ACCESSION: MSBNK-Eawag-EQ326403
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3264
CH$NAME: Dexamethasone acetate
CH$NAME: Dexamethason-21-acetate
CH$NAME: [2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.21047
CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3
CH$LINK: CAS
1177-87-3
CH$LINK: PUBCHEM
CID:3680
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3552
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 435.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-05g1-1980000000-3eac513eb2303ceba69e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0227 C4H3+ 1 51.0229 -3.85
53.0385 C4H5+ 1 53.0386 -1.44
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.06
57.0335 C3H5O+ 1 57.0335 0.5
57.0699 C4H9+ 1 57.0699 0.76
59.0492 C3H7O+ 1 59.0491 0.32
61.0284 C2H5O2+ 1 61.0284 0.23
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 0.2
69.0335 C4H5O+ 1 69.0335 -0.02
69.0699 C5H9+ 1 69.0699 0.34
71.0491 C4H7O+ 1 71.0491 -0.3
75.044 C3H7O2+ 1 75.0441 -0.48
77.0384 C6H5+ 1 77.0386 -2.81
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.41
83.0491 C5H7O+ 1 83.0491 -0.26
83.0855 C6H11+ 1 83.0855 -0.8
85.0648 C5H9O+ 1 85.0648 -0.13
91.0543 C7H7+ 1 91.0542 0.81
93.07 C7H9+ 1 93.0699 0.79
95.0492 C6H7O+ 1 95.0491 0.62
95.0856 C7H11+ 1 95.0855 0.35
97.0648 C6H9O+ 1 97.0648 0.5
99.0442 C5H7O2+ 1 99.0441 1.35
99.0805 C6H11O+ 1 99.0804 0.29
101.0234 C4H5O3+ 1 101.0233 0.79
101.0597 C5H9O2+ 1 101.0597 0.04
105.0699 C8H9+ 1 105.0699 0.51
107.0491 C7H7O+ 1 107.0491 -0.29
107.0856 C8H11+ 1 107.0855 0.31
109.0649 C7H9O+ 1 109.0648 1.09
109.1012 C8H13+ 1 109.1012 0.49
111.0441 C6H7O2+ 1 111.0441 0.76
111.0805 C7H11O+ 1 111.0804 0.35
113.0598 C6H9O2+ 1 113.0597 1.01
115.054 C9H7+ 1 115.0542 -1.71
115.0752 C6H11O2+ 1 115.0754 -0.92
117.0547 C5H9O3+ 1 117.0546 0.34
117.07 C9H9+ 1 117.0699 0.71
119.0856 C9H11+ 1 119.0855 0.61
121.0649 C8H9O+ 1 121.0648 0.48
121.1012 C9H13+ 1 121.1012 0.36
123.0442 C7H7O2+ 1 123.0441 0.93
123.0804 C8H11O+ 1 123.0804 -0.01
123.1168 C9H15+ 1 123.1168 -0.46
125.0401 C7H6FO+ 1 125.0397 2.8
125.0598 C7H9O2+ 1 125.0597 1.07
125.0961 C8H13O+ 1 125.0961 0.15
127.0752 C7H11O2+ 1 127.0754 -0.91
128.062 C10H8+ 1 128.0621 -0.17
129.0699 C10H9+ 1 129.0699 0.34
131.0856 C10H11+ 1 131.0855 0.56
132.057 C9H8O+ 1 132.057 -0.05
133.0649 C9H9O+ 1 133.0648 0.44
133.1012 C10H13+ 1 133.1012 0.32
135.0805 C9H11O+ 1 135.0804 0.14
137.0596 C8H9O2+ 1 137.0597 -0.7
137.0962 C9H13O+ 1 137.0961 0.57
139.0754 C8H11O2+ 1 139.0754 0.68
139.1118 C9H15O+ 1 139.1117 0.13
141.0544 C7H9O3+ 1 141.0546 -1.63
141.0702 C11H9+ 1 141.0699 2.29
143.0857 C11H11+ 1 143.0855 0.93
144.0572 C10H8O+ 1 144.057 1.62
145.0649 C10H9O+ 1 145.0648 0.61
145.1012 C11H13+ 1 145.1012 0.5
146.0727 C10H10O+ 1 146.0726 0.3
147.0805 C10H11O+ 1 147.0804 0.33
149.0962 C10H13O+ 1 149.0961 0.8
151.0755 C9H11O2+ 1 151.0754 0.89
151.1121 C10H15O+ 1 151.1117 2.31
153.091 C9H13O2+ 1 153.091 0.22
154.0778 C12H10+ 1 154.0777 0.83
155.0703 C8H11O3+ 1 155.0703 0.12
155.0855 C12H11+ 1 155.0855 0.02
157.0649 C11H9O+ 1 157.0648 0.63
157.1013 C12H13+ 1 157.1012 0.85
158.0728 C11H10O+ 1 158.0726 1.04
159.0805 C11H11O+ 1 159.0804 0.49
160.0883 C11H12O+ 1 160.0883 0.02
161.0598 C10H9O2+ 1 161.0597 0.34
161.0962 C11H13O+ 1 161.0961 0.55
163.0754 C10H11O2+ 1 163.0754 0.45
163.1118 C11H15O+ 1 163.1117 0.42
165.0701 C13H9+ 1 165.0699 1.05
165.0911 C10H13O2+ 1 165.091 0.39
166.0783 C13H10+ 2 166.0777 3.84
167.0703 C9H11O3+ 1 167.0703 0.06
167.0857 C13H11+ 1 167.0855 1.1
167.1067 C10H15O2+ 1 167.1067 0.26
168.0566 C12H8O+ 1 168.057 -1.94
169.0649 C12H9O+ 1 169.0648 0.35
169.1011 C13H13+ 1 169.1012 -0.57
170.0727 C12H10O+ 1 170.0726 0.2
170.1096 C13H14+ 2 170.109 3.57
171.0805 C12H11O+ 1 171.0804 0.34
172.0882 C12H12O+ 1 172.0883 -0.27
173.0962 C12H13O+ 1 173.0961 0.57
175.0754 C11H11O2+ 1 175.0754 0.14
175.1119 C12H15O+ 1 175.1117 0.62
177.0911 C11H13O2+ 1 177.091 0.42
178.0777 C14H10+ 1 178.0777 -0.01
179.0856 C14H11+ 1 179.0855 0.63
179.1066 C11H15O2+ 1 179.1067 -0.43
180.0937 C14H12+ 2 180.0934 1.82
181.065 C13H9O+ 1 181.0648 1.15
181.0863 C10H13O3+ 2 181.0859 2.09
181.1013 C14H13+ 1 181.1012 0.96
182.0728 C13H10O+ 1 182.0726 0.9
183.0806 C13H11O+ 1 183.0804 0.92
183.1169 C14H15+ 1 183.1168 0.62
184.0882 C13H12O+ 1 184.0883 -0.31
185.0962 C13H13O+ 1 185.0961 0.48
186.1039 C13H14O+ 1 186.1039 -0.25
187.0754 C12H11O2+ 1 187.0754 0.4
187.1118 C13H15O+ 1 187.1117 0.21
189.0699 C15H9+ 1 189.0699 0.07
189.0909 C12H13O2+ 1 189.091 -0.51
190.0775 C15H10+ 1 190.0777 -0.96
191.0861 C15H11+ 2 191.0855 2.95
191.1065 C12H15O2+ 1 191.1067 -0.97
192.0934 C15H12+ 1 192.0934 0.09
193.0862 C11H13O3+ 2 193.0859 1.19
193.1013 C15H13+ 1 193.1012 0.43
194.0723 C14H10O+ 1 194.0726 -1.48
194.1089 C15H14+ 1 194.109 -0.42
195.0806 C14H11O+ 1 195.0804 0.81
195.1023 C11H15O3+ 2 195.1016 3.79
195.1169 C15H15+ 1 195.1168 0.43
196.0885 C14H12O+ 2 196.0883 0.99
197.0961 C14H13O+ 1 197.0961 0.3
197.1323 C15H17+ 1 197.1325 -0.75
198.1041 C14H14O+ 2 198.1039 0.93
199.0756 C13H11O2+ 2 199.0754 1.48
199.1119 C14H15O+ 1 199.1117 0.54
201.091 C13H13O2+ 1 201.091 -0.03
201.1276 C14H17O+ 2 201.1274 1.28
202.0779 C16H10+ 2 202.0777 1.23
203.0856 C16H11+ 1 203.0855 0.21
203.1066 C13H15O2+ 1 203.1067 -0.37
204.0935 C16H12+ 2 204.0934 0.97
205.1013 C16H13+ 1 205.1012 0.55
206.1094 C16H14+ 2 206.109 1.83
207.0805 C15H11O+ 1 207.0804 0.48
207.117 C16H15+ 2 207.1168 0.88
208.0883 C15H12O+ 1 208.0883 0.4
209.0962 C15H13O+ 2 209.0961 0.57
209.1326 C16H17+ 2 209.1325 0.54
210.104 C15H14O+ 2 210.1039 0.54
211.1119 C15H15O+ 2 211.1117 0.61
212.1198 C15H16O+ 2 212.1196 1.01
213.0912 C14H13O2+ 2 213.091 0.82
213.1275 C15H17O+ 2 213.1274 0.51
215.1069 C14H15O2+ 2 215.1067 1.09
216.0933 C17H12+ 1 216.0934 -0.47
217.1016 C17H13+ 2 217.1012 2.13
218.1088 C17H14+ 1 218.109 -0.93
219.0806 C16H11O+ 2 219.0804 0.82
219.117 C17H15+ 2 219.1168 0.7
220.0887 C16H12O+ 2 220.0883 2.11
220.1251 C17H16+ 2 220.1247 2.17
221.0962 C16H13O+ 2 221.0961 0.45
221.1324 C17H17+ 1 221.1325 -0.17
222.104 C16H14O+ 2 222.1039 0.47
223.1119 C16H15O+ 2 223.1117 0.62
224.083 C15H12O2+ 1 224.0832 -0.63
224.1197 C16H16O+ 2 224.1196 0.68
225.0911 C15H13O2+ 2 225.091 0.64
225.1275 C16H17O+ 2 225.1274 0.44
226.0989 C15H14O2+ 2 226.0988 0.22
226.1351 C16H18O+ 1 226.1352 -0.43
227.1069 C15H15O2+ 2 227.1067 0.94
227.1431 C16H19O+ 2 227.143 0.43
228.0923 C18H12+ 1 228.0934 -4.48
229.1016 C18H13+ 2 229.1012 1.67
229.1225 C15H17O2+ 2 229.1223 0.8
230.1093 C18H14+ 2 230.109 1.17
231.1169 C18H15+ 2 231.1168 0.49
232.0888 C17H12O+ 2 232.0883 2.08
232.125 C18H16+ 2 232.1247 1.63
233.0966 C17H13O+ 2 233.0961 2.01
233.1325 C18H17+ 2 233.1325 0.1
234.1043 C17H14O+ 2 234.1039 1.64
234.14 C18H18+ 1 234.1403 -1.33
235.1118 C17H15O+ 2 235.1117 0.42
235.1477 C18H19+ 1 235.1481 -1.69
236.1197 C17H16O+ 2 236.1196 0.44
237.1275 C17H17O+ 2 237.1274 0.37
238.0989 C16H14O2+ 2 238.0988 0.25
238.1356 C17H18O+ 2 238.1352 1.48
239.1069 C16H15O2+ 2 239.1067 0.85
239.1431 C17H19O+ 2 239.143 0.41
241.1223 C16H17O2+ 2 241.1223 0.06
242.1088 C19H14+ 1 242.109 -1
243.1027 C12H16FO4+ 2 243.1027 -0.18
243.1167 C19H15+ 1 243.1168 -0.48
244.1243 C19H16+ 1 244.1247 -1.24
245.0961 C18H13O+ 2 245.0961 0.08
245.1326 C19H17+ 2 245.1325 0.5
246.104 C18H14O+ 2 246.1039 0.46
246.1399 C19H18+ 1 246.1403 -1.59
247.1116 C18H15O+ 1 247.1117 -0.45
247.148 C19H19+ 1 247.1481 -0.47
248.1197 C18H16O+ 2 248.1196 0.58
249.1275 C18H17O+ 2 249.1274 0.6
249.1634 C19H21+ 1 249.1638 -1.35
250.1356 C18H18O+ 2 250.1352 1.69
251.1069 C17H15O2+ 2 251.1067 0.77
251.1431 C18H19O+ 2 251.143 0.11
252.1505 C18H20O+ 1 252.1509 -1.53
253.1224 C17H17O2+ 2 253.1223 0.57
253.1588 C18H21O+ 2 253.1587 0.55
255.1176 C20H15+ 2 255.1168 2.95
255.1378 C17H19O2+ 2 255.138 -0.42
256.1245 C20H16+ 1 256.1247 -0.67
257.0965 C19H13O+ 2 257.0961 1.71
257.1327 C20H17+ 2 257.1325 0.71
258.104 C19H14O+ 2 258.1039 0.36
258.1404 C20H18+ 2 258.1403 0.46
259.112 C19H15O+ 2 259.1117 1.04
259.1483 C20H19+ 2 259.1481 0.51
260.1197 C19H16O+ 2 260.1196 0.51
261.1275 C19H17O+ 2 261.1274 0.45
261.164 C20H21+ 2 261.1638 0.78
262.1353 C19H18O+ 2 262.1352 0.32
263.1066 C18H15O2+ 2 263.1067 -0.29
263.1431 C19H19O+ 2 263.143 0.37
264.1144 C18H16O2+ 2 264.1145 -0.19
264.1505 C19H20O+ 1 264.1509 -1.39
265.1222 C18H17O2+ 2 265.1223 -0.25
265.1588 C19H21O+ 2 265.1587 0.3
267.138 C18H19O2+ 2 267.138 0.01
267.1743 C19H23O+ 2 267.1743 -0.12
268.1248 C21H16+ 2 268.1247 0.7
271.1119 C20H15O+ 2 271.1117 0.62
272.1199 C20H16O+ 2 272.1196 1.15
273.1274 C20H17O+ 2 273.1274 0.1
273.1637 C21H21+ 2 273.1638 -0.28
274.1353 C20H18O+ 2 274.1352 0.38
275.1067 C19H15O2+ 2 275.1067 0.27
275.1431 C20H19O+ 2 275.143 0.14
276.151 C20H20O+ 2 276.1509 0.41
277.1224 C16H18FO3+ 2 277.1234 -3.71
277.1589 C20H21O+ 2 277.1587 0.61
278.1666 C20H22O+ 2 278.1665 0.23
279.1386 C16H20FO3+ 2 279.1391 -1.79
279.1746 C20H23O+ 2 279.1743 0.85
281.1544 C16H22FO3+ 2 281.1547 -1.42
281.1899 C20H25O+ 2 281.19 -0.43
283.1339 C15H20FO4+ 2 283.134 -0.51
283.1487 C19H20FO+ 2 283.1493 -1.87
285.1278 C21H17O+ 2 285.1274 1.33
286.1354 C21H18O+ 2 286.1352 0.54
287.1432 C21H19O+ 2 287.143 0.62
289.1223 C20H17O2+ 2 289.1223 0.15
289.1589 C21H21O+ 2 289.1587 0.75
290.1308 C20H18O2+ 2 290.1301 2.2
291.1744 C21H23O+ 2 291.1743 0.13
293.154 C20H21O2+ 2 293.1536 1.24
294.1616 C20H22O2+ 2 294.1614 0.68
295.1689 C20H23O2+ 2 295.1693 -1.11
296.1773 C20H24O2+ 2 296.1771 0.81
297.1853 C20H25O2+ 2 297.1849 1.19
301.1588 C22H21O+ 2 301.1587 0.49
304.1459 C21H20O2+ 2 304.1458 0.29
307.1695 C21H23O2+ 2 307.1693 0.89
311.1644 C20H23O3+ 2 311.1642 0.86
319.1696 C22H23O2+ 2 319.1693 1.11
325.1802 C21H25O3+ 2 325.1798 1.1
337.1796 C22H25O3+ 2 337.1798 -0.66
351.1957 C23H27O3+ 2 351.1955 0.68
PK$NUM_PEAK: 277
PK$PEAK: m/z int. rel.int.
51.0227 36968.2 2
53.0385 45269.5 3
55.0178 109497.7 8
55.0542 365240.9 28
57.0335 170551 13
57.0699 57246.1 4
59.0492 36164.4 2
61.0284 516256.8 40
65.0385 57841.2 4
67.0542 618093.8 48
69.0335 594721.3 46
69.0699 746625.5 58
71.0491 151189.6 11
75.044 177817.7 14
77.0384 120436.3 9
79.0542 509625 40
81.0699 784986.9 61
83.0491 266114.3 21
83.0855 175574.4 13
85.0648 211003.4 16
91.0543 583507.7 46
93.07 1454963.8 114
95.0492 558157.7 44
95.0856 1233147.5 97
97.0648 660008.9 52
99.0442 61359.4 4
99.0805 102789.4 8
101.0234 780148.3 61
101.0597 283171.2 22
105.0699 1436248.6 113
107.0491 194908 15
107.0856 3450230.2 272
109.0649 823816 65
109.1012 720890.4 56
111.0441 107652.7 8
111.0805 446578.5 35
113.0598 160515 12
115.054 225363.8 17
115.0752 193566.1 15
117.0547 350503.9 27
117.07 342204.9 27
119.0856 2119859 167
121.0649 4821821 380
121.1012 1449527 114
123.0442 59048.5 4
123.0804 1046957.5 82
123.1168 225867 17
125.0401 26309.2 2
125.0598 310580.2 24
125.0961 417860.3 32
127.0752 31237.7 2
128.062 222124.8 17
129.0699 352893.3 27
131.0856 1582084.1 124
132.057 112206.1 8
133.0649 1013287.4 79
133.1012 1050770.6 82
135.0805 3230514.2 254
137.0596 182206.9 14
137.0962 667867.8 52
139.0754 167586.5 13
139.1118 34545.2 2
141.0544 25028.3 1
141.0702 276610.8 21
143.0857 1132264.6 89
144.0572 40741.1 3
145.0649 1356035.5 107
145.1012 863770.4 68
146.0727 55509.8 4
147.0805 12656053 999
149.0962 1849182.2 145
151.0755 340484.7 26
151.1121 255857.5 20
153.091 865514.9 68
154.0778 30216.8 2
155.0703 42536 3
155.0855 355817.7 28
157.0649 147791 11
157.1013 500385.6 39
158.0728 498414.5 39
159.0805 4197231 331
160.0883 53764.9 4
161.0598 397750.7 31
161.0962 2595529.5 204
163.0754 362635.3 28
163.1118 246429.6 19
165.0701 140061.8 11
165.0911 181491.4 14
166.0783 30649.7 2
167.0703 285273 22
167.0857 401747 31
167.1067 556518.6 43
168.0566 38331.3 3
169.0649 564081.6 44
169.1011 352087.9 27
170.0727 120380.2 9
170.1096 29514.5 2
171.0805 6108931.5 482
172.0882 232247.8 18
173.0962 3731859 294
175.0754 186447 14
175.1119 343140.7 27
177.0911 604940.4 47
178.0777 62708.9 4
179.0856 471694.5 37
179.1066 38886.1 3
180.0937 142572.7 11
181.065 120584.5 9
181.0863 40135.1 3
181.1013 346353.9 27
182.0728 122280.2 9
183.0806 881713.1 69
183.1169 330068.6 26
184.0882 106189.6 8
185.0962 3905053.5 308
186.1039 106195.9 8
187.0754 1545722 122
187.1118 923128.8 72
189.0699 54168.7 4
189.0909 272573.1 21
190.0775 109650.5 8
191.0861 138518.9 10
191.1065 52411.4 4
192.0934 206867.3 16
193.0862 168081.3 13
193.1013 668564.9 52
194.0723 40682.3 3
194.1089 383568.6 30
195.0806 664533.1 52
195.1023 183230.2 14
195.1169 494624.3 39
196.0885 695170.8 54
197.0961 2358870 186
197.1323 154400.7 12
198.1041 229530.7 18
199.0756 142740.2 11
199.1119 960474.9 75
201.091 147466.5 11
201.1276 215017.5 16
202.0779 46077.9 3
203.0856 127376.4 10
203.1066 131306.2 10
204.0935 678022.4 53
205.1013 334056.6 26
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//
