- 1 67.0189 -0.87
  68.9983 C3HO2- 1 68.9982 1.84
  89.0397 C7H5- 1 89.0397 0.29
  91.0553 C7H7- 1 91.0553 -0.81
  93.0345 C6H5O- 1 93.0346 -0.52
  102.0476 C8H6- 1 102.0475 1.09
  103.0554 C8H7- 1 103.0553 0.35
  107.0505 C7H7O- 1 107.0502 2.44
  115.0553 C9H7- 1 115.0553 -0.21
  117.0346 C8H5O- 1 117.0346 0.44
  119.0502 C8H7O- 1 119.0502 -0.32
  130.0424 C9H6O- 1 130.0424 -0.26
  131.0502 C9H7O- 1 131.0502 -0.67
  139.0554 C11H7- 1 139.0553 0.69
  141.0712 C11H9- 1 141.071 1.82
  143.0502 C10H7O- 1 143.0502 -0.2
  145.0292 C9H5O2- 1 145.0295 -1.74
  147.045 C9H7O2- 1 147.0452 -0.9
  158.0374 C10H6O2- 1 158.0373 0.33
  165.071 C13H9- 1 165.071 -0.08
  167.0505 C12H7O- 1 167.0502 1.33
  169.0657 C12H9O- 1 169.0659 -1.06
  173.0243 C10H5O3- 1 173.0244 -0.85
  180.0582 C13H8O- 1 180.0581 0.59
  182.0374 C12H6O2- 1 182.0373 0.51
  189.0708 C15H9- 1 189.071 -0.71
  191.0511 C14H7O- 2 191.0502 4.61
  193.0658 C14H9O- 1 193.0659 -0.46
  202.0785 C16H10- 1 202.0788 -1.38
  204.0584 C15H8O- 2 204.0581 1.55
  205.0659 C15H9O- 1 205.0659 0.2
  206.0742 C15H10O- 2 206.0737 2.31
  217.0656 C16H9O- 1 217.0659 -1.56
  219.0816 C16H11O- 2 219.0815 0.37
  230.0733 C17H10O- 1 230.0737 -1.67
  231.0813 C17H11O- 1 231.0815 -0.86
  243.0824 C18H11O- 2 243.0815 3.54
  245.0614 C17H9O2- 2 245.0608 2.35
  275.1082 C19H15O2- 2 275.1078 1.7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0189 2688.7 23
  59.0139 115806.8 999
  65.0035 312.2 2
  65.0397 2166.8 18
  67.0189 373.9 3
  68.9983 719.7 6
  89.0397 1525.3 13
  91.0553 503.7 4
  93.0345 2550.4 22
  102.0476 1746.9 15
  103.0554 1939.9 16
  107.0505 380 3
  115.0553 12225 105
  117.0346 3704.4 31
  119.0502 1456.3 12
  130.0424 4858.8 41
  131.0502 2527.1 21
  139.0554 585.1 5
  141.0712 605.9 5
  143.0502 7607.6 65
  145.0292 3758.5 32
  147.045 513.1 4
  158.0374 1484.7 12
  165.071 2930.9 25
  167.0505 2098.8 18
  169.0657 612.3 5
  173.0243 1236.9 10
  180.0582 2052.1 17
  182.0374 405.3 3
  189.0708 2557.9 22
  191.0511 446.6 3
  193.0658 3629.3 31
  202.0785 2644.8 22
  204.0584 587 5
  205.0659 383.8 3
  206.0742 625.6 5
  217.0656 3458 29
  219.0816 1213.2 10
  230.0733 3673.5 31
  231.0813 560.8 4
  243.0824 347.4 2
  245.0614 1455.7 12
  275.1082 391.5 3
//

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