ACCESSION: MSBNK-Eawag-EA261207
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00tf-1910000000-e34981c957b125a39447
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.08
  79.0541 C6H7+ 1 79.0542 -1.35
  91.0543 C7H7+ 1 91.0542 0.48
  93.0701 C7H9+ 1 93.0699 2.51
  95.0855 C7H11+ 1 95.0855 -0.7
  97.0651 C6H9O+ 1 97.0648 3.08
  103.0543 C8H7+ 1 103.0542 0.61
  105.0699 C8H9+ 1 105.0699 0.51
  107.0493 C7H7O+ 1 107.0491 1.48
  107.0855 C8H11+ 1 107.0855 -0.25
  115.0541 C9H7+ 1 115.0542 -1.45
  117.0702 C9H9+ 1 117.0699 2.68
  119.0856 C9H11+ 1 119.0855 0.78
  121.0648 C8H9O+ 1 121.0648 -0.18
  128.0621 C10H8+ 1 128.0621 0.22
  129.0697 C10H9+ 1 129.0699 -0.98
  131.0495 C9H7O+ 1 131.0491 2.43
  131.0862 C10H11+ 2 131.0855 4.98
  132.0571 C9H8O+ 1 132.057 1.01
  141.0703 C11H9+ 2 141.0699 3.28
  142.0778 C11H10+ 1 142.0777 0.62
  143.0855 C11H11+ 1 143.0855 -0.47
  144.0563 C10H8O+ 1 144.057 -4.69
  145.0651 C10H9O+ 1 145.0648 2.06
  146.0728 C10H10O+ 1 146.0726 0.98
  147.0806 C10H11O+ 1 147.0804 1.21
  155.0601 C10H7N2+ 1 155.0604 -1.77
  155.0858 C12H11+ 1 155.0855 1.63
  158.0728 C11H10O+ 1 158.0726 1.04
  159.08 C11H11O+ 1 159.0804 -2.84
  161.0958 C11H13O+ 1 161.0961 -1.69
  165.0698 C13H9+ 1 165.0699 -0.53
  166.0777 C13H10+ 1 166.0777 -0.13
  167.0848 C13H11+ 1 167.0855 -4.05
  169.0649 C12H9O+ 1 169.0648 0.82
  171.08 C12H11O+ 1 171.0804 -2.81
  178.0778 C14H10+ 1 178.0777 0.44
  179.0854 C14H11+ 1 179.0855 -0.65
  181.065 C13H9O+ 1 181.0648 1.04
  181.1004 C14H13+ 1 181.1012 -4.29
  182.0724 C13H10O+ 1 182.0726 -0.97
  189.0695 C15H9+ 1 189.0699 -1.94
  190.078 C15H10+ 2 190.0777 1.46
  191.0856 C15H11+ 1 191.0855 0.54
  192.0942 C15H12+ 2 192.0934 4.21
  193.1004 C15H13+ 1 193.1012 -4.23
  194.0743 C11H11FO2+ 1 194.0738 2.63
  194.1107 C12H15FO+ 1 194.1101 2.96
  196.0883 C14H12O+ 1 196.0883 0.32
  197.0968 C14H13O+ 2 197.0961 3.44
  202.0777 C16H10+ 1 202.0777 0.19
  203.0855 C16H11+ 1 203.0855 -0.33
  207.0803 C15H11O+ 1 207.0804 -0.73
  208.0881 C15H12O+ 1 208.0883 -0.66
  209.0961 C15H13O+ 1 209.0961 0.14
  215.0847 C17H11+ 1 215.0855 -4.08
  219.0808 C16H11O+ 2 219.0804 1.68
  221.0956 C16H13O+ 1 221.0961 -2.45
  222.1043 C16H14O+ 2 222.1039 1.64
  233.0951 C17H13O+ 1 233.0961 -4.04
  246.1033 C18H14O+ 1 246.1039 -2.55
  247.1114 C18H15O+ 1 247.1117 -1.54
  248.1207 C18H16O+ 2 248.1196 4.37
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  77.0387 6840.7 186
  79.0541 8788.3 239
  91.0543 33060.6 900
  93.0701 7260.1 197
  95.0855 3293.9 89
  97.0651 2200.9 59
  103.0543 5977.3 162
  105.0699 22650.1 617
  107.0493 2750.4 74
  107.0855 5487.5 149
  115.0541 12004.5 327
  117.0702 8216 223
  119.0856 20081.9 547
  121.0648 36657.7 999
  128.0621 22635.3 616
  129.0697 9940.9 270
  131.0495 3448.7 93
  131.0862 7931.9 216
  132.0571 12065.4 328
  141.0703 12987.4 353
  142.0778 7349.7 200
  143.0855 11180 304
  144.0563 5846.6 159
  145.0651 11260.1 306
  146.0728 5049.3 137
  147.0806 17120.5 466
  155.0601 3768.2 102
  155.0858 5748.7 156
  158.0728 8937.2 243
  159.08 4488.8 122
  161.0958 3288.8 89
  165.0698 9909.3 270
  166.0777 4051.3 110
  167.0848 3311.1 90
  169.0649 3264 88
  171.08 11962.2 325
  178.0778 11515.7 313
  179.0854 17830.7 485
  181.065 5331.3 145
  181.1004 3466.2 94
  182.0724 4594.6 125
  189.0695 7219 196
  190.078 4482.1 122
  191.0856 11437.7 311
  192.0942 3176.7 86
  193.1004 4851.5 132
  194.0743 2617 71
  194.1107 3250.1 88
  196.0883 2808.1 76
  197.0968 3504.6 95
  202.0777 5270.1 143
  203.0855 5577.5 151
  207.0803 8915.4 242
  208.0881 6964.3 189
  209.0961 8703.8 237
  215.0847 4498.4 122
  219.0808 5539.6 150
  221.0956 10171.2 277
  222.1043 6742.8 183
  233.0951 6131.7 167
  246.1033 3673.5 100
  247.1114 4314 117
  248.1207 2918.1 79
//