ACCESSION: MSBNK-Eawag-EA261205
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0930000000-8022e38d862953c2551b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.83
93.07 C7H9+ 1 93.0699 0.79
95.0854 C7H11+ 1 95.0855 -0.91
105.0699 C8H9+ 1 105.0699 -0.06
107.0856 C8H11+ 1 107.0855 0.78
109.0647 C7H9O+ 1 109.0648 -0.75
109.1012 C8H13+ 1 109.1012 0.3
117.0696 C9H9+ 1 117.0699 -1.94
119.0854 C9H11+ 1 119.0855 -0.98
121.0648 C8H9O+ 1 121.0648 0.32
121.1012 C9H13+ 1 121.1012 0.44
123.08 C8H11O+ 1 123.0804 -3.91
125.0595 C7H9O2+ 1 125.0597 -1.65
128.0616 C10H8+ 1 128.0621 -3.29
129.0703 C10H9+ 1 129.0699 3.05
131.0855 C10H11+ 1 131.0855 0.02
133.0649 C9H9O+ 1 133.0648 0.74
133.1007 C10H13+ 1 133.1012 -3.58
135.0806 C9H11O+ 1 135.0804 0.88
141.0696 C11H9+ 1 141.0699 -2.17
143.0856 C11H11+ 1 143.0855 0.65
145.0648 C10H9O+ 1 145.0648 -0.22
145.1013 C11H13+ 1 145.1012 1.12
147.0805 C10H11O+ 1 147.0804 0.19
149.0956 C10H13O+ 1 149.0961 -3.3
155.085 C12H11+ 1 155.0855 -3.07
158.072 C11H10O+ 1 158.0726 -4.03
159.0803 C11H11O+ 1 159.0804 -1.01
161.0963 C11H13O+ 1 161.0961 1.48
167.0855 C13H11+ 1 167.0855 -0.34
171.0804 C12H11O+ 1 171.0804 -0.01
173.0961 C12H13O+ 1 173.0961 0.34
179.0849 C14H11+ 1 179.0855 -3.22
182.0733 C13H10O+ 2 182.0726 3.64
185.0954 C13H13O+ 1 185.0961 -3.9
187.0748 C12H11O2+ 1 187.0754 -2.87
187.1112 C13H15O+ 1 187.1117 -3
193.1002 C15H13+ 1 193.1012 -4.9
195.0804 C14H11O+ 1 195.0804 -0.31
195.1178 C12H16FO+ 2 195.118 -1.08
196.0875 C14H12O+ 1 196.0883 -3.81
197.0961 C14H13O+ 1 197.0961 0.2
204.0935 C16H12+ 2 204.0934 0.92
207.1167 C16H15+ 1 207.1168 -0.71
208.0872 C15H12O+ 1 208.0883 -4.93
209.0966 C15H13O+ 2 209.0961 2.48
209.1332 C16H17+ 2 209.1325 3.55
210.1041 C15H14O+ 2 210.1039 0.83
211.1113 C15H15O+ 1 211.1117 -2
212.1195 C15H16O+ 1 212.1196 -0.36
213.1266 C15H17O+ 1 213.1274 -3.81
219.1177 C17H15+ 2 219.1168 4.17
221.0955 C16H13O+ 1 221.0961 -2.81
222.1039 C16H14O+ 2 222.1039 0.15
223.1122 C16H15O+ 2 223.1117 1.97
224.1198 C16H16O+ 2 224.1196 1.09
225.1268 C16H17O+ 1 225.1274 -2.54
234.1029 C17H14O+ 1 234.1039 -4.17
235.1118 C17H15O+ 2 235.1117 0.33
237.1268 C17H17O+ 1 237.1274 -2.62
239.144 C17H19O+ 2 239.143 4.13
245.0969 C18H13O+ 2 245.0961 3.3
247.1121 C18H15O+ 2 247.1117 1.61
248.1177 C10H17FN2O4+ 1 248.1167 4.04
249.1278 C18H17O+ 2 249.1274 1.8
261.1273 C19H17O+ 2 261.1274 -0.43
262.1343 C19H18O+ 1 262.1352 -3.69
263.1431 C19H19O+ 2 263.143 0.22
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
91.0541 9488.8 104
93.07 14209.3 156
95.0854 10835.8 118
105.0699 21569.6 236
107.0856 23171.4 254
109.0647 2289.3 25
109.1012 9323.2 102
117.0696 4000.2 43
119.0854 22884.5 251
121.0648 49452.4 543
121.1012 6386.8 70
123.08 6004.9 65
125.0595 6336.8 69
128.0616 4618.5 50
129.0703 5543.2 60
131.0855 19784.7 217
133.0649 5280.2 57
133.1007 3870.7 42
135.0806 22189 243
141.0696 3934.8 43
143.0856 14430 158
145.0648 17467.2 191
145.1013 9644.4 105
147.0805 90975 999
149.0956 6269.1 68
155.085 5836.7 64
158.072 7241.8 79
159.0803 28289.6 310
161.0963 15057.1 165
167.0855 3556.3 39
171.0804 39663.4 435
173.0961 20048.3 220
179.0849 6170.3 67
182.0733 4029.7 44
185.0954 11797.4 129
187.0748 5426.9 59
187.1112 5610.2 61
193.1002 5427.5 59
195.0804 6420.5 70
195.1178 4703.4 51
196.0875 4104 45
197.0961 15043.9 165
204.0935 8671.3 95
207.1167 5412.3 59
208.0872 8754.9 96
209.0966 12791.8 140
209.1332 3657.6 40
210.1041 9505.8 104
211.1113 10125.9 111
212.1195 5041.8 55
213.1266 4977.9 54
219.1177 9185.3 100
221.0955 10221.7 112
222.1039 26197.1 287
223.1122 15049.3 165
224.1198 6254.9 68
225.1268 4318.1 47
234.1029 2925.1 32
235.1118 12829.9 140
237.1268 19100.8 209
239.144 3648.6 40
245.0969 3829 42
247.1121 5681.2 62
248.1177 6431.6 70
249.1278 10329 113
261.1273 8377.2 91
262.1343 6626.4 72
263.1431 19561.2 214
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