ACCESSION: EA261209
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; 30%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  107.0856 1 C8H11+ 107.0855 1.06
  135.0804 1 C9H11O+ 135.0804 -0.45
  147.0803 1 C10H11O+ 147.0804 -1.1
  173.0961 1 C12H13O+ 173.0961 0.16
  185.0957 1 C13H13O+ 185.0961 -1.9
  237.127 1 C17H17O+ 237.1274 -1.48
  239.1427 1 C17H19O+ 239.143 -1.35
  277.1594 1 C20H21O+ 277.1587 2.52
  279.1747 1 C20H23O+ 279.1743 1.18
  291.1741 1 C21H23O+ 291.1743 -0.69
  309.1835 1 C21H25O2+ 309.1849 -4.65
  319.1695 1 C22H23O2+ 319.1693 0.86
  337.1807 1 C22H25O3+ 337.1798 2.7
  353.0881 1 C19H15NO6+ 353.0894 -3.68
  355.1903 1 C22H27O4+ 355.1904 -0.3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0856 2144.2 181
  135.0804 2274.7 192
  147.0803 8102 687
  173.0961 3467.7 294
  185.0957 3164.9 268
  237.127 11777.1 999
  239.1427 2602.3 220
  277.1594 2666.5 226
  279.1747 5244.1 444
  291.1741 6854.2 581
  309.1835 3406.8 288
  319.1695 6145.2 521
  337.1807 4535.8 384
  353.0881 2428.8 206
  355.1903 7801.3 661
