ACCESSION: MSBNK-Eawag-EQ326408
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-016r-4910000000-b4ede11900f9e984dd7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.85
55.0179 C3H3O+ 1 55.0178 0.71
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 0.68
59.0292 C3H4F+ 1 59.0292 0.94
61.0285 C2H5O2+ 1 61.0284 1.54
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 -0.26
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 -0.18
67.0543 C5H7+ 1 67.0542 0.65
69.0335 C4H5O+ 1 69.0335 -0.02
71.0127 C3H3O2+ 1 71.0128 -0.36
74.015 C6H2+ 1 74.0151 -1.64
75.0229 C6H3+ 1 75.0229 -0.62
76.0308 C6H4+ 1 76.0308 0.24
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.17
81.0336 C5H5O+ 1 81.0335 0.73
81.0698 C6H9+ 1 81.0699 -1.07
83.0292 C5H4F+ 1 83.0292 0.3
87.0229 C7H3+ 1 87.0229 0.15
88.0306 C7H4+ 1 88.0308 -1.61
89.0386 C7H5+ 1 89.0386 0.38
91.0543 C7H7+ 1 91.0542 0.7
93.0699 C7H9+ 1 93.0699 0.57
94.0414 C6H6O+ 1 94.0413 0.89
95.0492 C6H7O+ 1 95.0491 0.62
101.0385 C8H5+ 1 101.0386 -0.86
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.42
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 0.72
105.07 C8H9+ 1 105.0699 0.98
107.0492 C7H7O+ 1 107.0491 0.18
109.0449 C7H6F+ 1 109.0448 1.06
109.0647 C7H9O+ 1 109.0648 -0.47
113.0387 C9H5+ 1 113.0386 1
114.0467 C9H6+ 1 114.0464 2.27
115.0543 C9H7+ 1 115.0542 0.64
116.0621 C9H8+ 1 116.0621 0.5
117.0699 C9H9+ 1 117.0699 0.11
118.0414 C8H6O+ 1 118.0413 0.71
119.0493 C8H7O+ 1 119.0491 1.67
119.0858 C9H11+ 1 119.0855 2.55
121.0649 C8H9O+ 1 121.0648 1.15
125.0393 C7H6FO+ 1 125.0397 -2.95
126.0465 C10H6+ 1 126.0464 0.46
127.0543 C10H7+ 1 127.0542 0.66
128.0621 C10H8+ 1 128.0621 0.38
129.0446 C8H5N2+ 1 129.0447 -1.2
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.91
131.0492 C9H7O+ 1 131.0491 0.75
132.0571 C9H8O+ 1 132.057 1.16
133.0449 C9H6F+ 1 133.0448 0.56
139.0543 C11H7+ 1 139.0542 0.38
140.0621 C11H8+ 1 140.0621 0.42
141.0699 C11H9+ 1 141.0699 0.24
142.0778 C11H10+ 1 142.0777 0.76
144.057 C10H8O+ 1 144.057 0.44
145.0649 C10H9O+ 1 145.0648 0.47
146.0526 C10H7F+ 1 146.0526 -0.34
150.0461 C12H6+ 1 150.0464 -1.94
151.0541 C12H7+ 1 151.0542 -0.57
152.0622 C12H8+ 1 152.0621 0.65
153.07 C12H9+ 1 153.0699 0.48
154.0779 C12H10+ 1 154.0777 1.22
155.0493 C11H7O+ 1 155.0491 0.7
155.0604 C10H7N2+ 1 155.0604 0.29
157.0651 C11H9O+ 1 157.0648 1.97
158.0723 C11H10O+ 1 158.0726 -1.75
159.0606 C11H8F+ 1 159.0605 0.6
163.0543 C13H7+ 1 163.0542 0.45
164.062 C13H8+ 1 164.0621 -0.01
165.07 C13H9+ 1 165.0699 0.69
166.0779 C13H10+ 1 166.0777 1.43
167.0856 C13H11+ 1 167.0855 0.2
168.0571 C12H8O+ 1 168.057 0.5
169.0649 C12H9O+ 1 169.0648 0.64
176.0622 C14H8+ 1 176.0621 0.84
177.07 C14H9+ 1 177.0699 0.53
178.0778 C14H10+ 1 178.0777 0.44
179.0605 C12H7N2+ 1 179.0604 0.59
179.0856 C14H11+ 1 179.0855 0.3
180.0932 C14H12+ 1 180.0934 -1.12
181.0648 C13H9O+ 1 181.0648 -0.01
182.0728 C13H10O+ 1 182.0726 0.73
183.0606 C13H8F+ 1 183.0605 1.01
183.0806 C13H11O+ 1 183.0804 0.87
187.0545 C15H7+ 2 187.0542 1.19
188.0619 C15H8+ 1 188.0621 -0.59
189.07 C15H9+ 1 189.0699 0.49
190.0777 C15H10+ 1 190.0777 0.2
191.0856 C15H11+ 1 191.0855 0.44
192.0571 C14H8O+ 1 192.057 0.59
192.0934 C15H12+ 1 192.0934 0.25
193.0656 C14H9O+ 2 193.0648 4.34
194.073 C14H10O+ 2 194.0726 1.82
195.0805 C14H11O+ 1 195.0804 0.4
196.0518 C13H8O2+ 1 196.0519 -0.51
200.0621 C16H8+ 1 200.0621 0.44
201.0698 C16H9+ 1 201.0699 -0.58
202.0778 C16H10+ 1 202.0777 0.44
203.0856 C16H11+ 1 203.0855 0.61
204.0938 C16H12+ 2 204.0934 1.95
205.065 C15H9O+ 2 205.0648 0.87
206.0731 C15H10O+ 2 206.0726 2.3
207.0805 C15H11O+ 1 207.0804 0.38
213.0702 C17H9+ 2 213.0699 1.33
214.0776 C17H10+ 1 214.0777 -0.43
215.0857 C17H11+ 2 215.0855 0.62
216.0939 C17H12+ 2 216.0934 2.44
217.1012 C17H13+ 1 217.1012 -0.08
218.073 C16H10O+ 2 218.0726 1.62
219.0805 C16H11O+ 1 219.0804 0.04
220.0882 C16H12O+ 1 220.0883 -0.35
221.0967 C16H13O+ 2 221.0961 2.84
225.0695 C18H9+ 1 225.0699 -1.63
226.0778 C18H10+ 2 226.0777 0.35
227.086 C18H11+ 2 227.0855 2
228.0935 C18H12+ 2 228.0934 0.52
229.0648 C17H9O+ 1 229.0648 -0.09
229.1015 C18H13+ 2 229.1012 1.41
231.0807 C17H11O+ 2 231.0804 0.95
232.0884 C17H12O+ 2 232.0883 0.49
239.0855 C19H11+ 2 239.0855 -0.2
240.0932 C19H12+ 1 240.0934 -0.63
242.0721 C18H10O+ 1 242.0726 -2.05
243.0811 C18H11O+ 2 243.0804 2.54
250.0775 C20H10+ 1 250.0777 -0.77
252.0932 C20H12+ 1 252.0934 -0.48
269.0955 C20H13O+ 1 269.0961 -2.12
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
50.0151 1039179.3 96
51.023 1625564.8 151
53.0022 318796.6 29
53.0386 1905282.5 177
53.9975 27612.7 2
55.0179 456846.5 42
55.0542 394760.2 36
57.0335 45143.5 4
59.0292 29501.6 2
61.0285 30849 2
62.0151 119581.5 11
63.0229 563482.1 52
65.0386 5079344 472
66.0464 179176.4 16
67.0543 481321.9 44
69.0335 88215 8
71.0127 58257.9 5
74.015 52935.3 4
75.0229 268773.5 24
76.0308 118859.9 11
77.0386 2289690 212
78.0464 1557186.1 144
79.0542 1596239.5 148
81.0336 299479.6 27
81.0698 40730.4 3
83.0292 59733 5
87.0229 45571.5 4
88.0306 28353.1 2
89.0386 972385.7 90
91.0543 9282545 862
93.0699 193339.5 17
94.0414 191741.8 17
95.0492 5732237.5 532
101.0385 44655.7 4
102.0465 1276827.5 118
103.0543 2575701 239
104.0621 397097.8 36
105.0448 3093391.8 287
105.07 509362.5 47
107.0492 492904.7 45
109.0449 155180.9 14
109.0647 45404 4
113.0387 23092 2
114.0467 50013.4 4
115.0543 10747464 999
116.0621 744125.3 69
117.0699 509297.1 47
118.0414 28099.5 2
119.0493 51299.5 4
119.0858 25254.9 2
121.0649 176409.1 16
125.0393 103448.7 9
126.0465 572872.1 53
127.0543 893769 83
128.0621 7564819 703
129.0446 126323.7 11
129.0699 857434.8 79
130.0778 106570.7 9
131.0492 1764030.4 163
132.0571 245612.4 22
133.0449 199473.9 18
139.0543 1111220.2 103
140.0621 174543.2 16
141.0699 2000097.6 185
142.0778 133800.7 12
144.057 231164.4 21
145.0649 902141.7 83
146.0526 116181.2 10
150.0461 244681.4 22
151.0541 211466.1 19
152.0622 5851436.5 543
153.07 1455559.2 135
154.0779 140554 13
155.0493 114215.4 10
155.0604 1265026.2 117
157.0651 285734.2 26
158.0723 32580.1 3
159.0606 39810.9 3
163.0543 607642.5 56
164.062 531859.3 49
165.07 5680848 528
166.0779 294049.3 27
167.0856 158032.1 14
168.0571 494543.8 45
169.0649 1192148.6 110
176.0622 1837889.2 170
177.07 1302741.4 121
178.0778 4872160.5 452
179.0605 345911.1 32
179.0856 577108.1 53
180.0932 29559.8 2
181.0648 855484.1 79
182.0728 99152 9
183.0606 52086.7 4
183.0806 39654.1 3
187.0545 236887.6 22
188.0619 222209.6 20
189.07 5041895.5 468
190.0777 765550.5 71
191.0856 662057.1 61
192.0571 149156.3 13
192.0934 30431.2 2
193.0656 37817.8 3
194.073 210063.5 19
195.0805 94781.5 8
196.0518 103506.9 9
200.0621 346554.8 32
201.0698 353482.2 32
202.0778 4023206 373
203.0856 700632.6 65
204.0938 47651.3 4
205.065 547139.9 50
206.0731 86032.3 7
207.0805 153506.2 14
213.0702 558651.4 51
214.0776 131209.8 12
215.0857 1484705.6 138
216.0939 36124 3
217.1012 32277.4 3
218.073 283946.1 26
219.0805 356702.7 33
220.0882 23246.7 2
221.0967 35863 3
225.0695 30317.5 2
226.0778 1319639.5 122
227.086 330430.1 30
228.0935 378283.5 35
229.0648 48583.4 4
229.1015 102780 9
231.0807 357565.6 33
232.0884 25246.8 2
239.0855 424437.5 39
240.0932 29032.8 2
242.0721 48332.9 4
243.0811 43451.5 4
250.0775 103389.4 9
252.0932 44432.4 4
269.0955 22793.9 2
//
