ACCESSION: EA261203
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; 30%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 5541
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 393.2084
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  147.0803 1 C10H11O+ 147.0804 -0.96
  161.0972 1 C8H14FO2+ 161.0972 -0.09
  171.0803 1 C12H11O+ 171.0804 -0.71
  173.0968 1 C12H13O+ 173.0961 4.27
  185.0957 1 C13H13O+ 185.0961 -2.33
  223.112 1 C16H15O+ 223.1117 1.02
  237.1273 1 C17H17O+ 237.1274 -0.34
  239.1432 1 C17H19O+ 239.143 0.87
  277.1579 1 C20H21O+ 277.1587 -3
  279.1753 1 C20H23O+ 279.1743 3.25
  291.1729 1 C21H23O+ 291.1743 -4.99
  295.1689 1 C20H23O2+ 295.1693 -1.34
  301.1573 1 C22H21O+ 301.1587 -4.52
  309.1817 1 C13H26FN2O5+ 309.182 -0.99
  319.1693 1 C22H23O2+ 319.1693 0.2
  337.1796 1 C22H25O3+ 337.1798 -0.57
  355.191 1 C19H28FO5+ 355.1915 -1.49
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  147.0803 15940.2 894
  161.0972 3011.3 168
  171.0803 6347 355
  173.0968 5189 291
  185.0957 4606.3 258
  223.112 4174.4 234
  237.1273 15029 842
  239.1432 5357.2 300
  277.1579 4769.8 267
  279.1753 12414.2 696
  291.1729 8719.9 489
  295.1689 4470.9 250
  301.1573 3395 190
  309.1817 5445.7 305
  319.1693 8586.1 481
  337.1796 11008.3 617
  355.191 17810.9 999
