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MassBank Record: MSBNK-Eawag-EQ326458

Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ326458
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0a4i-9320000000-0618d9fcb6e8dac3a6f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.51
  59.0138 C2H3O2- 1 59.0139 -0.22
  65.0397 C5H5- 1 65.0397 0.1
  67.0189 C4H3O- 1 67.0189 -0.42
  68.9983 C3HO2- 1 68.9982 0.97
  81.0346 C5H5O- 1 81.0346 0.27
  89.0398 C7H5- 1 89.0397 1.42
  91.0554 C7H7- 1 91.0553 0.95
  93.0345 C6H5O- 1 93.0346 -0.63
  95.0503 C6H7O- 1 95.0502 1.17
  102.0474 C8H6- 1 102.0475 -1.07
  103.0554 C8H7- 1 103.0553 0.45
  107.0503 C7H7O- 1 107.0502 0.95
  108.0219 C6H4O2- 1 108.0217 1.78
  115.0553 C9H7- 1 115.0553 -0.12
  117.0345 C8H5O- 1 117.0346 -0.93
  119.0502 C8H7O- 1 119.0502 -0.41
  121.0294 C7H5O2- 1 121.0295 -1.02
  129.0347 C9H5O- 1 129.0346 0.94
  129.071 C10H9- 1 129.071 0.2
  130.0423 C9H6O- 1 130.0424 -0.49
  131.0501 C9H7O- 1 131.0502 -0.9
  133.066 C9H9O- 1 133.0659 1.21
  134.0372 C8H6O2- 1 134.0373 -0.81
  135.0453 C8H7O2- 1 135.0452 0.79
  139.0557 C11H7- 1 139.0553 2.85
  141.0712 C11H9- 1 141.071 1.32
  143.0502 C10H7O- 1 143.0502 -0.62
  145.0296 C9H5O2- 1 145.0295 0.46
  145.066 C10H9O- 1 145.0659 1.04
  146.0377 C9H6O2- 1 146.0373 2.27
  147.0452 C9H7O2- 1 147.0452 0.12
  154.0427 C11H6O- 1 154.0424 1.73
  156.0579 C11H8O- 1 156.0581 -0.92
  157.0659 C11H9O- 1 157.0659 0.39
  158.0373 C10H6O2- 1 158.0373 -0.49
  159.0455 C10H7O2- 1 159.0452 1.93
  161.0612 C10H9O2- 2 161.0608 2.4
  165.0709 C13H9- 1 165.071 -0.21
  167.0501 C12H7O- 1 167.0502 -0.71
  169.0659 C12H9O- 1 169.0659 -0.05
  171.0451 C11H7O2- 1 171.0452 -0.54
  173.0242 C10H5O3- 1 173.0244 -1.03
  174.0323 C10H6O3- 1 174.0322 0.33
  179.0868 C14H11- 1 179.0866 0.87
  180.0582 C13H8O- 1 180.0581 0.92
  181.0661 C13H9O- 2 181.0659 1.44
  182.0371 C12H6O2- 1 182.0373 -1.14
  183.0455 C12H7O2- 2 183.0452 2.06
  183.0814 C13H11O- 1 183.0815 -0.98
  187.0395 C11H7O3- 1 187.0401 -2.98
  189.0711 C15H9- 1 189.071 0.4
  191.0502 C14H7O- 1 191.0502 -0.31
  193.0658 C14H9O- 1 193.0659 -0.51
  195.045 C13H7O2- 1 195.0452 -0.63
  195.0816 C14H11O- 1 195.0815 0.21
  197.0606 C13H9O2- 1 197.0608 -1.03
  202.0788 C16H10- 1 202.0788 -0.24
  204.0579 C15H8O- 1 204.0581 -1.05
  205.0664 C15H9O- 2 205.0659 2.3
  206.0736 C15H10O- 1 206.0737 -0.79
  207.0815 C15H11O- 1 207.0815 -0.23
  208.0533 C14H8O2- 2 208.053 1.6
  209.0611 C14H9O2- 2 209.0608 1.32
  217.0657 C16H9O- 1 217.0659 -0.91
  218.074 C16H10O- 2 218.0737 1.18
  219.0815 C16H11O- 1 219.0815 -0.04
  221.0609 C15H9O2- 2 221.0608 0.39
  230.0736 C17H10O- 1 230.0737 -0.45
  231.0814 C17H11O- 1 231.0815 -0.51
  232.0535 C16H8O2- 2 232.053 2.12
  232.0892 C17H12O- 1 232.0894 -0.49
  233.0615 C16H9O2- 2 233.0608 2.9
  233.0976 C17H13O- 2 233.0972 1.94
  243.0817 C18H11O- 2 243.0815 0.87
  244.0892 C18H12O- 1 244.0894 -0.51
  245.0606 C17H9O2- 1 245.0608 -0.95
  245.0966 C18H13O- 1 245.0972 -2.24
  246.0691 C17H10O2- 2 246.0686 1.92
  247.0763 C17H11O2- 1 247.0765 -0.62
  258.0685 C18H10O2- 2 258.0686 -0.42
  259.0763 C18H11O2- 1 259.0765 -0.59
  260.085 C18H12O2- 2 260.0843 2.78
  261.0919 C18H13O2- 2 261.0921 -0.59
  274.0644 C15H11FO4- 2 274.0647 -0.93
  275.0712 C18H11O3- 2 275.0714 -0.5
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  55.0189 5517.8 11
  59.0138 475572.8 999
  65.0397 2548.4 5
  67.0189 789.2 1
  68.9983 1840 3
  81.0346 712.1 1
  89.0398 879.9 1
  91.0554 1863.5 3
  93.0345 4648.4 9
  95.0503 546 1
  102.0474 2671.6 5
  103.0554 3511.1 7
  107.0503 2322.4 4
  108.0219 631.5 1
  115.0553 15688.5 32
  117.0345 4698.1 9
  119.0502 4660.4 9
  121.0294 3799.7 7
  129.0347 1642.5 3
  129.071 695.8 1
  130.0423 13742.1 28
  131.0501 11067.2 23
  133.066 672.7 1
  134.0372 729 1
  135.0453 747.5 1
  139.0557 594.6 1
  141.0712 1873.3 3
  143.0502 28824.1 60
  145.0296 8837.9 18
  145.066 1566.3 3
  146.0377 755.9 1
  147.0452 5702.8 11
  154.0427 689.9 1
  156.0579 2613.7 5
  157.0659 3755 7
  158.0373 7012.9 14
  159.0455 2031 4
  161.0612 519.9 1
  165.0709 8614.9 18
  167.0501 6982.7 14
  169.0659 5103.2 10
  171.0451 5146.5 10
  173.0242 3114 6
  174.0323 491.7 1
  179.0868 2802.3 5
  180.0582 3993.7 8
  181.0661 3286.9 6
  182.0371 599.4 1
  183.0455 2104.6 4
  183.0814 496.4 1
  187.0395 715.8 1
  189.0711 2214.5 4
  191.0502 3383.1 7
  193.0658 17654.2 37
  195.045 3848.7 8
  195.0816 2118.6 4
  197.0606 669 1
  202.0788 5412.2 11
  204.0579 3517.6 7
  205.0664 2514.9 5
  206.0736 4635.7 9
  207.0815 5951.2 12
  208.0533 1518.5 3
  209.0611 1626.7 3
  217.0657 8761.9 18
  218.074 909.9 1
  219.0815 12251.9 25
  221.0609 1963.4 4
  230.0736 16560.8 34
  231.0814 7884.6 16
  232.0535 1776.3 3
  232.0892 2891.7 6
  233.0615 1622.8 3
  233.0976 1622.3 3
  243.0817 2303.6 4
  244.0892 685.4 1
  245.0606 5396.2 11
  245.0966 750.7 1
  246.0691 2062.6 4
  247.0763 6167.4 12
  258.0685 5447 11
  259.0763 3915.6 8
  260.085 1761.8 3
  261.0919 913.3 1
  274.0644 724 1
  275.0712 823.6 1
//

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