ACCESSION: MSBNK-Eawag-EQ326455
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 479.2081
MS$FOCUSED_ION: PRECURSOR_M/Z 433.2032
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$SPLASH: splash10-0a4i-9110000000-30dfc398893d2b59132e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.6
59.0138 C2H3O2- 1 59.0139 -0.56
71.0139 C3H3O2- 1 71.0139 0.24
71.0502 C4H7O- 1 71.0502 0.02
73.0296 C3H5O2- 1 73.0295 1.19
81.0345 C5H5O- 1 81.0346 -1.34
83.0502 C5H7O- 1 83.0502 0.02
93.0346 C6H5O- 1 93.0346 -0.2
95.0502 C6H7O- 1 95.0502 -0.83
97.0659 C6H9O- 1 97.0659 -0.19
99.045 C5H7O2- 1 99.0452 -1.14
101.0243 C4H5O3- 1 101.0244 -1.36
107.0502 C7H7O- 1 107.0502 -0.36
109.0658 C7H9O- 1 109.0659 -0.9
119.0502 C8H7O- 1 119.0502 0.01
121.0295 C7H5O2- 1 121.0295 -0.27
121.0658 C8H9O- 1 121.0659 -0.48
122.0373 C7H6O2- 1 122.0373 -0.48
123.0451 C7H7O2- 1 123.0452 -0.51
123.0814 C8H11O- 1 123.0815 -1.21
130.0423 C9H6O- 1 130.0424 -0.87
131.0501 C9H7O- 1 131.0502 -0.9
133.0658 C9H9O- 1 133.0659 -0.36
135.0451 C8H7O2- 1 135.0452 -0.47
135.0816 C9H11O- 1 135.0815 0.6
136.0527 C8H8O2- 1 136.053 -1.97
137.0607 C8H9O2- 1 137.0608 -1.12
143.0502 C10H7O- 1 143.0502 -0.48
144.0578 C10H8O- 1 144.0581 -1.76
145.0659 C10H9O- 1 145.0659 -0.2
147.0451 C9H7O2- 1 147.0452 -0.36
147.0815 C10H11O- 1 147.0815 -0.06
148.0529 C9H8O2- 1 148.053 -0.53
149.0607 C9H9O2- 1 149.0608 -0.62
151.0764 C9H11O2- 1 151.0765 -0.02
156.0579 C11H8O- 1 156.0581 -1.05
157.0658 C11H9O- 1 157.0659 -0.31
158.0372 C10H6O2- 1 158.0373 -0.68
159.045 C10H7O2- 1 159.0452 -0.84
159.0815 C11H11O- 1 159.0815 -0.12
160.0529 C10H8O2- 1 160.053 -0.3
161.0608 C10H9O2- 1 161.0608 0.1
163.0765 C10H11O2- 1 163.0765 0.59
167.0863 C13H11- 1 167.0866 -2.24
169.0658 C12H9O- 1 169.0659 -0.41
171.0452 C11H7O2- 1 171.0452 0.16
171.0815 C12H11O- 1 171.0815 -0.23
172.053 C11H8O2- 1 172.053 -0.16
173.0607 C11H9O2- 1 173.0608 -0.77
173.0969 C12H13O- 1 173.0972 -1.61
174.0683 C11H10O2- 1 174.0686 -1.83
175.04 C10H7O3- 1 175.0401 -0.67
175.0764 C11H11O2- 1 175.0765 -0.25
176.0477 C10H8O3- 1 176.0479 -0.98
181.0654 C13H9O- 1 181.0659 -2.59
183.0814 C13H11O- 1 183.0815 -0.48
185.0607 C12H9O2- 1 185.0608 -0.67
186.0686 C12H10O2- 1 186.0686 -0.31
187.0765 C12H11O2- 1 187.0765 0.36
189.0557 C11H9O3- 1 189.0557 -0.36
189.0918 C12H13O2- 1 189.0921 -1.44
190.0634 C11H10O3- 1 190.0635 -0.54
191.0714 C11H11O3- 1 191.0714 0.17
193.0658 C14H9O- 1 193.0659 -0.3
194.0736 C14H10O- 1 194.0737 -0.43
195.0814 C14H11O- 1 195.0815 -0.66
197.0606 C13H9O2- 1 197.0608 -0.88
197.0971 C14H13O- 1 197.0972 -0.3
199.0763 C13H11O2- 1 199.0765 -0.77
203.0713 C12H11O3- 1 203.0714 -0.14
206.0735 C15H10O- 1 206.0737 -0.89
207.0815 C15H11O- 1 207.0815 -0.23
208.0891 C15H12O- 1 208.0894 -1.03
209.0972 C15H13O- 1 209.0972 0.1
210.0685 C14H10O2- 1 210.0686 -0.66
211.0766 C14H11O2- 2 211.0765 0.74
220.0892 C16H12O- 1 220.0894 -0.52
221.0971 C16H13O- 1 221.0972 -0.31
223.0763 C15H11O2- 1 223.0765 -0.55
223.1129 C16H15O- 2 223.1128 0.19
224.0841 C15H12O2- 1 224.0843 -0.93
225.0921 C15H13O2- 1 225.0921 -0.06
232.089 C17H12O- 1 232.0894 -1.44
233.097 C17H13O- 1 233.0972 -0.77
235.1126 C17H15O- 1 235.1128 -0.93
237.0921 C16H13O2- 2 237.0921 0.03
239.1076 C16H15O2- 1 239.1078 -0.52
245.0968 C18H13O- 1 245.0972 -1.5
246.1048 C18H14O- 1 246.105 -0.79
247.0762 C17H11O2- 1 247.0765 -1.23
247.1127 C18H15O- 1 247.1128 -0.72
249.092 C17H13O2- 1 249.0921 -0.41
249.1282 C18H17O- 1 249.1285 -1
251.1074 C17H15O2- 1 251.1078 -1.25
259.0765 C18H11O2- 2 259.0765 0.1
260.084 C18H12O2- 1 260.0843 -1.22
261.0919 C18H13O2- 1 261.0921 -0.82
261.1282 C19H17O- 1 261.1285 -1.18
262.0997 C18H14O2- 1 262.0999 -0.95
263.1075 C18H15O2- 1 263.1078 -0.89
264.1157 C18H16O2- 2 264.1156 0.46
265.1233 C18H17O2- 2 265.1234 -0.28
273.0922 C19H13O2- 2 273.0921 0.35
274.0998 C19H14O2- 2 274.0999 -0.58
275.1076 C19H15O2- 2 275.1078 -0.41
276.079 C18H12O3- 2 276.0792 -0.77
277.0869 C18H13O3- 2 277.087 -0.57
277.1226 C19H17O2- 1 277.1234 -2.83
279.1025 C18H15O3- 2 279.1027 -0.46
279.1388 C19H19O2- 1 279.1391 -1.02
281.118 C18H17O3- 1 281.1183 -0.95
289.0873 C19H13O3- 2 289.087 0.84
289.1236 C20H17O2- 2 289.1234 0.58
290.0951 C19H14O3- 2 290.0948 0.89
291.1027 C19H15O3- 2 291.1027 0.01
292.1105 C19H16O3- 2 292.1105 -0.04
293.1183 C19H17O3- 2 293.1183 -0.2
295.1336 C19H19O3- 2 295.134 -1.11
296.1416 C19H20O3- 2 296.1418 -0.52
305.1183 C20H17O3- 2 305.1183 0.04
307.1336 C20H19O3- 2 307.134 -1.13
309.1132 C19H17O4- 2 309.1132 -0.01
309.1498 C20H21O3- 2 309.1496 0.69
311.1291 C19H19O4- 2 311.1289 0.73
323.1286 C20H19O4- 2 323.1289 -0.72
325.1448 C20H21O4- 2 325.1445 0.73
337.1449 C21H21O4- 2 337.1445 1
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
55.0189 5415.6 1
59.0138 4854111 999
71.0139 11354.2 2
71.0502 7266.6 1
73.0296 24366.8 5
81.0345 5925.5 1
83.0502 11970.4 2
93.0346 6100.4 1
95.0502 9580.3 1
97.0659 7814.3 1
99.045 9783.4 2
101.0243 4876.1 1
107.0502 18873.1 3
109.0658 5944.7 1
119.0502 16350.9 3
121.0295 12312.7 2
121.0658 74723.8 15
122.0373 6972.8 1
123.0451 18078.5 3
123.0814 5510.9 1
130.0423 10457.4 2
131.0501 20762.4 4
133.0658 67278 13
135.0451 12445 2
135.0816 7185.3 1
136.0527 6307 1
137.0607 15485.1 3
143.0502 28396.5 5
144.0578 9737.7 2
145.0659 28777.2 5
147.0451 10530 2
147.0815 37449.9 7
148.0529 5977.3 1
149.0607 37044.8 7
151.0764 10161 2
156.0579 5139.2 1
157.0658 31964.1 6
158.0372 13303.6 2
159.045 11967.6 2
159.0815 15673.5 3
160.0529 5898.7 1
161.0608 24516.9 5
163.0765 6147.6 1
167.0863 5391.6 1
169.0658 19772.4 4
171.0452 22572.3 4
171.0815 19724.3 4
172.053 21968.4 4
173.0607 22381.9 4
173.0969 7779.3 1
174.0683 5974.4 1
175.04 51609.9 10
175.0764 14640.2 3
176.0477 9229.2 1
181.0654 5248.3 1
183.0814 8374.9 1
185.0607 37351 7
186.0686 21845 4
187.0765 12182.8 2
189.0557 23834.4 4
189.0918 5273 1
190.0634 10037.6 2
191.0714 9181.5 1
193.0658 7822.6 1
194.0736 10888.2 2
195.0814 14830.3 3
197.0606 27174.2 5
197.0971 5008.1 1
199.0763 6133.7 1
203.0713 16650.6 3
206.0735 6267.8 1
207.0815 15337.4 3
208.0891 8648.6 1
209.0972 15353.6 3
210.0685 5833.5 1
211.0766 8028.3 1
220.0892 5801.6 1
221.0971 13096.9 2
223.0763 17200.6 3
223.1129 7551.3 1
224.0841 6318.5 1
225.0921 8875.5 1
232.089 8251.5 1
233.097 11014.2 2
235.1126 9470.7 1
237.0921 7424.5 1
239.1076 6629.5 1
245.0968 8489.8 1
246.1048 5619.9 1
247.0762 4972.8 1
247.1127 23827.3 4
249.092 23038.9 4
249.1282 12769.1 2
251.1074 5249.5 1
259.0765 5880 1
260.084 18367.5 3
261.0919 13841.1 2
261.1282 5720.7 1
262.0997 4879.3 1
263.1075 28695 5
264.1157 7830.4 1
265.1233 21163.7 4
273.0922 10741.8 2
274.0998 5516.7 1
275.1076 20290.6 4
276.079 12085.6 2
277.0869 183402.9 37
277.1226 20174.7 4
279.1025 6772.8 1
279.1388 8981.9 1
281.118 7644.9 1
289.0873 8053.2 1
289.1236 8763 1
290.0951 7805.7 1
291.1027 97053 19
292.1105 43015.4 8
293.1183 30898.4 6
295.1336 17544.2 3
296.1416 9041 1
305.1183 20917.8 4
307.1336 9962.3 2
309.1132 10473 2
309.1498 7051.8 1
311.1291 12305.4 2
323.1286 6484.2 1
325.1448 8093.1 1
337.1449 11995.1 2
//