ACCESSION: MSBNK-Eawag-EA261212
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-05fs-1930000000-9e4283fb9c2780729f55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.65
79.0541 C6H7+ 1 79.0542 -1.1
81.0697 C6H9+ 1 81.0699 -2.06
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -1.15
95.0489 C6H7O+ 1 95.0491 -2.43
95.0854 C7H11+ 1 95.0855 -0.81
103.0542 C8H7+ 1 103.0542 0.23
105.0699 C8H9+ 1 105.0699 0.22
107.0491 C7H7O+ 1 107.0491 -0.57
107.0855 C8H11+ 1 107.0855 -0.44
115.0538 C9H7+ 1 115.0542 -3.27
117.0696 C9H9+ 1 117.0699 -1.94
119.0855 C9H11+ 1 119.0855 -0.22
121.0648 C8H9O+ 1 121.0648 -0.01
128.0619 C10H8+ 1 128.0621 -1.11
129.0698 C10H9+ 1 129.0699 -0.75
131.0492 C9H7O+ 1 131.0491 0.68
131.0852 C10H11+ 1 131.0855 -2.72
132.057 C9H8O+ 1 132.057 0.1
133.0643 C9H9O+ 1 133.0648 -3.47
133.1008 C10H13+ 1 133.1012 -3.21
135.0804 C9H11O+ 1 135.0804 -0.45
141.0697 C11H9+ 1 141.0699 -0.9
142.0781 C11H10+ 1 142.0777 2.94
143.0855 C11H11+ 1 143.0855 -0.54
144.0571 C10H8O+ 1 144.057 1
145.0646 C10H9O+ 1 145.0648 -1.11
145.1005 C11H13+ 1 145.1012 -4.39
146.0729 C10H10O+ 1 146.0726 1.67
147.0804 C10H11O+ 1 147.0804 -0.42
155.0853 C12H11+ 1 155.0855 -1.59
157.1019 C12H13+ 2 157.1012 4.48
158.0726 C11H10O+ 1 158.0726 -0.36
159.0803 C11H11O+ 1 159.0804 -0.64
161.0958 C11H13O+ 1 161.0961 -2.06
165.0699 C13H9+ 1 165.0699 0.32
171.0803 C12H11O+ 1 171.0804 -0.77
178.0779 C14H10+ 1 178.0777 1.23
179.0854 C14H11+ 1 179.0855 -0.88
180.0936 C11H13FO+ 2 180.0945 -4.69
181.0647 C13H9O+ 1 181.0648 -0.45
181.1014 C14H13+ 1 181.1012 1.29
182.0721 C13H10O+ 1 182.0726 -2.95
183.0805 C13H11O+ 1 183.0804 0.1
185.0958 C13H13O+ 1 185.0961 -1.47
189.0703 C15H9+ 2 189.0699 2.19
190.0779 C15H10+ 2 190.0777 1.1
191.0851 C15H11+ 1 191.0855 -2.08
192.0935 C15H12+ 1 192.0934 0.72
193.101 C15H13+ 1 193.1012 -0.66
194.1088 C15H14+ 1 194.109 -0.83
195.0805 C14H11O+ 1 195.0804 0.2
196.0883 C14H12O+ 1 196.0883 0.32
197.0961 C14H13O+ 1 197.0961 -0.06
202.0772 C16H10+ 1 202.0777 -2.33
203.0854 C16H11+ 1 203.0855 -0.82
204.093 C16H12+ 1 204.0934 -1.82
206.1091 C16H14+ 1 206.109 0.52
207.0805 C15H11O+ 1 207.0804 0.38
207.1162 C16H15+ 1 207.1168 -3.22
208.0879 C15H12O+ 1 208.0883 -1.62
209.0959 C15H13O+ 1 209.0961 -0.87
210.1036 C15H14O+ 1 210.1039 -1.32
211.112 C15H15O+ 2 211.1117 1.08
219.0806 C16H11O+ 2 219.0804 0.82
219.116 C17H15+ 1 219.1168 -3.96
221.0958 C16H13O+ 1 221.0961 -1.54
221.1328 C17H17+ 2 221.1325 1.33
222.1037 C16H14O+ 1 222.1039 -1.06
223.1117 C16H15O+ 1 223.1117 -0.05
233.0961 C17H13O+ 2 233.0961 -0.05
235.1119 C17H15O+ 2 235.1117 0.84
237.1263 C17H17O+ 1 237.1274 -4.69
246.1039 C18H14O+ 2 246.1039 0.1
247.1122 C18H15O+ 2 247.1117 2.02
248.1189 C18H16O+ 1 248.1196 -2.77
249.1276 C18H17O+ 2 249.1274 0.84
261.1272 C19H17O+ 1 261.1274 -0.81
263.1426 C19H19O+ 1 263.143 -1.6
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
67.0543 3192.3 109
79.0541 4065.8 139
81.0697 2274.1 78
91.0542 12040.8 414
93.0698 6015.3 206
95.0489 2506.2 86
95.0854 4933.8 169
103.0542 1984.9 68
105.0699 15768.8 542
107.0491 2488.4 85
107.0855 10769.7 370
115.0538 2416.5 83
117.0696 5524 190
119.0855 17526 602
121.0648 29037.8 999
128.0619 10117.8 348
129.0698 6334.5 217
131.0492 2071.8 71
131.0852 7263.1 249
132.057 5291.6 182
133.0643 2001.7 68
133.1008 2576.7 88
135.0804 5910.7 203
141.0697 6651.7 228
142.0781 2634.3 90
143.0855 10833.3 372
144.0571 3063.6 105
145.0646 9685.9 333
145.1005 2085.7 71
146.0729 3624.3 124
147.0804 28117.8 967
155.0853 3275.9 112
157.1019 2567.8 88
158.0726 2880 99
159.0803 12335.1 424
161.0958 4050.6 139
165.0699 3523.8 121
171.0803 12780.1 439
178.0779 3333.8 114
179.0854 7401 254
180.0936 1836.6 63
181.0647 3937.8 135
181.1014 2491.5 85
182.0721 3810.9 131
183.0805 2203.4 75
185.0958 5270.1 181
189.0703 1695.6 58
190.0779 1951.8 67
191.0851 3453.5 118
192.0935 4230.1 145
193.101 6121.3 210
194.1088 3733.5 128
195.0805 3501.8 120
196.0883 5210.8 179
197.0961 6406.2 220
202.0772 1774.2 61
203.0854 4313.8 148
204.093 3261.9 112
206.1091 2508.7 86
207.0805 5987 205
207.1162 1935.8 66
208.0879 7987.7 274
209.0959 8668 298
210.1036 3780.4 130
211.112 2676.5 92
219.0806 2582 88
219.116 2444.8 84
221.0958 6893.5 237
221.1328 1909.6 65
222.1037 11189.7 384
223.1117 4107.7 141
233.0961 3544.5 121
235.1119 3495.3 120
237.1263 2268.7 78
246.1039 2534.4 87
247.1122 2105.8 72
248.1189 4316.5 148
249.1276 3625.4 124
261.1272 3642.1 125
263.1426 3296.7 113
//
