ACCESSION: MSBNK-Eawag-EA261201
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 7500
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$SPLASH: splash10-00di-0009000000-ecbabc9fe90444b14afe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0801 C10H11O+ 1 147.0804 -2.39
  173.0963 C12H13O+ 1 173.0961 1.09
  177.0905 C11H13O2+ 1 177.091 -2.97
  185.0967 C13H13O+ 2 185.0961 3.18
  187.1112 C13H15O+ 1 187.1117 -2.79
  197.0962 C14H13O+ 1 197.0961 0.45
  211.1118 C15H15O+ 1 211.1117 0.09
  225.1265 C16H17O+ 1 225.1274 -4.05
  235.1113 C17H15O+ 1 235.1117 -1.84
  237.1271 C17H17O+ 1 237.1274 -1.31
  249.1262 C18H17O+ 1 249.1274 -4.7
  253.1221 C17H17O2+ 1 253.1223 -0.81
  261.1251 C11H18FN2O4+ 1 261.1245 2.21
  263.1418 C19H19O+ 1 263.143 -4.68
  267.1371 C18H19O2+ 1 267.138 -3.17
  267.1742 C19H23O+ 2 267.1743 -0.34
  275.1423 C20H19O+ 1 275.143 -2.84
  277.1582 C20H21O+ 1 277.1587 -1.85
  279.1742 C20H23O+ 2 279.1743 -0.47
  281.1907 C20H25O+ 2 281.19 2.59
  289.1582 C21H21O+ 1 289.1587 -1.8
  291.1742 C21H23O+ 2 291.1743 -0.32
  295.1689 C20H23O2+ 1 295.1693 -1.31
  297.1846 C20H25O2+ 1 297.1849 -1.17
  301.1581 C22H21O+ 1 301.1587 -1.96
  307.1695 C21H23O2+ 2 307.1693 0.76
  309.1847 C21H25O2+ 2 309.1849 -0.57
  319.1694 C22H23O2+ 2 319.1693 0.48
  325.1799 C21H25O3+ 2 325.1798 0.24
  327.1947 C21H27O3+ 1 327.1955 -2.39
  337.1798 C22H25O3+ 2 337.1798 0.03
  343.1905 C21H27O4+ 2 343.1904 0.36
  355.1904 C22H27O4+ 2 355.1904 -0.04
  373.2008 C22H29O5+ 1 373.201 -0.43
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  147.0801 10549.7 7
  173.0963 4533.3 3
  177.0905 5207.9 3
  185.0967 8941.4 6
  187.1112 2340.8 1
  197.0962 4014.8 2
  211.1118 6943.8 4
  225.1265 5408.1 3
  235.1113 4957.7 3
  237.1271 38510.8 26
  249.1262 2281 1
  253.1221 11255.1 7
  261.1251 5178.3 3
  263.1418 3502.1 2
  267.1371 6224.8 4
  267.1742 30442.2 21
  275.1423 15162 10
  277.1582 22070.9 15
  279.1742 22463.9 15
  281.1907 6242 4
  289.1582 9643.4 6
  291.1742 66520.6 46
  295.1689 13142.4 9
  297.1846 16454.9 11
  301.1581 22016.7 15
  307.1695 33103.8 22
  309.1847 96388.7 66
  319.1694 138451.1 95
  325.1799 79187.5 54
  327.1947 19303 13
  337.1798 227660 157
  343.1905 38187.7 26
  355.1904 508145.7 351
  373.2008 1442957 999
//