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MassBank Record: EA261206

Dexamethasone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA261206
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-05fs-1920000000-6f1a7ac153a363c2aa73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0543 C6H7+ 1 79.0542 1.05
  81.0699 C6H9+ 1 81.0699 0.04
  91.0541 C7H7+ 1 91.0542 -1.06
  93.07 C7H9+ 1 93.0699 1.54
  95.0856 C7H11+ 1 95.0855 0.77
  105.0699 C8H9+ 1 105.0699 0.51
  107.0855 C8H11+ 1 107.0855 0.12
  109.1011 C8H13+ 1 109.1012 -0.61
  115.0539 C9H7+ 1 115.0542 -2.75
  117.0696 C9H9+ 1 117.0699 -2.62
  119.0854 C9H11+ 1 119.0855 -0.73
  121.0648 C8H9O+ 1 121.0648 -0.18
  121.1015 C9H13+ 1 121.1012 3
  128.0622 C10H8+ 1 128.0621 1.39
  129.0697 C10H9+ 1 129.0699 -1.37
  131.0856 C10H11+ 1 131.0855 0.41
  132.057 C9H8O+ 1 132.057 0.18
  133.0651 C9H9O+ 1 133.0648 2.55
  135.0803 C9H11O+ 1 135.0804 -0.82
  141.0699 C11H9+ 1 141.0699 0.38
  142.0779 C11H10+ 1 142.0777 1.04
  143.0854 C11H11+ 1 143.0855 -1.17
  144.0564 C10H8O+ 1 144.057 -3.72
  145.0648 C10H9O+ 1 145.0648 -0.22
  145.1017 C11H13+ 2 145.1012 3.26
  146.072 C10H10O+ 1 146.0726 -3.88
  147.0805 C10H11O+ 1 147.0804 0.26
  155.0603 C10H7N2+ 1 155.0604 -0.35
  155.0854 C12H11+ 1 155.0855 -0.56
  158.0726 C11H10O+ 1 158.0726 -0.23
  159.0804 C11H11O+ 1 159.0804 -0.13
  161.0959 C11H13O+ 1 161.0961 -0.94
  169.101 C13H13+ 1 169.1012 -1.28
  171.0805 C12H11O+ 1 171.0804 0.4
  173.0958 C12H13O+ 1 173.0961 -1.86
  178.0769 C14H10+ 1 178.0777 -4.5
  179.0859 C14H11+ 2 179.0855 1.86
  180.0951 C11H13FO+ 1 180.0945 3.31
  181.0646 C13H9O+ 1 181.0648 -0.89
  182.0721 C13H10O+ 1 182.0726 -2.56
  183.0798 C13H11O+ 1 183.0804 -3.67
  185.097 C13H13O+ 2 185.0961 4.75
  189.0706 C15H9+ 2 189.0699 3.98
  191.0864 C15H11+ 2 191.0855 4.67
  192.0931 C15H12+ 1 192.0934 -1.47
  193.1013 C15H13+ 1 193.1012 0.84
  194.1105 C12H15FO+ 1 194.1101 1.62
  195.0803 C14H11O+ 1 195.0804 -0.57
  196.0883 C14H12O+ 1 196.0883 -0.03
  197.0955 C14H13O+ 1 197.0961 -2.8
  203.0864 C16H11+ 2 203.0855 4.1
  204.0933 C16H12+ 1 204.0934 -0.2
  207.0804 C15H11O+ 1 207.0804 -0.25
  208.0891 C15H12O+ 2 208.0883 3.96
  209.0957 C15H13O+ 1 209.0961 -1.97
  211.112 C15H15O+ 2 211.1117 1.32
  221.0956 C16H13O+ 1 221.0961 -2.09
  222.1038 C16H14O+ 1 222.1039 -0.66
  224.1193 C16H16O+ 1 224.1196 -1.32
  233.0954 C17H13O+ 1 233.0961 -2.92
  234.1051 C17H14O+ 2 234.1039 4.97
  235.112 C17H15O+ 2 235.1117 1.27
  245.0957 C18H13O+ 1 245.0961 -1.76
  246.1032 C18H14O+ 1 246.1039 -2.91
  247.1118 C18H15O+ 2 247.1117 0.4
  248.1204 C18H16O+ 2 248.1196 3.2
  261.1268 C19H17O+ 1 261.1274 -2.34
  263.1431 C19H19O+ 2 263.143 0.07
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  77.0385 6248.1 130
  79.0543 5144.9 107
  81.0699 2450.5 51
  91.0541 21206.7 444
  93.07 10600.5 221
  95.0856 9119.6 190
  105.0699 22212.7 465
  107.0855 15813.8 331
  109.1011 5304.2 111
  115.0539 7775.7 162
  117.0696 10931.1 228
  119.0854 26848.8 562
  121.0648 44802.4 938
  121.1015 2884.9 60
  128.0622 11409.3 238
  129.0697 6881.9 144
  131.0856 11400.5 238
  132.057 7368.4 154
  133.0651 3813.5 79
  135.0803 9893.5 207
  141.0699 6641.7 139
  142.0779 6215.4 130
  143.0854 13798.7 288
  144.0564 4806.1 100
  145.0648 15550.5 325
  145.1017 4780.8 100
  146.072 5389 112
  147.0805 47707.5 999
  155.0603 2913.4 61
  155.0854 8804 184
  158.0726 12482.8 261
  159.0804 17352.2 363
  161.0959 7233 151
  169.101 2890.2 60
  171.0805 22211.6 465
  173.0958 7661.6 160
  178.0769 4937.1 103
  179.0859 12962.5 271
  180.0951 3944.8 82
  181.0646 4933.5 103
  182.0721 3967.8 83
  183.0798 4221.6 88
  185.097 6803.5 142
  189.0706 3533 73
  191.0864 6981.3 146
  192.0931 3705.7 77
  193.1013 7372.4 154
  194.1105 4021.3 84
  195.0803 8047 168
  196.0883 9233.4 193
  197.0955 7633.6 159
  203.0864 4502.8 94
  204.0933 6195.1 129
  207.0804 8325.6 174
  208.0891 9551.6 200
  209.0957 11569.3 242
  211.112 4802.9 100
  221.0956 7719.4 161
  222.1038 17714.8 370
  224.1193 2899.1 60
  233.0954 6729.4 140
  234.1051 4808.6 100
  235.112 6926.3 145
  245.0957 3538.5 74
  246.1032 3221.1 67
  247.1118 6487 135
  248.1204 3794 79
  261.1268 6251.6 130
  263.1431 5922.9 124
//

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