ACCESSION: MSBNK-Eawag-EA261213
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-05dm-1920000000-0f41e220b5d3d1abe699
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.04
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 -0.97
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0855 C7H11+ 1 95.0855 -0.07
  103.0541 C8H7+ 1 103.0542 -1.23
  105.0698 C8H9+ 1 105.0699 -0.63
  107.0489 C7H7O+ 1 107.0491 -2.07
  107.0854 C8H11+ 1 107.0855 -1.46
  115.0539 C9H7+ 1 115.0542 -2.84
  117.07 C9H9+ 1 117.0699 0.71
  119.0855 C9H11+ 1 119.0855 -0.31
  121.0647 C8H9O+ 1 121.0648 -0.67
  128.0619 C10H8+ 1 128.0621 -1.18
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0855 C10H11+ 1 131.0855 -0.43
  132.057 C9H8O+ 1 132.057 -0.12
  133.065 C9H9O+ 1 133.0648 1.19
  135.0801 C9H11O+ 1 135.0804 -2.45
  141.0699 C11H9+ 1 141.0699 0.24
  142.0777 C11H10+ 1 142.0777 -0.22
  143.0854 C11H11+ 1 143.0855 -0.89
  144.0569 C10H8O+ 1 144.057 -0.53
  145.0648 C10H9O+ 1 145.0648 -0.22
  146.0727 C10H10O+ 1 146.0726 0.37
  147.0803 C10H11O+ 1 147.0804 -0.83
  155.06 C10H7N2+ 1 155.0604 -2.67
  155.086 C12H11+ 2 155.0855 3.12
  158.0728 C11H10O+ 1 158.0726 1.35
  159.0804 C11H11O+ 1 159.0804 -0.2
  165.07 C13H9+ 1 165.0699 0.57
  166.0778 C13H10+ 1 166.0777 0.65
  167.0851 C13H11+ 1 167.0855 -2.37
  169.0649 C12H9O+ 1 169.0648 0.76
  169.1016 C13H13+ 2 169.1012 2.21
  171.0803 C12H11O+ 1 171.0804 -0.59
  178.0777 C14H10+ 1 178.0777 -0.23
  179.0856 C14H11+ 1 179.0855 0.13
  181.0649 C13H9O+ 1 181.0648 0.77
  182.0721 C13H10O+ 1 182.0726 -2.62
  183.08 C13H11O+ 1 183.0804 -2.25
  185.0963 C13H13O+ 1 185.0961 0.96
  189.0696 C15H9+ 1 189.0699 -1.3
  190.0778 C15H10+ 1 190.0777 0.62
  191.0854 C15H11+ 1 191.0855 -0.72
  192.0933 C15H12+ 1 192.0934 -0.53
  194.0732 C11H11FO2+ 2 194.0738 -2.88
  194.1087 C15H14+ 1 194.109 -1.3
  195.0801 C14H11O+ 1 195.0804 -1.6
  196.0884 C14H12O+ 1 196.0883 0.58
  202.0774 C16H10+ 1 202.0777 -1.3
  203.0854 C16H11+ 1 203.0855 -0.53
  204.0935 C16H12+ 2 204.0934 0.73
  207.0805 C15H11O+ 1 207.0804 0.38
  208.088 C15H12O+ 1 208.0883 -1.28
  209.096 C15H13O+ 1 209.0961 -0.25
  215.0849 C17H11+ 1 215.0855 -2.82
  221.0958 C16H13O+ 1 221.0961 -1.27
  222.1034 C16H14O+ 1 222.1039 -2.55
  223.1118 C16H15O+ 2 223.1117 0.31
  233.0959 C17H13O+ 1 233.0961 -0.95
  235.1114 C17H15O+ 1 235.1117 -1.5
  245.0958 C18H13O+ 1 245.0961 -1.35
  247.1119 C18H15O+ 2 247.1117 0.8
  248.1173 C10H17FN2O4+ 1 248.1167 2.63
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  67.0541 1674 79
  77.0385 3373.6 159
  79.0542 4936.9 233
  91.0542 20501.2 968
  93.0699 4507.9 212
  95.0855 2006.3 94
  103.0541 2291.8 108
  105.0698 11753 555
  107.0489 2789.4 131
  107.0854 3510.8 165
  115.0539 4460.1 210
  117.07 3229.3 152
  119.0855 11666.4 550
  121.0647 21154.2 999
  128.0619 14872.3 702
  129.0698 5306.8 250
  131.0855 2332.2 110
  132.057 8302.7 392
  133.065 1724.3 81
  135.0801 1986.4 93
  141.0699 4914.8 232
  142.0777 5053.6 238
  143.0854 6151 290
  144.0569 4864.5 229
  145.0648 9459.4 446
  146.0727 2462.5 116
  147.0803 10798.2 509
  155.06 3831.6 180
  155.086 2529.9 119
  158.0728 7326.7 345
  159.0804 3625.7 171
  165.07 6304.2 297
  166.0778 3078.5 145
  167.0851 2418.5 114
  169.0649 3273.3 154
  169.1016 1917.2 90
  171.0803 5104 241
  178.0777 7285.3 344
  179.0856 8865.9 418
  181.0649 5087.2 240
  182.0721 2555.6 120
  183.08 2776.5 131
  185.0963 2436.8 115
  189.0696 3841.8 181
  190.0778 2991.7 141
  191.0854 4894.7 231
  192.0933 3286.7 155
  194.0732 2204.1 104
  194.1087 2261.5 106
  195.0801 3590.8 169
  196.0884 3046.8 143
  202.0774 3716.3 175
  203.0854 4054.3 191
  204.0935 2221.5 104
  207.0805 4799 226
  208.088 5323.9 251
  209.096 6248 295
  215.0849 3721 175
  221.0958 5591.9 264
  222.1034 3127.4 147
  223.1118 2463.9 116
  233.0959 3240.6 153
  235.1114 2117.4 99
  245.0958 2039.3 96
  247.1119 2619.1 123
  248.1173 1965.2 92
//