ACCESSION: MSBNK-Eawag-EQ326401
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0ap1-0239100000-8da1184f5b844327412e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0284 C2H5O2+ 1 61.0284 0.4
69.0696 C5H9+ 1 69.0699 -3.28
85.0645 C5H9O+ 1 85.0648 -3.54
93.0699 C7H9+ 1 93.0699 -0.18
95.0491 C6H7O+ 1 95.0491 -0.12
95.0856 C7H11+ 1 95.0855 1.19
97.0648 C6H9O+ 1 97.0648 0.3
99.0805 C6H11O+ 1 99.0804 0.69
101.0234 C4H5O3+ 1 101.0233 0.49
103.0387 C4H7O3+ 1 103.039 -2.82
107.0855 C8H11+ 1 107.0855 0.03
109.0648 C7H9O+ 1 109.0648 0.45
109.1013 C8H13+ 1 109.1012 1.22
111.0804 C7H11O+ 1 111.0804 -0.64
113.0596 C6H9O2+ 1 113.0597 -0.85
115.0754 C6H11O2+ 1 115.0754 0.3
117.0543 C5H9O3+ 1 117.0546 -2.31
119.0854 C9H11+ 1 119.0855 -1.15
121.0645 C8H9O+ 1 121.0648 -2.16
121.1012 C9H13+ 1 121.1012 0.11
123.0804 C8H11O+ 1 123.0804 -0.34
123.1169 C9H15+ 1 123.1168 0.59
125.0597 C7H9O2+ 1 125.0597 -0.21
125.096 C8H13O+ 1 125.0961 -0.57
131.0855 C10H11+ 1 131.0855 0.02
133.1013 C10H13+ 1 133.1012 0.85
135.0804 C9H11O+ 1 135.0804 -0.31
137.0599 C8H9O2+ 1 137.0597 1.2
137.0962 C9H13O+ 1 137.0961 1.01
139.0754 C8H11O2+ 1 139.0754 0.1
141.0541 C7H9O3+ 1 141.0546 -3.34
145.1013 C11H13+ 1 145.1012 0.64
147.0805 C10H11O+ 1 147.0804 0.13
149.0962 C10H13O+ 1 149.0961 0.46
151.0753 C9H11O2+ 1 151.0754 -0.44
151.1118 C10H15O+ 1 151.1117 0.52
153.0911 C9H13O2+ 1 153.091 0.68
155.0703 C8H11O3+ 1 155.0703 -0.07
157.0856 C8H13O3+ 1 157.0859 -1.85
157.1016 C12H13+ 2 157.1012 2.5
159.0804 C11H11O+ 1 159.0804 -0.01
161.0596 C10H9O2+ 1 161.0597 -0.91
161.0961 C11H13O+ 1 161.0961 0.18
163.0754 C10H11O2+ 1 163.0754 0.09
163.1118 C11H15O+ 1 163.1117 0.3
165.091 C10H13O2+ 1 165.091 -0.22
167.0705 C9H11O3+ 1 167.0703 1.43
167.1068 C10H15O2+ 1 167.1067 0.86
169.0645 C12H9O+ 1 169.0648 -1.55
169.0858 C9H13O3+ 1 169.0859 -0.95
171.0804 C12H11O+ 1 171.0804 -0.01
173.0962 C12H13O+ 1 173.0961 0.4
175.1119 C12H15O+ 1 175.1117 0.62
177.0911 C11H13O2+ 1 177.091 0.7
179.1065 C11H15O2+ 1 179.1067 -0.59
183.0805 C13H11O+ 1 183.0804 0.37
183.1169 C14H15+ 1 183.1168 0.24
185.0961 C13H13O+ 1 185.0961 0.32
187.0754 C12H11O2+ 1 187.0754 0.29
187.1118 C13H15O+ 1 187.1117 0.26
189.0908 C12H13O2+ 1 189.091 -1.09
191.1068 C12H15O2+ 1 191.1067 0.81
195.1017 C11H15O3+ 1 195.1016 0.46
197.0963 C14H13O+ 2 197.0961 1.01
199.0754 C13H11O2+ 1 199.0754 0.17
199.1118 C14H15O+ 1 199.1117 0.39
201.0908 C13H13O2+ 1 201.091 -0.78
201.1273 C14H17O+ 1 201.1274 -0.7
203.1067 C13H15O2+ 1 203.1067 0.17
209.0963 C15H13O+ 2 209.0961 1.05
209.1173 C12H17O3+ 1 209.1172 0.33
211.1119 C15H15O+ 2 211.1117 0.61
213.091 C14H13O2+ 1 213.091 -0.22
213.1275 C15H17O+ 2 213.1274 0.6
215.1072 C14H15O2+ 2 215.1067 2.48
215.1429 C15H19O+ 1 215.143 -0.8
219.1015 C13H15O3+ 1 219.1016 -0.41
221.0961 C16H13O+ 1 221.0961 -0.1
221.1329 C17H17+ 2 221.1325 1.91
222.1036 C16H14O+ 1 222.1039 -1.47
223.1119 C16H15O+ 2 223.1117 0.67
224.1194 C16H16O+ 1 224.1196 -0.88
225.091 C15H13O2+ 1 225.091 -0.2
225.1276 C16H17O+ 2 225.1274 0.97
227.1064 C15H15O2+ 1 227.1067 -1.08
227.1432 C16H19O+ 2 227.143 0.61
229.1226 C15H17O2+ 2 229.1223 1.24
235.1118 C17H15O+ 2 235.1117 0.29
237.1275 C17H17O+ 2 237.1274 0.37
239.1069 C16H15O2+ 2 239.1067 1.02
239.1431 C17H19O+ 2 239.143 0.37
241.1225 C16H17O2+ 2 241.1223 0.68
241.1582 C17H21O+ 1 241.1587 -2
247.1116 C18H15O+ 2 247.1117 -0.37
249.1279 C18H17O+ 2 249.1274 1.88
251.1069 C17H15O2+ 2 251.1067 0.89
251.1432 C18H19O+ 2 251.143 0.51
253.1224 C17H17O2+ 2 253.1223 0.45
253.1588 C18H21O+ 2 253.1587 0.35
255.1381 C17H19O2+ 2 255.138 0.41
257.1337 C20H17+ 2 257.1325 4.76
261.1274 C19H17O+ 2 261.1274 -0.12
263.143 C19H19O+ 2 263.143 -0.2
263.1799 C20H23+ 2 263.1794 1.76
265.1226 C18H17O2+ 2 265.1223 1.26
265.1587 C19H21O+ 2 265.1587 -0.16
267.1381 C18H19O2+ 2 267.138 0.73
267.1746 C19H23O+ 2 267.1743 0.89
273.128 C20H17O+ 2 273.1274 2.12
273.1639 C21H21+ 2 273.1638 0.38
275.1432 C20H19O+ 2 275.143 0.68
276.1513 C20H20O+ 2 276.1509 1.42
277.1237 C16H18FO3+ 1 277.1234 1.01
277.1588 C20H21O+ 2 277.1587 0.5
278.1658 C20H22O+ 1 278.1665 -2.72
279.1385 C19H19O2+ 2 279.138 1.98
279.1745 C20H23O+ 2 279.1743 0.64
281.1559 C16H22FO3+ 1 281.1547 4.09
281.1901 C20H25O+ 2 281.19 0.42
289.159 C21H21O+ 2 289.1587 1.17
291.1744 C21H23O+ 2 291.1743 0.37
293.1541 C20H21O2+ 2 293.1536 1.55
295.1335 C16H20FO4+ 2 295.134 -1.84
295.1695 C20H23O2+ 2 295.1693 0.76
297.1485 C19H21O3+ 2 297.1485 -0.1
297.1848 C20H25O2+ 2 297.1849 -0.36
301.1588 C22H21O+ 2 301.1587 0.49
307.1694 C21H23O2+ 2 307.1693 0.4
309.1851 C21H25O2+ 2 309.1849 0.63
311.1647 C20H23O3+ 2 311.1642 1.57
311.1811 C21H24FO+ 1 311.1806 1.7
315.1754 C23H23O+ 2 315.1743 3.26
319.1695 C22H23O2+ 2 319.1693 0.83
321.1647 C22H22FO+ 1 321.1649 -0.68
325.18 C21H25O3+ 2 325.1798 0.46
327.1956 C21H27O3+ 2 327.1955 0.49
337.18 C22H25O3+ 2 337.1798 0.59
339.176 C22H24FO2+ 1 339.1755 1.61
351.1958 C23H27O3+ 2 351.1955 0.94
353.1752 C22H25O4+ 2 353.1747 1.43
355.1907 C22H27O4+ 2 355.1904 0.74
357.1862 C22H26FO3+ 1 357.186 0.42
373.2012 C22H29O5+ 2 373.201 0.56
379.1907 C24H27O4+ 2 379.1904 0.75
397.2014 C24H29O5+ 2 397.201 1.03
435.2181 C24H32FO6+ 1 435.2177 0.77
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
61.0284 236282.2 9
69.0696 26571.9 1
85.0645 31514.5 1
93.0699 29063.6 1
95.0491 52775.1 2
95.0856 186868.6 7
97.0648 198595.3 7
99.0805 33481.9 1
101.0234 943148.8 37
103.0387 25209.6 1
107.0855 601649.9 24
109.0648 183644.2 7
109.1013 209629.5 8
111.0804 104151.7 4
113.0596 64157.3 2
115.0754 264280.9 10
117.0543 40152.2 1
119.0854 141964.5 5
121.0645 186969.7 7
121.1012 284676.6 11
123.0804 190961.1 7
123.1169 315001 12
125.0597 41677 1
125.096 94774.5 3
131.0855 46939.6 1
133.1013 392597.2 15
135.0804 741644.1 29
137.0599 28644.4 1
137.0962 340847 13
139.0754 40588.4 1
141.0541 29611.3 1
145.1013 41894.9 1
147.0805 3993179.5 159
149.0962 1541504.6 61
151.0753 158701.9 6
151.1118 888469.2 35
153.0911 488066.5 19
155.0703 37359.2 1
157.0856 39255.3 1
157.1016 27097.2 1
159.0804 564388.1 22
161.0596 301005.5 12
161.0961 1723614 68
163.0754 258123.2 10
163.1118 488902.3 19
165.091 29684.5 1
167.0705 197329.7 7
167.1068 313257.5 12
169.0645 188729.4 7
169.0858 56102.1 2
171.0804 961229.9 38
173.0962 1107458 44
175.1119 107805.3 4
177.0911 1337556 53
179.1065 132445 5
183.0805 324229.5 12
183.1169 43032.5 1
185.0961 1573366.4 62
187.0754 1075987.8 42
187.1118 286513.5 11
189.0908 231118 9
191.1068 156695.6 6
195.1017 1089600.1 43
197.0963 238894.6 9
199.0754 35774.3 1
199.1118 418713.2 16
201.0908 131568.1 5
201.1273 219494.6 8
203.1067 362086.2 14
209.0963 166821 6
209.1173 214713.9 8
211.1119 1103040.2 44
213.091 148620.5 5
213.1275 794970.4 31
215.1072 228375.3 9
215.1429 118142 4
219.1015 60357.5 2
221.0961 349932.6 13
221.1329 26127.2 1
222.1036 32122.4 1
223.1119 696742.8 27
224.1194 46257.4 1
225.091 113303.4 4
225.1276 950581.4 37
227.1064 220434.7 8
227.1432 3395920.2 135
229.1226 38439 1
235.1118 849890.1 33
237.1275 5795245.5 231
239.1069 364445.8 14
239.1431 673307.6 26
241.1225 663219.9 26
241.1582 45996.7 1
247.1116 28263.5 1
249.1279 442905.7 17
251.1069 173676.5 6
251.1432 1055285.6 42
253.1224 1146357.1 45
253.1588 686816.1 27
255.1381 730226.5 29
257.1337 113981.9 4
261.1274 576108.9 23
263.143 672996.1 26
263.1799 41915.8 1
265.1226 56542.6 2
265.1587 572973.6 22
267.1381 1037697 41
267.1746 835698.8 33
273.128 46570.5 1
273.1639 56372.3 2
275.1432 1296910.5 51
276.1513 50852.7 2
277.1237 242517.1 9
277.1588 2230611.5 89
278.1658 33880.1 1
279.1385 473718.3 18
279.1745 2548327.2 101
281.1559 206651.2 8
281.1901 2814142.8 112
289.159 317087.4 12
291.1744 6950376.5 277
293.1541 615991.8 24
295.1335 701278.9 28
295.1695 1480156.1 59
297.1485 32197.4 1
297.1848 601255.6 24
301.1588 3690455.2 147
307.1694 892019.4 35
309.1851 20168572 805
311.1647 100680.7 4
311.1811 127417 5
315.1754 33319.9 1
319.1695 15259745 609
321.1647 102411.8 4
325.18 1134502.6 45
327.1956 6591443 263
337.18 19192180 766
339.176 537422.7 21
351.1958 1010344.2 40
353.1752 114456.2 4
355.1907 13461250 537
357.1862 406276.3 16
361.18 1027271.75 41
369.2061 437476 17
373.2012 1645964.8 65
379.1907 4713763 188
397.2014 25005250 999
399.1972 294048.5 11
415.2119 10856985 433
435.2181 3532945.8 141
//
