ACCESSION: MSBNK-Eawag-EA261202
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 15%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-05fr-0019000000-4161bdd8f3deed25b9bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0852 C8H11+ 1 107.0855 -3.43
  135.0798 C9H11O+ 1 135.0804 -4.38
  147.0805 C10H11O+ 1 147.0804 0.13
  149.0956 C10H13O+ 1 149.0961 -3.23
  171.081 C12H11O+ 2 171.0804 3.38
  173.0959 C12H13O+ 1 173.0961 -1.22
  177.0909 C11H13O2+ 1 177.091 -0.32
  185.0962 C13H13O+ 1 185.0961 0.64
  235.111 C17H15O+ 1 235.1117 -3.03
  237.1275 C17H17O+ 2 237.1274 0.25
  239.1427 C17H19O+ 1 239.143 -1.64
  253.1224 C17H17O2+ 2 253.1223 0.37
  255.1381 C17H19O2+ 2 255.138 0.52
  261.1256 C11H18FN2O4+ 1 261.1245 4.28
  263.1428 C19H19O+ 1 263.143 -1.07
  267.1393 C18H19O2+ 2 267.138 4.88
  267.175 C19H23O+ 2 267.1743 2.28
  275.1438 C20H19O+ 2 275.143 2.68
  277.1582 C20H21O+ 1 277.1587 -1.74
  279.1745 C20H23O+ 2 279.1743 0.53
  289.1594 C21H21O+ 2 289.1587 2.45
  291.1742 C21H23O+ 2 291.1743 -0.52
  295.1699 C20H23O2+ 2 295.1693 2.04
  297.1845 C20H25O2+ 1 297.1849 -1.37
  301.1586 C22H21O+ 2 301.1587 -0.27
  307.169 C21H23O2+ 2 307.1693 -0.77
  309.1854 C21H25O2+ 2 309.1849 1.63
  319.1693 C22H23O2+ 2 319.1693 0.2
  325.1791 C21H25O3+ 1 325.1798 -2.37
  327.1959 C21H27O3+ 2 327.1955 1.43
  337.1802 C22H25O3+ 2 337.1798 1.12
  343.1898 C21H27O4+ 1 343.1904 -1.77
  355.1904 C22H27O4+ 2 355.1904 0.07
  373.2009 C22H29O5+ 1 373.201 -0.08
  393.209 C22H30FO5+ 1 393.2072 4.66
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  107.0852 4788.1 12
  135.0798 3074.6 7
  147.0805 15484.7 39
  149.0956 3690.2 9
  171.081 3390.5 8
  173.0959 4159.3 10
  177.0909 8889.1 22
  185.0962 8450.1 21
  235.111 3797.7 9
  237.1275 33914.1 86
  239.1427 5907.5 15
  253.1224 6574.4 16
  255.1381 3570.4 9
  261.1256 3249.6 8
  263.1428 3147.8 8
  267.1393 5699 14
  267.175 7792.8 19
  275.1438 9042.4 23
  277.1582 15561.3 39
  279.1745 27502 70
  289.1594 6421 16
  291.1742 30220.6 77
  295.1699 7656 19
  297.1845 10489.1 26
  301.1586 13410.4 34
  307.169 18559.2 47
  309.1854 41732.5 106
  319.1693 64589.8 164
  325.1791 22940.2 58
  327.1959 15353.9 39
  337.1802 100702.7 256
  343.1898 5821.5 14
  355.1904 238534.4 608
  373.2009 391608.7 999
  393.209 62031.7 158
//