ACCESSION: MSBNK-Eawag-EA261209
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-002r-0593000000-bd52212afb3af2380901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0854 C7H11+ 1 95.0855 -0.91
97.0648 C6H9O+ 1 97.0648 0.3
107.0855 C8H11+ 1 107.0855 -0.25
109.1015 C8H13+ 1 109.1012 2.69
119.0855 C9H11+ 1 119.0855 -0.31
121.0648 C8H9O+ 1 121.0648 -0.01
121.1011 C9H13+ 1 121.1012 -0.39
123.0806 C8H11O+ 1 123.0804 1.37
125.0599 C7H9O2+ 1 125.0597 1.55
131.0852 C10H11+ 1 131.0855 -2.65
133.1009 C10H13+ 1 133.1012 -1.78
135.0805 C9H11O+ 1 135.0804 0.36
147.0804 C10H11O+ 1 147.0804 -0.49
149.096 C10H13O+ 1 149.0961 -0.28
153.091 C9H13O2+ 1 153.091 -0.3
159.0805 C11H11O+ 1 159.0804 0.37
161.0962 C11H13O+ 1 161.0961 0.98
167.1071 C10H15O2+ 2 167.1067 2.66
171.0804 C12H11O+ 1 171.0804 -0.24
173.0959 C12H13O+ 1 173.0961 -0.87
177.0914 C11H13O2+ 2 177.091 2.06
185.0962 C13H13O+ 1 185.0961 0.59
187.0751 C12H11O2+ 1 187.0754 -1.37
187.112 C13H15O+ 2 187.1117 1.43
197.096 C14H13O+ 1 197.0961 -0.31
199.1127 C14H15O+ 2 199.1117 4.61
209.0966 C15H13O+ 2 209.0961 2.29
211.1115 C15H15O+ 1 211.1117 -1.33
213.1273 C15H17O+ 1 213.1274 -0.29
215.1063 C14H15O2+ 1 215.1067 -1.42
221.0969 C16H13O+ 2 221.0961 3.66
223.1115 C16H15O+ 1 223.1117 -1.04
225.1271 C16H17O+ 1 225.1274 -1.21
227.143 C16H19O+ 1 227.143 -0.36
235.1116 C17H15O+ 1 235.1117 -0.47
237.1273 C17H17O+ 1 237.1274 -0.47
239.1071 C16H15O2+ 2 239.1067 1.9
239.1429 C17H19O+ 1 239.143 -0.43
241.1224 C16H17O2+ 2 241.1223 0.47
249.1269 C18H17O+ 1 249.1274 -2.09
251.1419 C18H19O+ 1 251.143 -4.47
253.1219 C17H17O2+ 1 253.1223 -1.64
253.1583 C18H21O+ 1 253.1587 -1.43
255.138 C17H19O2+ 2 255.138 0.37
261.1269 C19H17O+ 1 261.1274 -2
263.1429 C19H19O+ 2 263.143 -0.42
265.1581 C19H21O+ 1 265.1587 -2.04
267.1378 C18H19O2+ 2 267.138 -0.62
267.1744 C19H23O+ 2 267.1743 0.29
275.143 C20H19O+ 2 275.143 -0.3
277.1586 C20H21O+ 2 277.1587 -0.29
278.1667 C20H22O+ 2 278.1665 0.48
279.1742 C20H23O+ 2 279.1743 -0.4
281.1541 C19H21O2+ 2 281.1536 1.65
281.1904 C20H25O+ 2 281.19 1.38
289.159 C21H21O+ 2 289.1587 1.2
291.1743 C21H23O+ 2 291.1743 -0.28
295.1687 C20H23O2+ 1 295.1693 -1.72
297.1847 C20H25O2+ 2 297.1849 -0.73
301.1588 C22H21O+ 2 301.1587 0.43
307.1688 C21H23O2+ 1 307.1693 -1.52
309.1848 C21H25O2+ 2 309.1849 -0.18
319.1694 C22H23O2+ 2 319.1693 0.32
325.1807 C21H25O3+ 2 325.1798 2.83
327.1961 C21H27O3+ 2 327.1955 1.8
337.18 C22H25O3+ 2 337.1798 0.44
355.1904 C22H27O4+ 2 355.1904 0.15
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
95.0854 4526.8 77
97.0648 2433.2 41
107.0855 8353.4 142
109.1015 2004.3 34
119.0855 4486.5 76
121.0648 6116.7 104
121.1011 2531.6 43
123.0806 4247.1 72
125.0599 4315.7 73
131.0852 2802.6 47
133.1009 2141.8 36
135.0805 8628.8 146
147.0804 38602.7 657
149.096 12079.9 205
153.091 5864.4 99
159.0805 9943.5 169
161.0962 9001.8 153
167.1071 4379.7 74
171.0804 19589.1 333
173.0959 15955.9 271
177.0914 6973.6 118
185.0962 11944 203
187.0751 6295.3 107
187.112 5652 96
197.096 4906.5 83
199.1127 3848.5 65
209.0966 2327.1 39
211.1115 11883 202
213.1273 9091.2 154
215.1063 4154 70
221.0969 3274.5 55
223.1115 11971.5 203
225.1271 6755.9 115
227.143 5575.7 94
235.1116 9124.1 155
237.1273 58675.4 999
239.1071 2831.4 48
239.1429 19409.5 330
241.1224 8664.3 147
249.1269 4754.1 80
251.1419 3425.2 58
253.1219 9130.7 155
253.1583 5269.1 89
255.138 7784.2 132
261.1269 4446.1 75
263.1429 7632.3 129
265.1581 2568.2 43
267.1378 7205.1 122
267.1744 4908.8 83
275.143 7897.8 134
277.1586 24132.3 410
278.1667 7552.1 128
279.1742 45487.6 774
281.1541 2011.5 34
281.1904 3329.9 56
289.159 9588.3 163
291.1743 31426.3 535
295.1687 9633.5 164
297.1847 6600.2 112
301.1588 10990.2 187
307.1688 11399 194
309.1848 16337.1 278
319.1694 28691.5 488
325.1807 5828.6 99
327.1961 4308.9 73
337.18 32810 558
355.1904 47348.5 806
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