ACCESSION: MSBNK-Eawag-EA261208
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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 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 9.5 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$SPLASH: splash10-05fr-0019000000-285cd2de8c812f1c5e55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0804 C8H11O+ 1 123.0804 -0.09
  147.0805 C10H11O+ 1 147.0804 0.19
  149.0959 C10H13O+ 1 149.0961 -1.15
  153.0915 C9H13O2+ 2 153.091 3.23
  159.0808 C11H11O+ 2 159.0804 2.44
  161.096 C11H13O+ 1 161.0961 -0.82
  171.0803 C12H11O+ 1 171.0804 -0.88
  173.0956 C12H13O+ 1 173.0961 -2.9
  177.0914 C11H13O2+ 2 177.091 2
  185.0957 C13H13O+ 1 185.0961 -2.39
  187.1116 C13H15O+ 1 187.1117 -0.7
  195.1017 C11H15O3+ 2 195.1016 0.87
  225.1267 C16H17O+ 1 225.1274 -3.12
  237.1275 C17H17O+ 2 237.1274 0.54
  239.1427 C17H19O+ 1 239.143 -1.35
  241.1224 C16H17O2+ 2 241.1223 0.6
  253.1217 C17H17O2+ 1 253.1223 -2.55
  255.1376 C17H19O2+ 1 255.138 -1.28
  267.1384 C18H19O2+ 2 267.138 1.59
  267.1742 C19H23O+ 2 267.1743 -0.42
  275.1436 C20H19O+ 2 275.143 2.14
  277.1584 C20H21O+ 1 277.1587 -1.12
  279.1741 C20H23O+ 2 279.1743 -0.76
  281.1901 C20H25O+ 2 281.19 0.42
  289.1585 C21H21O+ 2 289.1587 -0.49
  291.1744 C21H23O+ 2 291.1743 0.34
  295.1688 C20H23O2+ 1 295.1693 -1.41
  297.1856 C20H25O2+ 2 297.1849 2.3
  301.1588 C22H21O+ 2 301.1587 0.26
  307.1691 C21H23O2+ 2 307.1693 -0.54
  309.1852 C21H25O2+ 2 309.1849 1.05
  319.1696 C22H23O2+ 2 319.1693 0.92
  325.1801 C21H25O3+ 2 325.1798 0.98
  327.1956 C21H27O3+ 2 327.1955 0.45
  337.1799 C22H25O3+ 2 337.1798 0.35
  355.1905 C22H27O4+ 2 355.1904 0.29
  373.201 C22H29O5+ 1 373.201 0.11
  393.2068 C22H30FO5+ 1 393.2072 -0.99
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  123.0804 2571.5 8
  147.0805 11465.7 38
  149.0959 4629.7 15
  153.0915 2417.4 8
  159.0808 1763.8 5
  161.096 3125 10
  171.0803 3913 13
  173.0956 2348.5 7
  177.0914 4499.2 15
  185.0957 2990.1 10
  187.1116 2333.2 7
  195.1017 3261 10
  225.1267 3247 10
  237.1275 25783.7 86
  239.1427 3521.3 11
  241.1224 2376.7 7
  253.1217 4600.8 15
  255.1376 2891.8 9
  267.1384 4585.3 15
  267.1742 6644.3 22
  275.1436 4175 14
  277.1584 12920.9 43
  279.1741 22132.7 74
  281.1901 3506.3 11
  289.1585 2512.8 8
  291.1744 24717.9 82
  295.1688 6357.8 21
  297.1856 8692.1 29
  301.1588 9795.3 32
  307.1691 11941.2 40
  309.1852 28370.8 95
  319.1696 42331.9 142
  325.1801 16688.4 55
  327.1956 9158 30
  337.1799 80299.7 269
  355.1905 177023.3 593
  373.201 297747.9 999
  393.2068 61810.9 207
//