ACCESSION: MSBNK-Eawag-EQ326402
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-002v-0692000000-6f9a2f503a966b994e64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.06
57.0334 C3H5O+ 1 57.0335 -0.9
57.07 C4H9+ 1 57.0699 1.63
59.0491 C3H7O+ 1 59.0491 0.15
61.0284 C2H5O2+ 1 61.0284 0.4
67.0542 C5H7+ 1 67.0542 0.35
69.0335 C4H5O+ 1 69.0335 -0.45
69.0698 C5H9+ 1 69.0699 -0.53
71.0491 C4H7O+ 1 71.0491 -0.3
75.0441 C3H7O2+ 1 75.0441 0.59
79.0541 C6H7+ 1 79.0542 -1.6
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.14
83.0856 C6H11+ 1 83.0855 0.52
85.0648 C5H9O+ 1 85.0648 -0.25
91.0542 C7H7+ 1 91.0542 -0.84
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 0.09
95.0855 C7H11+ 1 95.0855 0.03
97.0649 C6H9O+ 1 97.0648 0.71
99.044 C5H7O2+ 1 99.0441 -0.87
99.0804 C6H11O+ 1 99.0804 -0.22
101.0234 C4H5O3+ 1 101.0233 0.59
101.0597 C5H9O2+ 1 101.0597 -0.36
103.0389 C4H7O3+ 1 103.039 -0.88
105.0699 C8H9+ 1 105.0699 0.13
107.0855 C8H11+ 1 107.0855 0.22
109.0649 C7H9O+ 1 109.0648 0.54
109.1012 C8H13+ 1 109.1012 0.3
111.044 C6H7O2+ 1 111.0441 -0.05
111.0805 C7H11O+ 1 111.0804 0.62
113.0597 C6H9O2+ 1 113.0597 -0.32
115.0539 C9H7+ 1 115.0542 -3.19
115.0755 C6H11O2+ 1 115.0754 0.82
117.0547 C5H9O3+ 1 117.0546 0.93
117.0699 C9H9+ 1 117.0699 -0.06
119.0492 C8H7O+ 1 119.0491 0.24
119.0856 C9H11+ 1 119.0855 0.53
121.0648 C8H9O+ 1 121.0648 0.24
121.1012 C9H13+ 1 121.1012 0.44
123.044 C7H7O2+ 1 123.0441 -0.13
123.0804 C8H11O+ 1 123.0804 -0.09
123.1168 C9H15+ 1 123.1168 0.11
125.0398 C7H6FO+ 1 125.0397 0.8
125.0598 C7H9O2+ 1 125.0597 1.07
125.0962 C8H13O+ 1 125.0961 0.79
127.0753 C7H11O2+ 1 127.0754 -0.2
129.0701 C10H9+ 1 129.0699 1.88
131.0856 C10H11+ 1 131.0855 0.56
133.0649 C9H9O+ 1 133.0648 0.67
133.1012 C10H13+ 1 133.1012 0.32
135.0805 C9H11O+ 1 135.0804 0.14
137.0597 C8H9O2+ 1 137.0597 -0.26
137.0961 C9H13O+ 1 137.0961 0.43
139.0754 C8H11O2+ 1 139.0754 0.46
139.1118 C9H15O+ 1 139.1117 0.06
143.0857 C11H11+ 1 143.0855 1.14
145.0649 C10H9O+ 1 145.0648 0.47
145.1012 C11H13+ 1 145.1012 -0.12
147.0805 C10H11O+ 1 147.0804 0.33
149.0962 C10H13O+ 1 149.0961 0.66
151.0754 C9H11O2+ 1 151.0754 0.36
151.1118 C10H15O+ 1 151.1117 0.59
153.091 C9H13O2+ 1 153.091 0.22
155.0704 C8H11O3+ 1 155.0703 0.83
155.0857 C12H11+ 1 155.0855 1.12
157.0863 C8H13O3+ 1 157.0859 2.22
157.101 C12H13+ 1 157.1012 -1
159.0805 C11H11O+ 1 159.0804 0.49
161.0599 C10H9O2+ 1 161.0597 1.08
161.0962 C11H13O+ 1 161.0961 0.43
163.0754 C10H11O2+ 1 163.0754 0.27
163.1117 C11H15O+ 1 163.1117 -0.25
165.091 C10H13O2+ 1 165.091 0.02
167.0702 C9H11O3+ 1 167.0703 -0.3
167.0859 C13H11+ 2 167.0855 1.99
167.1068 C10H15O2+ 1 167.1067 0.74
169.0649 C12H9O+ 1 169.0648 0.52
169.086 C9H13O3+ 1 169.0859 0.47
169.1012 C13H13+ 1 169.1012 0.31
171.0805 C12H11O+ 1 171.0804 0.4
173.0962 C12H13O+ 1 173.0961 0.63
175.0756 C11H11O2+ 2 175.0754 1.62
175.1119 C12H15O+ 1 175.1117 0.85
177.0911 C11H13O2+ 1 177.091 0.36
179.0863 C14H11+ 2 179.0855 4.54
179.1066 C11H15O2+ 1 179.1067 -0.37
181.0647 C13H9O+ 1 181.0648 -0.61
181.0857 C10H13O3+ 1 181.0859 -1
181.1017 C14H13+ 2 181.1012 2.61
183.0804 C13H11O+ 1 183.0804 -0.17
183.117 C14H15+ 1 183.1168 0.78
185.0962 C13H13O+ 1 185.0961 0.64
187.0754 C12H11O2+ 1 187.0754 0.4
187.1118 C13H15O+ 1 187.1117 0.37
189.091 C12H13O2+ 1 189.091 0.18
191.1068 C12H15O2+ 1 191.1067 0.81
193.0861 C11H13O3+ 1 193.0859 0.88
193.1011 C15H13+ 1 193.1012 -0.14
194.1095 C15H14+ 2 194.109 2.46
195.0803 C14H11O+ 1 195.0804 -0.62
195.1017 C11H15O3+ 1 195.1016 0.51
195.1171 C15H15+ 2 195.1168 1.45
196.0883 C14H12O+ 1 196.0883 0.12
197.0962 C14H13O+ 1 197.0961 0.7
197.1326 C15H17+ 1 197.1325 0.57
198.1035 C14H14O+ 1 198.1039 -2.3
199.0756 C13H11O2+ 2 199.0754 1.28
199.1118 C14H15O+ 1 199.1117 0.24
201.091 C13H13O2+ 1 201.091 -0.13
201.1276 C14H17O+ 2 201.1274 0.89
203.1067 C13H15O2+ 1 203.1067 0.17
204.0935 C16H12+ 2 204.0934 0.78
205.1015 C16H13+ 2 205.1012 1.58
207.0799 C15H11O+ 1 207.0804 -2.42
207.1166 C16H15+ 1 207.1168 -0.95
208.089 C15H12O+ 2 208.0883 3.43
209.0963 C15H13O+ 2 209.0961 0.81
209.1171 C12H17O3+ 1 209.1172 -0.48
209.1325 C16H17+ 1 209.1325 0.11
210.1039 C15H14O+ 1 210.1039 -0.13
211.1119 C15H15O+ 2 211.1117 0.61
212.1195 C15H16O+ 1 212.1196 -0.17
213.0913 C14H13O2+ 2 213.091 1.14
213.1276 C15H17O+ 2 213.1274 0.74
215.1067 C14H15O2+ 1 215.1067 -0.03
215.1432 C15H19O+ 2 215.143 0.83
219.1019 C13H15O3+ 2 219.1016 1.59
219.1171 C17H15+ 2 219.1168 1.25
221.0962 C16H13O+ 2 221.0961 0.45
221.1321 C17H17+ 1 221.1325 -1.8
222.1041 C16H14O+ 2 222.1039 0.65
223.1119 C16H15O+ 2 223.1117 0.53
224.1195 C16H16O+ 1 224.1196 -0.34
225.0911 C15H13O2+ 2 225.091 0.64
225.1275 C16H17O+ 2 225.1274 0.44
226.1353 C16H18O+ 2 226.1352 0.19
227.107 C15H15O2+ 2 227.1067 1.34
227.1431 C16H19O+ 2 227.143 0.48
229.1226 C15H17O2+ 2 229.1223 1.15
233.0963 C17H13O+ 2 233.0961 0.85
233.1326 C18H17+ 2 233.1325 0.36
234.1035 C17H14O+ 1 234.1039 -1.69
235.1119 C17H15O+ 2 235.1117 0.67
235.148 C18H19+ 1 235.1481 -0.54
236.1197 C17H16O+ 2 236.1196 0.44
237.1275 C17H17O+ 2 237.1274 0.58
238.1353 C17H18O+ 2 238.1352 0.52
239.1068 C16H15O2+ 2 239.1067 0.73
239.1431 C17H19O+ 2 239.143 0.37
241.1223 C16H17O2+ 2 241.1223 0.06
241.1588 C17H21O+ 2 241.1587 0.32
243.1026 C12H16FO4+ 2 243.1027 -0.55
243.117 C19H15+ 2 243.1168 0.75
244.1252 C19H16+ 2 244.1247 2.33
245.0959 C18H13O+ 1 245.0961 -0.66
245.133 C19H17+ 2 245.1325 1.97
246.1041 C18H14O+ 2 246.1039 0.71
247.1115 C18H15O+ 1 247.1117 -0.86
247.1485 C19H19+ 2 247.1481 1.67
248.1197 C18H16O+ 2 248.1196 0.38
249.1276 C18H17O+ 2 249.1274 0.84
249.1632 C19H21+ 1 249.1638 -2.16
250.1353 C18H18O+ 2 250.1352 0.49
251.1073 C17H15O2+ 2 251.1067 2.4
251.1432 C18H19O+ 2 251.143 0.51
252.151 C18H20O+ 2 252.1509 0.53
253.1225 C17H17O2+ 2 253.1223 0.84
253.1588 C18H21O+ 2 253.1587 0.43
255.1381 C17H19O2+ 2 255.138 0.52
257.1336 C20H17+ 2 257.1325 4.29
258.1402 C20H18+ 2 258.1403 -0.4
259.1118 C19H15O+ 2 259.1117 0.19
259.1477 C20H19+ 1 259.1481 -1.61
260.1198 C19H16O+ 2 260.1196 0.86
261.1274 C19H17O+ 2 261.1274 0.11
261.1642 C20H21+ 2 261.1638 1.73
262.1352 C19H18O+ 2 262.1352 -0.14
263.1068 C18H15O2+ 2 263.1067 0.55
263.1432 C19H19O+ 2 263.143 0.49
263.1796 C20H23+ 2 263.1794 0.69
264.115 C18H16O2+ 2 264.1145 1.78
264.1512 C19H20O+ 2 264.1509 1.15
265.1226 C18H17O2+ 2 265.1223 1.26
265.1588 C19H21O+ 2 265.1587 0.41
267.1381 C18H19O2+ 2 267.138 0.73
267.1745 C19H23O+ 2 267.1743 0.44
271.1107 C20H15O+ 1 271.1117 -3.99
272.1195 C20H16O+ 2 272.1196 -0.32
273.1275 C20H17O+ 2 273.1274 0.54
273.1638 C21H21+ 2 273.1638 -0.06
274.1351 C20H18O+ 2 274.1352 -0.5
275.1431 C20H19O+ 2 275.143 0.25
276.151 C20H20O+ 2 276.1509 0.63
277.1231 C16H18FO3+ 2 277.1234 -1.4
277.1588 C20H21O+ 2 277.1587 0.5
278.1667 C20H22O+ 2 278.1665 0.77
279.1387 C16H20FO3+ 2 279.1391 -1.36
279.1744 C20H23O+ 2 279.1743 0.28
281.1538 C16H22FO3+ 2 281.1547 -3.27
281.19 C20H25O+ 2 281.19 0.1
283.1347 C15H20FO4+ 1 283.134 2.53
286.1355 C21H18O+ 2 286.1352 1.1
289.1589 C21H21O+ 2 289.1587 0.86
290.1306 C20H18O2+ 2 290.1301 1.68
291.1744 C21H23O+ 2 291.1743 0.37
293.1537 C20H21O2+ 2 293.1536 0.32
294.1617 C20H22O2+ 2 294.1614 0.78
295.1335 C16H20FO4+ 2 295.134 -1.74
295.1694 C20H23O2+ 2 295.1693 0.55
296.1767 C20H24O2+ 1 296.1771 -1.25
297.149 C19H21O3+ 2 297.1485 1.75
297.1848 C20H25O2+ 2 297.1849 -0.46
301.1589 C22H21O+ 2 301.1587 0.59
304.1461 C21H20O2+ 2 304.1458 0.92
307.1694 C21H23O2+ 2 307.1693 0.4
309.185 C21H25O2+ 2 309.1849 0.43
311.164 C20H23O3+ 2 311.1642 -0.42
311.1807 C21H24FO+ 2 311.1806 0.45
315.1738 C23H23O+ 1 315.1743 -1.85
319.1695 C22H23O2+ 2 319.1693 0.73
321.1656 C22H22FO+ 1 321.1649 1.99
325.1799 C21H25O3+ 2 325.1798 0.37
327.1956 C21H27O3+ 2 327.1955 0.49
337.18 C22H25O3+ 2 337.1798 0.5
339.1763 C22H24FO2+ 1 339.1755 2.52
351.1958 C23H27O3+ 2 351.1955 1.02
353.1741 C22H25O4+ 1 353.1747 -1.94
355.1905 C22H27O4+ 2 355.1904 0.41
357.187 C22H26FO3+ 1 357.186 2.8
373.2013 C22H29O5+ 2 373.201 0.96
379.1905 C24H27O4+ 2 379.1904 0.27
397.201 C24H29O5+ 2 397.201 0.18
435.2178 C24H32FO6+ 1 435.2177 0.2
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
55.0542 65350.2 4
57.0334 127715.5 9
57.07 40077 2
59.0491 56187.5 4
61.0284 747352.1 55
67.0542 115950.3 8
69.0335 390425.9 28
69.0698 320390.2 23
71.0491 57978.8 4
75.0441 35154.9 2
79.0541 38665.2 2
81.0699 345431.3 25
83.0491 248484.6 18
83.0856 66681 4
85.0648 201396.4 14
91.0542 182579.7 13
93.0699 598898.8 44
95.0491 477230.5 35
95.0855 846819 62
97.0649 693610.9 51
99.044 107020.5 7
99.0804 55526.5 4
101.0234 2697848.2 199
101.0597 312808.3 23
103.0389 63739.3 4
105.0699 474194.6 35
107.0855 2645568.8 195
109.0649 573930.6 42
109.1012 734226.9 54
111.044 32517.9 2
111.0805 362605.3 26
113.0597 323418.8 23
115.0539 39700.3 2
115.0755 578266.8 42
117.0547 241942.1 17
117.0699 35961.9 2
119.0492 53338.1 3
119.0856 1036460.4 76
121.0648 2302303.5 169
121.1012 1329905.5 98
123.044 63791.8 4
123.0804 907117.6 66
123.1168 522066 38
125.0398 29091 2
125.0598 419788.3 30
125.0962 577356 42
127.0753 182137.1 13
129.0701 44996 3
131.0856 810748.7 59
133.0649 606895.7 44
133.1012 1222689 90
135.0805 3036376 224
137.0597 159085.5 11
137.0961 934449.6 68
139.0754 299775.1 22
139.1118 145687.6 10
143.0857 350724.8 25
145.0649 484816.8 35
145.1012 500605.2 36
147.0805 11728349 865
149.0962 3169296.5 233
151.0754 416737.3 30
151.1118 686398.2 50
153.091 1555017.2 114
155.0704 170272.6 12
155.0857 142801.7 10
157.0863 35539.2 2
157.101 223897.6 16
159.0805 2765880.8 204
161.0599 514293.2 37
161.0962 3223394.5 237
163.0754 393592.8 29
163.1117 660244.6 48
165.091 202283.7 14
167.0702 274197.2 20
167.0859 65523.6 4
167.1068 799077.1 58
169.0649 537068.9 39
169.086 153276.1 11
169.1012 120471.7 8
171.0805 4780976 352
173.0962 3922038.5 289
175.0756 352109.3 25
175.1119 482715 35
177.0911 1990759.6 146
179.0863 91977.8 6
179.1066 189381.7 13
181.0647 32776.2 2
181.0857 34162.6 2
181.1017 44824.3 3
183.0804 628212.9 46
183.117 211720 15
185.06 216615.4063 15
185.0962 3821564.5 282
187.0754 2943620.8 217
187.1118 1331932 98
189.091 435674.5 32
191.1068 119627.3 8
193.0861 400127.9 29
193.1011 111161.8 8
194.1095 36007.2 2
195.0803 277702.5 20
195.1017 664496.6 49
195.1171 114208.5 8
196.0883 137391.6 10
197.0962 1643470.1 121
197.1326 116136.6 8
198.1035 52987.7 3
199.0756 231051.6 17
199.1118 1137995.5 84
201.091 256439 18
201.1276 398924.9 29
203.1067 338219.7 24
204.0935 47139.1 3
205.1015 31507.6 2
207.0799 32184.9 2
207.1166 92862 6
208.089 67904.2 5
209.0963 1030596.4 76
209.1171 95472.4 7
209.1325 343926.8 25
210.1039 214203.9 15
211.1119 3947466.8 291
212.1195 413141.5 30
213.0913 443240 32
213.1276 2197695.5 162
215.1067 599476 44
215.1432 163544.3 12
219.1019 54674.4 4
219.1171 390157.5 28
221.0962 1564232.1 115
221.1321 269014.3 19
222.1041 788910.5 58
223.1119 2849943.5 210
224.1195 336429.3 24
225.0911 300298.8 22
225.1275 3506681 258
226.1353 51459.6 3
227.107 479362.7 35
227.1431 8613164 635
229.1226 146096.9 10
233.0963 185696 13
233.1326 131720.4 9
234.1035 49322 3
235.1119 4104374.5 303
235.148 212750.7 15
236.1197 291813.5 21
237.1275 13531030 999
238.1353 113739.2 8
239.1068 831280.1 61
239.1431 3213194 237
241.1223 1429758.2 105
241.1588 129484.6 9
243.1026 59866.9 4
243.117 38956.7 2
244.1252 64162 4
245.0959 114786 8
245.133 60219.2 4
246.1041 112932.2 8
247.1115 252191.9 18
247.1485 37077.2 2
248.1197 323122.3 23
249.1276 1867902.6 137
249.1632 279024.7 20
250.1353 117301.6 8
251.1073 282102.5 20
251.1432 2736971.8 202
252.151 37660.1 2
253.1225 2337701.5 172
253.1588 4410954.5 325
255.1381 1764978.6 130
257.1336 311481.1 22
258.1402 112159.8 8
259.1118 539237.1 39
259.1477 281732 20
260.1198 347361 25
261.1274 1444298.2 106
261.1642 113197.9 8
262.1352 672402.2 49
263.1068 331758.3 24
263.1432 2523602.2 186
263.1796 172432.8 12
264.115 40045.9 2
264.1512 96608.8 7
265.1226 181881.2 13
265.1588 1228693.8 90
267.1381 1358507.1 100
267.1745 1350821.9 99
271.1107 54166.2 3
272.1195 402840.5 29
273.1275 257279.8 18
273.1638 510878.5 37
274.1351 34938.6 2
275.1431 1973016 145
276.151 1188089 87
277.1231 706512.9 52
277.1588 5157288 380
278.1667 751987.3 55
279.1387 605788.1 44
279.1744 3161760.2 233
281.1538 409504 30
281.19 1536571.5 113
283.1347 28957.8 2
286.1355 843357.1 62
289.1589 710927.9 52
290.1306 240823.3 17
291.1744 10285370 759
293.1537 479381.5 35
294.1617 152011.3 11
295.1335 349522 25
295.1694 1597384.9 117
296.1767 156643.8 11
297.149 63819.3 4
297.1848 346407 25
301.1589 5083714.5 375
304.1461 411371.9 30
306.1615 148473.5625 10
307.1694 1292665.8 95
309.185 5579769 411
311.164 193313.2 14
311.1807 54935.7 4
315.1738 33131.9 2
319.1695 7502683 553
321.1656 60185.1 4
325.1799 758248.2 55
327.1956 1167808.6 86
337.18 4924698 363
339.1763 168653.5 12
351.1958 685714.9 50
353.1741 31645.6 2
355.1905 1507315.1 111
357.187 129700.7 9
361.1805 342252.2188 25
373.2013 66056 4
379.1905 1055971.5 77
397.201 1431057.5 105
435.2178 482099.8 35
//
