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MassBank Record: MSBNK-Eawag-EA261203

Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA261203
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-002r-0594000000-bf4495b7906d53ad019d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0857 C7H11+ 1 95.0855 1.82
  97.0648 C6H9O+ 1 97.0648 -0.43
  107.0856 C8H11+ 1 107.0855 0.68
  109.0645 C7H9O+ 1 109.0648 -2.95
  119.0854 C9H11+ 1 119.0855 -0.9
  121.0647 C8H9O+ 1 121.0648 -1.17
  121.1013 C9H13+ 1 121.1012 1.43
  123.0804 C8H11O+ 1 123.0804 -0.66
  125.0594 C7H9O2+ 1 125.0597 -2.37
  131.0856 C10H11+ 1 131.0855 0.18
  133.1016 C10H13+ 1 133.1012 3.25
  135.0802 C9H11O+ 1 135.0804 -1.79
  137.0962 C9H13O+ 1 137.0961 0.57
  147.0804 C10H11O+ 1 147.0804 -0.21
  149.096 C10H13O+ 1 149.0961 -0.41
  153.0906 C9H13O2+ 1 153.091 -2.65
  159.0801 C11H11O+ 1 159.0804 -2.15
  161.0959 C11H13O+ 1 161.0961 -1.19
  167.1067 C10H15O2+ 1 167.1067 0.32
  171.0804 C12H11O+ 1 171.0804 -0.13
  173.0961 C12H13O+ 1 173.0961 -0.07
  177.0908 C11H13O2+ 1 177.091 -1.39
  185.0962 C13H13O+ 1 185.0961 0.48
  187.0745 C12H11O2+ 1 187.0754 -4.79
  187.1117 C13H15O+ 1 187.1117 -0.01
  197.0954 C14H13O+ 1 197.0961 -3.56
  199.1125 C14H15O+ 2 199.1117 3.86
  209.0965 C15H13O+ 2 209.0961 1.95
  211.1122 C15H15O+ 2 211.1117 2.08
  213.127 C15H17O+ 1 213.1274 -1.74
  215.107 C14H15O2+ 2 215.1067 1.55
  223.1122 C16H15O+ 2 223.1117 2.05
  225.1271 C16H17O+ 1 225.1274 -1.3
  227.1427 C16H19O+ 1 227.143 -1.46
  235.1112 C17H15O+ 1 235.1117 -2.35
  237.1274 C17H17O+ 2 237.1274 -0.13
  239.1065 C16H15O2+ 1 239.1067 -0.61
  239.1429 C17H19O+ 1 239.143 -0.55
  241.1214 C16H17O2+ 1 241.1223 -3.72
  249.1277 C18H17O+ 2 249.1274 1.44
  251.1428 C18H19O+ 1 251.143 -0.96
  253.1225 C17H17O2+ 2 253.1223 0.81
  253.1582 C18H21O+ 1 253.1587 -1.9
  255.137 C17H19O2+ 1 255.138 -3.75
  261.1251 C11H18FN2O4+ 1 261.1245 2.18
  263.1438 C19H19O+ 2 263.143 3.07
  265.1582 C19H21O+ 1 265.1587 -1.85
  267.1375 C18H19O2+ 1 267.138 -1.9
  267.175 C19H23O+ 2 267.1743 2.54
  275.1427 C20H19O+ 1 275.143 -1.1
  277.1586 C20H21O+ 2 277.1587 -0.44
  278.1666 C20H22O+ 2 278.1665 0.37
  279.1743 C20H23O+ 2 279.1743 -0.29
  281.1535 C19H21O2+ 2 281.1536 -0.38
  281.1893 C20H25O+ 1 281.19 -2.42
  286.1348 C21H18O+ 1 286.1352 -1.6
  289.1599 C21H21O+ 2 289.1587 4.01
  291.1748 C21H23O+ 2 291.1743 1.61
  295.1696 C20H23O2+ 2 295.1693 1.06
  297.185 C20H25O2+ 2 297.1849 0.38
  301.1589 C22H21O+ 2 301.1587 0.79
  307.1685 C21H23O2+ 1 307.1693 -2.43
  309.1843 C21H25O2+ 1 309.1849 -1.8
  325.1791 C21H25O3+ 1 325.1798 -2.13
  327.194 C21H27O3+ 1 327.1955 -4.56
  337.1801 C22H25O3+ 2 337.1798 0.71
  355.1903 C22H27O4+ 2 355.1904 -0.16
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  95.0857 7778.6 91
  97.0648 4116.2 48
  107.0856 13300.2 157
  109.0645 2358.3 27
  119.0854 6558.6 77
  121.0647 10985.9 129
  121.1013 8033.1 94
  123.0804 4504.2 53
  125.0594 7216.6 85
  131.0856 3154.7 37
  133.1016 3511.9 41
  135.0802 14061.3 166
  137.0962 8459.1 99
  147.0804 60629.4 716
  149.096 19832.6 234
  153.0906 11044.3 130
  159.0801 11427.6 135
  161.0959 14104.1 166
  167.1067 5605.3 66
  171.0804 28126.7 332
  173.0961 26932.2 318
  177.0908 13090.4 154
  185.0962 21054.6 248
  187.0745 10025.6 118
  187.1117 8658.9 102
  197.0954 6428.6 75
  199.1125 4523.6 53
  209.0965 4757.7 56
  211.1122 15986.6 188
  213.127 12903.6 152
  215.107 4377.4 51
  223.1122 13036.1 154
  225.1271 13085.5 154
  227.1427 8428.8 99
  235.1112 12701 150
  237.1274 84506.9 999
  239.1065 4089.6 48
  239.1429 31945.7 377
  241.1214 12205.1 144
  249.1277 7081.4 83
  251.1428 6796.3 80
  253.1225 15895.8 187
  253.1582 4952.8 58
  255.137 16563.8 195
  261.1251 5385.4 63
  263.1438 14356.7 169
  265.1582 5980.1 70
  267.1375 15696.2 185
  267.175 6445.7 76
  275.1427 12919.8 152
  277.1586 36641.3 433
  278.1666 8984.2 106
  279.1743 63175.1 746
  281.1535 4622.3 54
  281.1893 3331.2 39
  286.1348 3596.5 42
  289.1599 12755.3 150
  291.1748 41435.3 489
  295.1696 18334.6 216
  297.185 10468.9 123
  301.1589 18786.6 222
  307.1685 19181.5 226
  309.1843 25814.3 305
  319.1698 44001.28536 520
  325.1791 8049.7 95
  327.194 6278 74
  337.1801 57843.5 683
  355.1903 66710.8 788
//

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