ACCESSION: EA261204
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  95.0858 1 C7H11+ 95.0855 3.19
  107.0859 1 C8H11+ 107.0855 3.49
  119.0851 1 C9H11+ 119.0855 -3.33
  121.0645 1 C8H9O+ 121.0648 -2.08
  147.0805 1 C10H11O+ 147.0804 0.19
  159.0805 1 C11H11O+ 159.0804 0.37
  161.0968 1 C8H14FO2+ 161.0972 -2.88
  171.0807 1 C12H11O+ 171.0804 1.39
  173.0961 1 C12H13O+ 173.0961 -0.12
  223.1126 1 C16H15O+ 223.1117 3.85
  237.1269 1 C17H17O+ 237.1274 -2.07
  239.1427 1 C17H19O+ 239.143 -1.64
  279.1756 1 C20H23O+ 279.1743 4.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  95.0858 5153.8 295
  107.0859 4634.7 266
  119.0851 3182 182
  121.0645 4510.3 258
  147.0805 17405.7 999
  159.0805 3937.4 225
  161.0968 5254.6 301
  171.0807 9044.6 519
  173.0961 3550.8 203
  223.1126 5264.4 302
  237.1269 12766.8 732
  239.1427 5995.9 344
  279.1756 5792.4 332
