ACCESSION: MSBNK-Eawag-EA261204
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 9.5 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$SPLASH: splash10-00ds-0980000000-c4e88ec70fa28252f6f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.35
  93.0699 C7H9+ 1 93.0699 -0.18
  95.0856 C7H11+ 1 95.0855 0.56
  105.07 C8H9+ 1 105.0699 1.65
  107.0856 C8H11+ 1 107.0855 0.59
  109.1017 C8H13+ 1 109.1012 4.98
  119.0855 C9H11+ 1 119.0855 -0.14
  121.0648 C8H9O+ 1 121.0648 -0.09
  121.101 C9H13+ 1 121.1012 -1.54
  123.0807 C8H11O+ 1 123.0804 1.86
  125.0599 C7H9O2+ 1 125.0597 1.39
  131.0856 C10H11+ 1 131.0855 0.71
  133.0647 C9H9O+ 1 133.0648 -0.99
  133.1011 C10H13+ 1 133.1012 -0.88
  135.0805 C9H11O+ 1 135.0804 0.73
  137.0962 C9H13O+ 1 137.0961 0.86
  143.0854 C11H11+ 1 143.0855 -0.82
  145.0646 C10H9O+ 1 145.0648 -1.39
  145.101 C11H13+ 1 145.1012 -1.49
  147.0805 C10H11O+ 1 147.0804 0.33
  149.0961 C10H13O+ 1 149.0961 -0.14
  153.0909 C9H13O2+ 1 153.091 -0.56
  157.101 C12H13+ 1 157.1012 -1.06
  159.0805 C11H11O+ 1 159.0804 0.12
  161.0963 C11H13O+ 1 161.0961 1.05
  171.0805 C12H11O+ 1 171.0804 0.28
  173.0961 C12H13O+ 1 173.0961 0.22
  177.0914 C11H13O2+ 2 177.091 2.34
  181.1008 C14H13+ 1 181.1012 -2.14
  183.081 C13H11O+ 2 183.0804 2.89
  185.0959 C13H13O+ 1 185.0961 -0.98
  187.0752 C12H11O2+ 1 187.0754 -0.99
  187.1113 C13H15O+ 1 187.1117 -2.31
  195.1177 C12H16FO+ 2 195.118 -1.59
  197.0965 C14H13O+ 2 197.0961 2.02
  199.112 C14H15O+ 2 199.1117 1.5
  208.0872 C15H12O+ 1 208.0883 -4.93
  209.0962 C15H13O+ 2 209.0961 0.47
  209.132 C16H17+ 1 209.1325 -2.19
  211.112 C15H15O+ 2 211.1117 1.27
  212.1193 C15H16O+ 1 212.1196 -1.21
  213.1278 C15H17O+ 2 213.1274 1.96
  219.117 C17H15+ 2 219.1168 0.7
  221.096 C16H13O+ 1 221.0961 -0.23
  221.1325 C17H17+ 2 221.1325 0.24
  222.1036 C16H14O+ 1 222.1039 -1.56
  223.112 C16H15O+ 2 223.1117 1.25
  225.1272 C16H17O+ 1 225.1274 -0.81
  227.1432 C16H19O+ 2 227.143 0.87
  235.1118 C17H15O+ 2 235.1117 0.04
  237.1272 C17H17O+ 1 237.1274 -1.02
  239.1428 C17H19O+ 1 239.143 -1.22
  241.1226 C16H17O2+ 2 241.1223 1.14
  248.1198 C18H16O+ 2 248.1196 0.98
  249.1277 C18H17O+ 2 249.1274 1.2
  251.1434 C18H19O+ 2 251.143 1.59
  253.1217 C17H17O2+ 1 253.1223 -2.28
  253.1581 C18H21O+ 1 253.1587 -2.3
  261.1271 C19H17O+ 1 261.1274 -1.27
  262.134 C19H18O+ 1 262.1352 -4.68
  263.143 C19H19O+ 2 263.143 -0.01
  265.1578 C19H21O+ 1 265.1587 -3.48
  267.1373 C18H19O2+ 1 267.138 -2.61
  274.1377 C17H19FO2+ 1 274.1364 4.93
  275.1405 C12H20FN2O4+ 1 275.1402 1.23
  276.1503 C20H20O+ 1 276.1509 -2.16
  277.158 C20H21O+ 1 277.1587 -2.42
  278.1665 C20H22O+ 2 278.1665 0.08
  279.1744 C20H23O+ 2 279.1743 0.07
  286.1356 C21H18O+ 2 286.1352 1.51
  289.16 C21H21O+ 2 289.1587 4.59
  291.1744 C21H23O+ 2 291.1743 0.03
  295.1705 C20H23O2+ 2 295.1693 4.25
  301.1587 C22H21O+ 2 301.1587 0.13
  319.1698 C22H23O2+ 2 319.1693 1.58
  325.1805 C21H25O3+ 2 325.1798 1.93
  337.1797 C22H25O3+ 2 337.1798 -0.27
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  91.0543 3390.9 33
  93.0699 8676.1 84
  95.0856 10935.4 106
  105.07 5831.3 56
  107.0856 22238.5 216
  109.1017 6971.5 67
  119.0855 15189.9 148
  121.0648 28685.3 279
  121.101 9796.8 95
  123.0807 7068.1 68
  125.0599 7912.6 77
  131.0856 13988.2 136
  133.0647 4544.4 44
  133.1011 6366.6 62
  135.0805 26141.4 254
  137.0962 7185.4 70
  143.0854 6854.6 66
  145.0646 8396.6 81
  145.101 4718.3 45
  147.0805 102499.4 999
  149.0961 10850.1 105
  153.0909 4948.8 48
  157.101 4634.3 45
  159.0805 23099.1 225
  161.0963 14871.3 144
  171.0805 48565.1 473
  173.0961 27129.5 264
  177.0914 5264.8 51
  181.1008 2850.2 27
  183.081 3800.8 37
  185.0959 18931.8 184
  187.0752 10616.2 103
  187.1113 11162.6 108
  195.1177 3525.5 34
  197.0965 14774.2 143
  199.112 7726.6 75
  208.0872 3350.4 32
  209.0962 9674.9 94
  209.132 8481.6 82
  211.112 21509.8 209
  212.1193 4026 39
  213.1278 15544.8 151
  219.117 6377.5 62
  221.096 9201.1 89
  221.1325 3450.1 33
  222.1036 15280.2 148
  223.112 23267.3 226
  225.1272 15025.3 146
  227.1432 11029.7 107
  235.1118 21346 208
  237.1272 61356.8 598
  239.1428 25824.3 251
  241.1226 6846.7 66
  248.1198 6229.7 60
  249.1277 7998.5 77
  251.1434 7767.6 75
  253.1217 7601.8 74
  253.1581 5948.2 57
  261.1271 8069.1 78
  262.134 9669.2 94
  263.143 26047.8 253
  265.1578 3529.6 34
  267.1373 6970.2 67
  274.1377 2980.8 29
  275.1405 5367.1 52
  276.1503 6635.5 64
  277.158 17027.8 165
  278.1665 14663.6 142
  279.1744 31200.9 304
  286.1356 5138.3 50
  289.16 3534.2 34
  291.1744 10719 104
  295.1705 4223.9 41
  301.1587 6043.6 58
  319.1698 6468.9 63
  325.1805 3290.3 32
  337.1797 3062.5 29
//