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MassBank Record: EA261214

Dexamethasone; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

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

ACCESSION: EA261214
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2612

CH$NAME: Dexamethasone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.1999
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS 50-02-2
CH$LINK: CHEBI 41879
CH$LINK: KEGG D00292
CH$LINK: PUBCHEM CID:5743
CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N
CH$LINK: CHEMSPIDER 5541
CH$LINK: COMPTOX DTXSID3020384

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 393.2068
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-0009000000-cf986616b1138d5569c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0959 C12H13O+ 1 173.0961 -1.22
  185.0958 C13H13O+ 1 185.0961 -1.79
  195.1017 C11H15O3+ 1 195.1016 0.61
  209.0959 C15H13O+ 1 209.0961 -0.96
  211.1112 C15H15O+ 1 211.1117 -2.61
  223.1122 C16H15O+ 2 223.1117 1.83
  225.1272 C16H17O+ 1 225.1274 -0.72
  237.1272 C17H17O+ 1 237.1274 -0.68
  239.1441 C17H19O+ 2 239.143 4.47
  253.1221 C17H17O2+ 1 253.1223 -0.74
  267.1378 C18H19O2+ 2 267.138 -0.7
  267.174 C19H23O+ 1 267.1743 -1.13
  275.1436 C20H19O+ 2 275.143 1.88
  277.1588 C20H21O+ 2 277.1587 0.54
  279.174 C20H23O+ 1 279.1743 -1.26
  289.1581 C21H21O+ 1 289.1587 -2.12
  291.1742 C21H23O+ 2 291.1743 -0.49
  295.1687 C20H23O2+ 1 295.1693 -1.78
  297.185 C20H25O2+ 2 297.1849 0.31
  301.1586 C22H21O+ 2 301.1587 -0.44
  307.1692 C21H23O2+ 2 307.1693 -0.09
  309.1847 C21H25O2+ 2 309.1849 -0.54
  319.1691 C22H23O2+ 2 319.1693 -0.43
  325.1796 C21H25O3+ 2 325.1798 -0.59
  327.1961 C21H27O3+ 2 327.1955 1.86
  337.1796 C22H25O3+ 2 337.1798 -0.54
  343.1902 C21H27O4+ 2 343.1904 -0.48
  355.1902 C22H27O4+ 2 355.1904 -0.55
  373.2007 C22H29O5+ 1 373.201 -0.75
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  173.0959 2915.6 4
  185.0958 4095.5 5
  195.1017 2429.2 3
  209.0959 1977.9 2
  211.1112 2508.6 3
  223.1122 2011.7 2
  225.1272 3783.2 5
  237.1272 16067.5 22
  239.1441 2807.3 3
  253.1221 4144.1 5
  267.1378 4202.4 5
  267.174 17445.9 24
  275.1436 4960.1 6
  277.1588 12457.4 17
  279.174 10342.5 14
  289.1581 4886.1 6
  291.1742 38278.6 53
  295.1687 6524.9 9
  297.185 3979.5 5
  301.1586 13655.1 19
  307.1692 13918.1 19
  309.1847 39266.8 55
  319.1691 67922.2 95
  325.1796 38851.1 54
  327.1961 7694.5 10
  337.1796 113165 158
  343.1902 16990.2 23
  355.1902 232935.5 326
  373.2007 712626.6 999
//

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