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MassBank Record: MSBNK-Eawag-EQ326453

Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ326453
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-9003000000-f9c4c2aeff84b112f760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.9
  71.0138 C3H3O2- 1 71.0139 -0.18
  73.0295 C3H5O2- 1 73.0295 0.51
  83.0502 C5H7O- 1 83.0502 -0.46
  89.0243 C3H5O3- 1 89.0244 -1.43
  99.0451 C5H7O2- 1 99.0452 -0.84
  101.0243 C4H5O3- 1 101.0244 -1.07
  107.0502 C7H7O- 1 107.0502 -0.27
  121.0658 C8H9O- 1 121.0659 -0.81
  123.0452 C7H7O2- 1 123.0452 -0.02
  131.05 C9H7O- 1 131.0502 -1.74
  133.0658 C9H9O- 1 133.0659 -0.82
  135.0451 C8H7O2- 1 135.0452 -0.54
  135.0814 C9H11O- 1 135.0815 -1.1
  137.0605 C8H9O2- 1 137.0608 -1.92
  145.0658 C10H9O- 1 145.0659 -0.95
  147.0815 C10H11O- 1 147.0815 -0.47
  149.0607 C9H9O2- 1 149.0608 -1.03
  151.0763 C9H11O2- 1 151.0765 -0.75
  157.0657 C11H9O- 1 157.0659 -1.45
  159.0814 C11H11O- 1 159.0815 -0.62
  161.0606 C10H9O2- 1 161.0608 -1.2
  165.0555 C9H9O3- 1 165.0557 -1.14
  171.0815 C12H11O- 1 171.0815 -0.23
  172.0529 C11H8O2- 1 172.053 -0.51
  173.0607 C11H9O2- 1 173.0608 -0.54
  173.097 C12H13O- 1 173.0972 -1.15
  175.0763 C11H11O2- 1 175.0765 -0.99
  176.0477 C10H8O3- 1 176.0479 -1.32
  177.092 C11H13O2- 1 177.0921 -0.75
  185.0606 C12H9O2- 1 185.0608 -1.31
  186.0685 C12H10O2- 1 186.0686 -0.53
  187.0763 C12H11O2- 1 187.0765 -0.6
  189.0556 C11H9O3- 1 189.0557 -0.73
  189.0919 C12H13O2- 1 189.0921 -1.18
  190.0634 C11H10O3- 1 190.0635 -0.7
  191.1076 C12H15O2- 1 191.1078 -0.96
  199.076 C13H11O2- 1 199.0765 -2.08
  201.092 C13H13O2- 1 201.0921 -0.61
  203.0713 C12H11O3- 1 203.0714 -0.53
  204.0789 C12H12O3- 1 204.0792 -1.43
  208.089 C15H12O- 1 208.0894 -1.6
  210.0684 C14H10O2- 1 210.0686 -0.94
  223.0763 C15H11O2- 1 223.0765 -0.6
  227.1076 C15H15O2- 1 227.1078 -0.85
  239.1075 C16H15O2- 1 239.1078 -1.23
  241.1233 C16H17O2- 1 241.1234 -0.55
  253.1233 C17H17O2- 1 253.1234 -0.49
  255.139 C17H19O2- 2 255.1391 -0.33
  263.1074 C18H15O2- 1 263.1078 -1.46
  265.1232 C18H17O2- 1 265.1234 -0.88
  277.0865 C18H13O3- 1 277.087 -1.8
  277.1233 C19H17O2- 2 277.1234 -0.48
  279.1027 C18H15O3- 2 279.1027 0.11
  279.139 C19H19O2- 2 279.1391 -0.16
  281.1544 C19H21O2- 1 281.1547 -1.22
  289.1234 C20H17O2- 2 289.1234 0.06
  291.1024 C19H15O3- 2 291.1027 -0.95
  291.1386 C20H19O2- 1 291.1391 -1.69
  292.1104 C19H16O3- 2 292.1105 -0.35
  293.1184 C19H17O3- 2 293.1183 0.25
  293.1545 C20H21O2- 2 293.1547 -0.73
  295.1336 C19H19O3- 2 295.134 -1.11
  296.1415 C19H20O3- 2 296.1418 -1.02
  297.1495 C19H21O3- 2 297.1496 -0.26
  304.1104 C20H16O3- 2 304.1105 -0.34
  305.1184 C20H17O3- 2 305.1183 0.14
  307.1338 C20H19O3- 2 307.134 -0.45
  308.1418 C20H20O3- 2 308.1418 0.12
  309.1499 C20H21O3- 2 309.1496 0.78
  310.121 C19H18O4- 2 310.1211 -0.31
  310.1569 C20H22O3- 1 310.1574 -1.82
  311.1651 C20H23O3- 2 311.1653 -0.57
  317.1541 C22H21O2- 1 317.1547 -2
  319.1338 C21H19O3- 2 319.134 -0.5
  320.1413 C21H20O3- 2 320.1418 -1.38
  323.1287 C20H19O4- 2 323.1289 -0.5
  323.1647 C21H23O3- 1 323.1653 -1.67
  324.1365 C20H20O4- 2 324.1367 -0.55
  325.1444 C20H21O4- 2 325.1445 -0.41
  325.181 C21H25O3- 2 325.1809 0.13
  327.1402 C20H20FO3- 2 327.1402 0.07
  331.1711 C20H24FO3- 2 331.1715 -1.08
  335.1649 C22H23O3- 2 335.1653 -0.95
  337.1444 C21H21O4- 2 337.1445 -0.28
  338.1523 C21H22O4- 2 338.1524 -0.23
  339.1599 C21H23O4- 2 339.1602 -0.98
  341.1757 C21H25O4- 2 341.1758 -0.42
  343.1712 C21H24FO3- 2 343.1715 -0.92
  345.1506 C20H22FO4- 2 345.1508 -0.61
  351.1598 C22H23O4- 2 351.1602 -1.18
  352.1681 C22H24O4- 2 352.168 0.18
  353.1757 C22H25O4- 2 353.1758 -0.29
  361.1819 C21H26FO4- 2 361.1821 -0.53
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  59.0138 6592535.5 999
  71.0138 13928.3 2
  73.0295 70499.9 10
  83.0502 6661.2 1
  89.0243 6937.2 1
  99.0451 46004.9 6
  101.0243 48646.5 7
  107.0502 19368.8 2
  121.0658 73153.5 11
  123.0452 15234.6 2
  131.05 7047.4 1
  133.0658 52665.1 7
  135.0451 13906.4 2
  135.0814 7551.6 1
  137.0605 6724.2 1
  145.0658 7959.6 1
  147.0815 16534.9 2
  149.0607 22918.8 3
  151.0763 15369.9 2
  157.0657 6867.1 1
  159.0814 20667.5 3
  161.0606 16103.3 2
  165.0555 14446.9 2
  171.0815 8812 1
  172.0529 12910.7 1
  173.0607 13591.9 2
  173.097 12949.7 1
  175.0763 13330.9 2
  176.0477 14202.6 2
  177.092 11395.2 1
  185.0606 16506 2
  186.0685 10212.5 1
  187.0763 10149.7 1
  189.0556 15254.7 2
  189.0919 13141.4 1
  190.0634 11441.3 1
  191.1076 9747.5 1
  199.076 7309.4 1
  201.092 23611.5 3
  203.0713 12506 1
  204.0789 19129.3 2
  208.089 10991.9 1
  210.0684 12665.6 1
  223.0763 14337.1 2
  227.1076 7358.9 1
  239.1075 8205.7 1
  241.1233 48861.5 7
  253.1233 7756 1
  255.139 9658.9 1
  263.1074 9355.6 1
  265.1232 38964.7 5
  277.0865 14054.6 2
  277.1233 11233 1
  279.1027 20681.7 3
  279.139 13476.4 2
  281.1544 9912.1 1
  289.1234 12538 1
  291.1024 38844.6 5
  291.1386 12151.9 1
  292.1104 281049.2 42
  293.1184 23579.4 3
  293.1545 9655.2 1
  295.1336 13555.7 2
  296.1415 30741.8 4
  297.1495 6722.8 1
  304.1104 10458.7 1
  305.1184 17154.3 2
  307.1338 425058.6 64
  308.1418 18878.5 2
  309.1499 11318.5 1
  310.121 119056.2 18
  310.1569 6668.9 1
  311.1651 177790.2 26
  317.1541 6811 1
  319.1338 13568.4 2
  320.1413 10240.7 1
  323.1287 44716.7 6
  323.1647 18891.7 2
  324.1365 12089.3 1
  325.1444 362059.6 54
  325.181 26791.9 4
  327.1402 12808 1
  331.1711 10686.8 1
  335.1649 9581.4 1
  337.1444 82673.5 12
  338.1523 33079 5
  339.1599 24425.1 3
  341.1757 25611.7 3
  343.1712 19473.6 2
  345.1506 43356.8 6
  351.1598 7068.4 1
  352.1681 15656.1 2
  353.1757 716860.2 108
  361.1819 78287.7 11
//

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