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MassBank Record: EA261210

Dexamethasone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: EA261210
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00ds-0980000000-ff265e4738c79efad9e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0699 C7H9+ 1 93.0699 0.25
  95.0488 C6H7O+ 1 95.0491 -3.49
  95.0855 C7H11+ 1 95.0855 -0.49
  97.0646 C6H9O+ 1 97.0648 -1.97
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0855 C8H11+ 1 107.0855 -0.34
  109.1011 C8H13+ 1 109.1012 -0.61
  119.0855 C9H11+ 1 119.0855 -0.14
  121.0649 C8H9O+ 1 121.0648 0.48
  121.101 C9H13+ 1 121.1012 -1.13
  123.0807 C8H11O+ 1 123.0804 1.94
  125.0594 C7H9O2+ 1 125.0597 -2.77
  131.0854 C10H11+ 1 131.0855 -0.66
  133.0651 C9H9O+ 1 133.0648 2.17
  133.1013 C10H13+ 1 133.1012 0.7
  135.0804 C9H11O+ 1 135.0804 -0.31
  137.0961 C9H13O+ 1 137.0961 0.35
  143.0857 C11H11+ 1 143.0855 1.21
  145.065 C10H9O+ 1 145.0648 1.09
  145.1009 C11H13+ 1 145.1012 -1.84
  147.0804 C10H11O+ 1 147.0804 -0.42
  149.0961 C10H13O+ 1 149.0961 -0.14
  153.0908 C9H13O2+ 1 153.091 -1.15
  159.0803 C11H11O+ 1 159.0804 -0.64
  161.0962 C11H13O+ 1 161.0961 0.86
  171.0804 C12H11O+ 1 171.0804 -0.13
  173.096 C12H13O+ 1 173.0961 -0.53
  175.1116 C12H15O+ 1 175.1117 -0.92
  177.0912 C11H13O2+ 1 177.091 0.87
  183.0801 C13H11O+ 1 183.0804 -1.7
  185.0961 C13H13O+ 1 185.0961 -0.01
  187.075 C12H11O2+ 1 187.0754 -2.06
  187.1118 C13H15O+ 1 187.1117 0.05
  193.1012 C15H13+ 1 193.1012 -0.04
  196.089 C14H12O+ 2 196.0883 3.69
  197.0961 C14H13O+ 1 197.0961 0.3
  199.1112 C14H15O+ 1 199.1117 -2.67
  209.0961 C15H13O+ 1 209.0961 -0.1
  209.132 C16H17+ 1 209.1325 -2.42
  210.1038 C15H14O+ 1 210.1039 -0.51
  211.1117 C15H15O+ 1 211.1117 -0.01
  212.119 C15H16O+ 1 212.1196 -2.58
  213.1272 C15H17O+ 1 213.1274 -1.13
  215.1062 C14H15O2+ 1 215.1067 -1.98
  219.1167 C17H15+ 1 219.1168 -0.53
  221.0957 C16H13O+ 1 221.0961 -1.59
  222.1037 C16H14O+ 1 222.1039 -0.93
  223.1114 C16H15O+ 1 223.1117 -1.67
  224.1189 C16H16O+ 1 224.1196 -3.11
  225.1272 C16H17O+ 1 225.1274 -0.98
  227.1424 C16H19O+ 1 227.143 -2.96
  234.1034 C17H14O+ 1 234.1039 -2.21
  235.1116 C17H15O+ 1 235.1117 -0.69
  237.1272 C17H17O+ 1 237.1274 -0.64
  239.1429 C17H19O+ 1 239.143 -0.47
  241.1225 C16H17O2+ 2 241.1223 0.89
  248.1198 C18H16O+ 2 248.1196 1.1
  249.1273 C18H17O+ 2 249.1274 -0.25
  251.1436 C18H19O+ 2 251.143 2.26
  253.1224 C17H17O2+ 2 253.1223 0.21
  253.1579 C18H21O+ 1 253.1587 -3.25
  255.1382 C17H19O2+ 2 255.138 1.03
  261.1275 C19H17O+ 2 261.1274 0.53
  262.1344 C19H18O+ 1 262.1352 -2.96
  263.1428 C19H19O+ 1 263.143 -0.92
  274.1364 C17H19FO2+ 2 274.1364 0.11
  275.1413 C12H20FN2O4+ 1 275.1402 4.32
  276.15 C20H20O+ 1 276.1509 -3.07
  277.1585 C20H21O+ 2 277.1587 -0.55
  278.1664 C20H22O+ 2 278.1665 -0.49
  279.1743 C20H23O+ 2 279.1743 -0.19
  286.1349 C21H18O+ 1 286.1352 -1.14
  289.1584 C21H21O+ 1 289.1587 -1.08
  291.1743 C21H23O+ 2 291.1743 -0.07
  301.1583 C22H21O+ 2 301.1587 -1.2
  307.1699 C21H23O2+ 2 307.1693 2.06
  319.1697 C22H23O2+ 2 319.1693 1.33
  393.2085 C22H30FO5+ 1 393.2072 3.39
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  93.0699 7820.4 137
  95.0488 1988.1 35
  95.0855 7139.3 125
  97.0646 2456.3 43
  105.0699 3361.2 59
  107.0855 16307.2 287
  109.1011 3354.7 59
  119.0855 9969.2 175
  121.0649 15500.6 273
  121.101 7753.9 136
  123.0807 4129 72
  125.0594 3787.9 66
  131.0854 7161.7 126
  133.0651 5089.9 89
  133.1013 3088 54
  135.0804 15811.2 278
  137.0961 3357.1 59
  143.0857 3228.9 56
  145.065 4815.9 84
  145.1009 2962.7 52
  147.0804 56715 999
  149.0961 8435.6 148
  153.0908 3616.9 63
  159.0803 14149.9 249
  161.0962 9937.5 175
  171.0804 24115.6 424
  173.096 16618.2 292
  175.1116 1790 31
  177.0912 2916.5 51
  183.0801 2269.4 39
  185.0961 11441.4 201
  187.075 5509.7 97
  187.1118 6169.3 108
  193.1012 2473.2 43
  196.089 2572.8 45
  197.0961 10484.9 184
  199.1112 4232.1 74
  209.0961 6201.1 109
  209.132 3908 68
  210.1038 2216.1 39
  211.1117 12624.7 222
  212.119 2676.6 47
  213.1272 8424.2 148
  215.1062 2986.1 52
  219.1167 6065.2 106
  221.0957 5276.5 92
  222.1037 10032.3 176
  223.1114 15300.5 269
  224.1189 4368.2 76
  225.1272 6057.6 106
  227.1424 5569 98
  234.1034 2284.3 40
  235.1116 9254.7 163
  237.1272 36052.2 635
  239.1429 13499.4 237
  241.1225 5789.6 101
  248.1198 1964.4 34
  249.1273 6539 115
  251.1436 4692.2 82
  253.1224 5170.9 91
  253.1579 3945 69
  255.1382 3888.7 68
  261.1275 5930.7 104
  262.1344 6150.4 108
  263.1428 15842.4 279
  274.1364 2394.3 42
  275.1413 3037.3 53
  276.15 4516.8 79
  277.1585 12283.8 216
  278.1664 10555.6 185
  279.1743 16560.1 291
  286.1349 2355.5 41
  289.1584 6007 105
  291.1743 8105.1 142
  301.1583 2772.6 48
  307.1699 3732.7 65
  319.1697 5487.9 96
  393.2085 2869.2 50
//

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