ACCESSION: MSBNK-Eawag-EQ326405
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 10.2 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$SPLASH: splash10-05i3-2930000000-d4c883b01049bb91de75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -1.11
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.79
57.0335 C3H5O+ 1 57.0335 -0.02
57.0699 C4H9+ 1 57.0699 0.76
59.0491 C3H7O+ 1 59.0491 -1.38
61.0284 C2H5O2+ 1 61.0284 0.23
63.0227 C5H3+ 1 63.0229 -3.75
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 1 67.0542 0.35
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 0.48
71.0128 C3H3O2+ 1 71.0128 0.62
71.0491 C4H7O+ 1 71.0491 0.12
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 0.6
81.0699 C6H9+ 1 81.0699 0.53
83.0492 C5H7O+ 1 83.0491 0.35
85.0648 C5H9O+ 1 85.0648 0.1
91.0543 C7H7+ 1 91.0542 0.7
92.062 C7H8+ 1 92.0621 -0.45
93.07 C7H9+ 1 93.0699 0.79
95.0492 C6H7O+ 1 95.0491 0.72
95.0855 C7H11+ 1 95.0855 0.24
97.0649 C6H9O+ 1 97.0648 0.6
99.044 C5H7O2+ 1 99.0441 -0.56
101.0235 C4H5O3+ 1 101.0233 1.58
102.0464 C8H6+ 1 102.0464 -0.02
103.0543 C8H7+ 1 103.0542 0.42
104.0622 C8H8+ 1 104.0621 1.14
105.0448 C6H5N2+ 1 105.0447 0.62
105.07 C8H9+ 1 105.0699 0.7
107.0492 C7H7O+ 1 107.0491 0.36
107.0856 C8H11+ 1 107.0855 0.5
108.0568 C7H8O+ 1 108.057 -1.54
109.0447 C7H6F+ 1 109.0448 -0.59
109.0649 C7H9O+ 1 109.0648 0.81
109.1011 C8H13+ 1 109.1012 -0.34
111.0805 C7H11O+ 1 111.0804 0.53
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.59
117.0699 C9H9+ 1 117.0699 0.46
119.0606 C7H7N2+ 1 119.0604 2.23
119.0856 C9H11+ 1 119.0855 0.78
121.0649 C8H9O+ 1 121.0648 0.65
121.1013 C9H13+ 1 121.1012 0.85
123.0605 C8H8F+ 1 123.0605 0.61
123.0805 C8H11O+ 1 123.0804 0.48
125.0599 C7H9O2+ 1 125.0597 1.39
125.0962 C8H13O+ 1 125.0961 0.95
127.0545 C10H7+ 1 127.0542 1.92
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 0.1
130.0777 C10H10+ 1 130.0777 0.14
131.0492 C9H7O+ 1 131.0491 0.68
131.0856 C10H11+ 1 131.0855 0.71
132.057 C9H8O+ 1 132.057 0.48
133.0648 C9H9O+ 1 133.0648 0.14
133.076 C8H9N2+ 1 133.076 -0.56
133.1012 C10H13+ 1 133.1012 0.02
134.0725 C9H10O+ 1 134.0726 -1.02
135.0805 C9H11O+ 1 135.0804 0.14
137.0597 C8H9O2+ 1 137.0597 0.18
137.0963 C9H13O+ 1 137.0961 1.3
139.0548 C11H7+ 2 139.0542 4.12
141.0699 C11H9+ 1 141.0699 0.31
142.0778 C11H10+ 1 142.0777 0.69
143.0857 C11H11+ 1 143.0855 1
144.0571 C10H8O+ 1 144.057 1
144.0935 C11H12+ 1 144.0934 0.96
145.0649 C10H9O+ 1 145.0648 0.61
145.1013 C11H13+ 1 145.1012 0.64
146.0727 C10H10O+ 1 146.0726 0.37
147.0805 C10H11O+ 1 147.0804 0.4
149.0962 C10H13O+ 1 149.0961 0.86
151.0753 C9H11O2+ 1 151.0754 -0.24
152.0622 C12H8+ 1 152.0621 0.98
153.0699 C12H9+ 1 153.0699 0.28
154.0778 C12H10+ 1 154.0777 0.51
155.0491 C11H7O+ 1 155.0491 -0.4
155.0604 C10H7N2+ 1 155.0604 0.1
155.0856 C12H11+ 1 155.0855 0.15
156.0572 C11H8O+ 1 156.057 1.31
156.0935 C12H12+ 1 156.0934 0.76
157.0649 C11H9O+ 1 157.0648 0.56
157.1011 C12H13+ 1 157.1012 -0.17
158.0727 C11H10O+ 1 158.0726 0.78
159.0805 C11H11O+ 1 159.0804 0.56
160.0883 C11H12O+ 1 160.0883 0.52
161.0596 C10H9O2+ 1 161.0597 -0.66
161.0962 C11H13O+ 1 161.0961 0.98
163.0753 C10H11O2+ 1 163.0754 -0.04
164.0613 C13H8+ 1 164.0621 -4.46
165.07 C13H9+ 1 165.0699 0.93
166.0778 C13H10+ 1 166.0777 0.71
167.0857 C13H11+ 1 167.0855 0.98
168.057 C12H8O+ 1 168.057 0.44
168.0935 C13H12+ 1 168.0934 1.12
169.0649 C12H9O+ 1 169.0648 0.82
169.0762 C11H9N2+ 1 169.076 1.16
169.1013 C13H13+ 1 169.1012 0.85
170.0727 C12H10O+ 1 170.0726 0.2
170.1088 C13H14+ 1 170.109 -1.25
171.0805 C12H11O+ 1 171.0804 0.4
172.0884 C12H12O+ 1 172.0883 0.54
173.0962 C12H13O+ 1 173.0961 0.63
177.0701 C14H9+ 1 177.0699 1.43
178.0778 C14H10+ 1 178.0777 0.27
179.0856 C14H11+ 1 179.0855 0.63
180.0935 C14H12+ 1 180.0934 0.66
181.0649 C13H9O+ 1 181.0648 0.32
181.1012 C14H13+ 1 181.1012 0.18
182.0728 C13H10O+ 1 182.0726 1.01
182.1091 C14H14+ 1 182.109 0.59
183.0805 C13H11O+ 1 183.0804 0.59
183.117 C14H15+ 1 183.1168 0.73
184.0884 C13H12O+ 1 184.0883 0.51
185.0962 C13H13O+ 1 185.0961 0.69
187.0751 C12H11O2+ 1 187.0754 -1.15
187.1119 C13H15O+ 1 187.1117 0.74
189.07 C15H9+ 1 189.0699 0.49
190.0776 C15H10+ 1 190.0777 -0.38
191.0856 C15H11+ 1 191.0855 0.54
192.0934 C15H12+ 1 192.0934 0.09
193.1014 C15H13+ 2 193.1012 1.05
194.0728 C14H10O+ 2 194.0726 1.1
194.1091 C15H14+ 1 194.109 0.51
195.0806 C14H11O+ 2 195.0804 0.86
195.117 C15H15+ 1 195.1168 0.78
196.0884 C14H12O+ 1 196.0883 0.73
197.0962 C14H13O+ 1 197.0961 0.7
198.0679 C13H10O2+ 2 198.0675 1.81
198.104 C14H14O+ 1 198.1039 0.22
199.1118 C14H15O+ 1 199.1117 0.19
202.0779 C16H10+ 2 202.0777 1.08
203.0856 C16H11+ 1 203.0855 0.41
204.0935 C16H12+ 1 204.0934 0.53
205.0649 C15H9O+ 1 205.0648 0.53
205.1014 C16H13+ 2 205.1012 0.99
206.0729 C15H10O+ 2 206.0726 1.18
206.1095 C16H14+ 2 206.109 2.17
207.0806 C15H11O+ 2 207.0804 0.77
207.1169 C16H15+ 1 207.1168 0.16
208.0885 C15H12O+ 2 208.0883 1.03
209.0963 C15H13O+ 2 209.0961 0.95
209.1325 C16H17+ 1 209.1325 0.11
210.104 C15H14O+ 1 210.1039 0.4
211.0755 C14H11O2+ 2 211.0754 0.49
211.112 C15H15O+ 2 211.1117 1.18
212.1197 C15H16O+ 2 212.1196 0.77
213.1274 C15H17O+ 1 213.1274 0.09
215.0857 C17H11+ 2 215.0855 0.62
216.0935 C17H12+ 2 216.0934 0.59
217.1014 C17H13+ 2 217.1012 1.26
218.0728 C16H10O+ 2 218.0726 1.07
218.1092 C17H14+ 2 218.109 1.09
219.0806 C16H11O+ 2 219.0804 0.54
219.1169 C17H15+ 2 219.1168 0.52
220.0882 C16H12O+ 1 220.0883 -0.12
220.1247 C17H16+ 2 220.1247 0.4
221.0962 C16H13O+ 2 221.0961 0.63
221.1328 C17H17+ 2 221.1325 1.55
222.1041 C16H14O+ 2 222.1039 0.74
223.1119 C16H15O+ 2 223.1117 0.76
224.0835 C15H12O2+ 2 224.0832 1.33
224.1198 C16H16O+ 2 224.1196 1.04
225.0909 C15H13O2+ 1 225.091 -0.52
225.1274 C16H17O+ 1 225.1274 -0.18
226.0985 C15H14O2+ 1 226.0988 -1.38
227.1432 C16H19O+ 2 227.143 0.61
228.0935 C18H12+ 2 228.0934 0.65
229.1013 C18H13+ 2 229.1012 0.45
230.1092 C18H14+ 2 230.109 1.03
231.0806 C17H11O+ 2 231.0804 0.69
231.1171 C18H15+ 2 231.1168 1.35
232.0885 C17H12O+ 2 232.0883 1.01
232.1247 C18H16+ 2 232.1247 0.34
233.0962 C17H13O+ 2 233.0961 0.51
233.1328 C18H17+ 2 233.1325 1.6
234.1042 C17H14O+ 2 234.1039 1.04
235.1119 C17H15O+ 2 235.1117 0.5
236.1196 C17H16O+ 2 236.1196 0.1
237.1276 C17H17O+ 2 237.1274 0.67
238.0985 C16H14O2+ 1 238.0988 -1.56
238.1353 C17H18O+ 2 238.1352 0.22
239.0853 C19H11+ 1 239.0855 -0.78
239.1436 C17H19O+ 2 239.143 2.21
240.1153 C16H16O2+ 2 240.1145 3.45
241.1017 C19H13+ 2 241.1012 2
242.0718 C18H10O+ 1 242.0726 -3.58
242.1092 C19H14+ 2 242.109 0.74
243.0804 C18H11O+ 2 243.0804 -0.09
243.117 C19H15+ 2 243.1168 0.63
244.0884 C18H12O+ 2 244.0883 0.55
244.1246 C19H16+ 2 244.1247 -0.17
245.0962 C18H13O+ 2 245.0961 0.4
245.1324 C19H17+ 1 245.1325 -0.4
246.1042 C18H14O+ 2 246.1039 1.27
246.1406 C19H18+ 2 246.1403 1.37
247.1119 C18H15O+ 2 247.1117 0.68
248.1198 C18H16O+ 2 248.1196 0.74
249.0908 C17H13O2+ 1 249.091 -0.99
249.1273 C18H17O+ 1 249.1274 -0.53
251.1063 C17H15O2+ 1 251.1067 -1.54
252.0938 C20H12+ 2 252.0934 1.94
253.1017 C20H13+ 2 253.1012 1.99
254.1096 C20H14+ 2 254.109 2.31
255.0807 C19H11O+ 2 255.0804 0.86
255.1168 C20H15+ 2 255.1168 -0.03
256.0885 C19H12O+ 2 256.0883 1.03
257.0962 C19H13O+ 2 257.0961 0.31
257.1324 C20H17+ 2 257.1325 -0.22
258.1045 C19H14O+ 2 258.1039 2.26
259.1118 C19H15O+ 2 259.1117 0.3
260.1197 C19H16O+ 2 260.1196 0.63
261.1277 C19H17O+ 2 261.1274 1.07
262.1352 C19H18O+ 2 262.1352 -0.03
263.1068 C18H15O2+ 2 263.1067 0.43
263.1437 C19H19O+ 2 263.143 2.46
270.1035 C20H14O+ 1 270.1039 -1.47
271.1118 C20H15O+ 2 271.1117 0.29
272.1193 C20H16O+ 1 272.1196 -0.98
273.1273 C20H17O+ 2 273.1274 -0.26
274.0992 C19H14O2+ 2 274.0988 1.31
275.1066 C19H15O2+ 2 275.1067 -0.28
275.1434 C20H19O+ 2 275.143 1.23
276.1505 C20H20O+ 1 276.1509 -1.36
277.158 C20H21O+ 1 277.1587 -2.5
285.127 C21H17O+ 1 285.1274 -1.23
286.1355 C21H18O+ 2 286.1352 0.99
289.122 C20H17O2+ 1 289.1223 -1.23
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
50.0151 43541.5 6
51.0229 57832.1 8
53.0022 26115.5 3
53.0386 467594.5 68
55.0179 442365.2 65
55.0543 842223.5 123
57.0335 238818.8 35
57.0699 26547.5 3
59.0491 47064.7 6
61.0284 281641.7 41
63.0227 24876.3 3
65.0385 357905.2 52
67.0542 1459342.6 214
69.0335 708296.1 104
69.0699 469754.6 69
71.0128 148573.5 21
71.0491 316471.1 46
77.0385 339906.1 50
79.0542 2178844.5 320
81.0335 95815.5 14
81.0699 869807.1 128
83.0492 279149.1 41
85.0648 45531.2 6
91.0543 6787461.5 999
92.062 33786.9 4
93.07 2044503.1 300
95.0492 1371593.8 201
95.0855 956484.3 140
97.0649 258878.6 38
99.044 33891.8 4
101.0235 35720.1 5
102.0464 45661.3 6
103.0543 638535.6 93
104.0622 177414.5 26
105.0448 515897.2 75
105.07 4645849 683
107.0492 814207.8 119
107.0856 1680846 247
108.0568 175974.2 25
109.0447 45518.8 6
109.0649 733637.1 107
109.1011 259575.1 38
111.0805 131923 19
115.0543 1860056.9 273
116.0621 620315.9 91
117.0699 1771037.2 260
119.0606 224491 33
119.0856 4297533 632
121.0649 5381182.5 792
121.1013 425569.7 62
123.0605 106866.2 15
123.0805 396221.6 58
125.0599 190654.1 28
125.0962 38979.7 5
127.0545 46851.3 6
128.0621 3654155.2 537
129.0699 1862151.4 274
130.0777 527960.1 77
131.0492 329033.4 48
131.0856 1656918.9 243
132.057 1545489.4 227
133.0648 411457.8 60
133.076 30791 4
133.1012 611750.6 90
134.0725 33426.5 4
135.0805 1091473.5 160
137.0597 57102 8
137.0963 56832 8
139.0548 36611.5 5
141.0699 1654213.5 243
142.0778 979796.6 144
143.0857 2012798.5 296
144.0571 936299.9 137
144.0935 60658.8 8
145.0649 2320807.5 341
145.1013 701030 103
146.0727 550538 81
147.0805 5012464.5 737
149.0962 245580.8 36
151.0753 41389.4 6
152.0622 456746.7 67
153.0699 679126.8 99
154.0778 518480.2 76
155.0491 99274.6 14
155.0604 412826.4 60
155.0856 1156708.4 170
156.0572 231795.9 34
156.0935 256430.2 37
157.0649 414088.7 60
157.1011 409904.6 60
158.0727 1960441.8 288
159.0805 2471240.8 363
160.0883 51419.8 7
161.0596 132258.4 19
161.0962 685327.1 100
163.0753 126639.9 18
164.0613 30632 4
165.07 1758163.2 258
166.0778 649845.3 95
167.0857 958080.2 141
168.057 286301.9 42
168.0935 200303.9 29
169.0649 770143.8 113
169.0762 163932.8 24
169.1013 422925.5 62
170.0727 567053.6 83
170.1088 29192.1 4
171.0805 3300220.2 485
172.0884 409882.8 60
173.0962 769684.6 113
177.0701 137371.7 20
178.0778 1557078.4 229
179.0856 3042404 447
180.0935 706695.7 104
181.0649 1208915.4 177
181.1012 544829.3 80
182.0728 791377.6 116
182.1091 60039.5 8
183.0805 992682.7 146
183.117 150241.1 22
184.0884 268716.8 39
185.0962 1162166.9 171
187.0751 130519.6 19
187.1119 110170.4 16
189.07 1199164.5 176
190.0776 712305.5 104
191.0856 914723 134
192.0934 1080808.5 159
193.1014 1247378.5 183
194.0728 539320.6 79
194.1091 887104.9 130
195.0806 1751853.4 257
195.117 293270 43
196.0884 1284986.8 189
197.0962 1324183.4 194
198.0679 27104.9 3
198.104 331331.2 48
199.1118 188258.3 27
202.0779 544547.2 80
203.0856 1478925.1 217
204.0935 980686.4 144
205.0649 465569.8 68
205.1014 807796.9 118
206.0729 201499.4 29
206.1095 413021.8 60
207.0806 1409623.9 207
207.1169 384906.5 56
208.0885 1592829.9 234
209.0963 1736598.1 255
209.1325 113129.8 16
210.104 766675.3 112
211.0755 124397.8 18
211.112 475202.5 69
212.1197 278793.8 41
213.1274 42768.3 6
215.0857 792985.1 116
216.0935 514667.8 75
217.1014 557664.1 82
218.0728 229537.8 33
218.1092 214574.7 31
219.0806 932680.1 137
219.1169 469757.2 69
220.0882 560085.9 82
220.1247 130588.4 19
221.0962 1706872.6 251
221.1328 130404.1 19
222.1041 2597058.5 382
223.1119 884831.2 130
224.0835 53764.5 7
224.1198 227974.1 33
225.0909 132663 19
225.1274 221960.8 32
226.0985 103637.1 15
227.0862 202296.1406 29
227.1432 41729.4 6
228.0935 434285.7 63
229.1013 776763.4 114
230.1092 381031.6 56
231.0806 406102.7 59
231.1171 252607.9 37
232.0885 619494.6 91
232.1247 36024.7 5
233.0962 1124823.9 165
233.1328 124487.5 18
234.1042 493597.4 72
235.1119 1403298.1 206
236.1196 142900.9 21
237.1276 437036.7 64
238.0985 116785 17
238.1353 36983.7 5
239.0853 50233.3 7
239.1436 41859.9 6
240.1153 30217.3 4
241.1017 144775.7 21
242.0718 30376 4
242.1092 188885.8 27
243.0804 50914.6 7
243.117 670689.9 98
244.0884 128564.5 18
244.1246 100972.6 14
245.0962 794827.8 116
245.1324 160352.9 23
246.1042 600939.6 88
246.1406 38900.3 5
247.1119 1194852.2 175
248.1198 635527.8 93
249.0908 115817.5 17
249.1273 340094.4 50
251.1063 31954.1 4
252.0938 27203.5 4
253.1017 97139.8 14
254.1096 45337.3 6
255.0807 46159.4 6
255.1168 47136.8 6
256.0885 174115.6 25
257.0962 106139.8 15
257.1324 132237.7 19
258.1045 186170 27
259.1118 375640.4 55
260.1197 254462.8 37
261.1277 852822.2 125
262.1352 270003.5 39
263.1068 38810.5 5
263.1437 267157.1 39
267.1165 113156.3203 16
270.1035 134426.7 19
271.1118 511764.3 75
272.1193 51554.7 7
273.1273 60844.2 8
274.0992 44813.1 6
275.1066 58410.2 8
275.1434 130040.9 19
276.1505 33953 4
277.158 33003.2 4
285.127 200202.7 29
286.1355 108306.4 15
289.122 42081.3 6
//
