ACCESSION: MSBNK-Eawag-EQ326406
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00ou-2920000000-330ab7ce14aa437f519b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 0.68
59.0491 C3H7O+ 1 59.0491 -0.02
61.0284 C2H5O2+ 1 61.0284 0.72
63.0228 C5H3+ 1 63.0229 -1.53
65.0386 C5H5+ 1 65.0386 -0.1
66.0466 C5H6+ 1 66.0464 2.85
67.0542 C5H7+ 1 67.0542 0.2
67.9894 C3O2+ 1 67.9893 2.05
69.0335 C4H5O+ 1 69.0335 0.27
69.0699 C5H9+ 1 69.0699 -0.1
71.0128 C3H3O2+ 1 71.0128 0.9
71.0492 C4H7O+ 1 71.0491 0.26
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 -0.08
80.0619 C6H8+ 1 80.0621 -1.27
81.0335 C5H5O+ 1 81.0335 0.6
81.0699 C6H9+ 1 81.0699 0.29
83.0492 C5H7O+ 1 83.0491 0.35
91.0543 C7H7+ 1 91.0542 0.59
92.0622 C7H8+ 1 92.0621 1.29
93.07 C7H9+ 1 93.0699 0.79
94.0414 C6H6O+ 1 94.0413 0.89
95.0492 C6H7O+ 1 95.0491 0.41
95.0856 C7H11+ 1 95.0855 0.66
97.0649 C6H9O+ 1 97.0648 1.43
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.3
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.18
107.0855 C8H11+ 1 107.0855 0.03
108.0569 C7H8O+ 1 108.057 -0.71
109.0448 C7H6F+ 1 109.0448 0.14
109.0648 C7H9O+ 1 109.0648 0.17
109.1011 C8H13+ 1 109.1012 -0.7
111.0805 C7H11O+ 1 111.0804 0.62
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.33
117.0699 C9H9+ 1 117.0699 0.37
119.0605 C7H7N2+ 1 119.0604 0.8
119.0856 C9H11+ 1 119.0855 0.53
120.0571 C8H8O+ 1 120.057 1.03
121.0648 C8H9O+ 1 121.0648 0.4
123.0606 C8H8F+ 1 123.0605 0.77
123.0804 C8H11O+ 1 123.0804 -0.26
125.04 C7H6FO+ 1 125.0397 2.64
125.0598 C7H9O2+ 1 125.0597 1.07
127.0541 C10H7+ 1 127.0542 -0.68
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.34
130.0778 C10H10+ 1 130.0777 0.83
131.0492 C9H7O+ 1 131.0491 0.52
131.0856 C10H11+ 1 131.0855 0.56
132.057 C9H8O+ 1 132.057 0.33
133.0648 C9H9O+ 1 133.0648 -0.09
133.0762 C8H9N2+ 1 133.076 1.62
133.1013 C10H13+ 1 133.1012 1.08
134.0729 C9H10O+ 1 134.0726 2.34
135.0804 C9H11O+ 1 135.0804 -0.16
137.0598 C8H9O2+ 1 137.0597 0.47
139.0547 C11H7+ 2 139.0542 3.26
140.062 C11H8+ 1 140.0621 -0.23
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.69
143.0856 C11H11+ 1 143.0855 0.58
144.057 C10H8O+ 1 144.057 0.37
145.0649 C10H9O+ 1 145.0648 0.47
145.1012 C11H13+ 1 145.1012 0.5
146.0526 C10H7F+ 1 146.0526 -0.34
146.0728 C10H10O+ 1 146.0726 0.91
147.0805 C10H11O+ 1 147.0804 0.19
151.0544 C12H7+ 1 151.0542 1.21
152.0621 C12H8+ 1 152.0621 0.45
153.0699 C12H9+ 1 153.0699 0.28
154.0778 C12H10+ 1 154.0777 0.7
155.0496 C11H7O+ 2 155.0491 2.77
155.0604 C10H7N2+ 1 155.0604 0.16
155.0855 C12H11+ 1 155.0855 0.02
156.0571 C11H8O+ 1 156.057 0.73
156.0933 C12H12+ 1 156.0934 -0.01
157.065 C11H9O+ 1 157.0648 1.01
157.101 C12H13+ 1 157.1012 -0.81
158.0727 C11H10O+ 1 158.0726 0.47
159.0805 C11H11O+ 1 159.0804 0.37
160.0883 C11H12O+ 1 160.0883 0.15
161.06 C10H9O2+ 1 161.0597 2.01
161.0962 C11H13O+ 1 161.0961 0.61
163.0547 C13H7+ 2 163.0542 2.6
163.0752 C10H11O2+ 1 163.0754 -0.77
164.0622 C13H8+ 1 164.0621 0.66
165.07 C13H9+ 1 165.0699 0.5
166.0778 C13H10+ 1 166.0777 0.35
167.0856 C13H11+ 1 167.0855 0.2
168.0571 C12H8O+ 1 168.057 0.5
168.0933 C13H12+ 1 168.0934 -0.01
169.0649 C12H9O+ 1 169.0648 0.7
169.0757 C11H9N2+ 1 169.076 -1.62
169.1011 C13H13+ 1 169.1012 -0.4
170.0727 C12H10O+ 1 170.0726 0.2
171.0805 C12H11O+ 1 171.0804 0.05
172.0883 C12H12O+ 1 172.0883 0.37
173.0961 C12H13O+ 1 173.0961 -0.12
176.0623 C14H8+ 2 176.0621 1.64
177.0698 C14H9+ 1 177.0699 -0.43
178.0777 C14H10+ 1 178.0777 0.21
179.0856 C14H11+ 1 179.0855 0.41
180.0935 C14H12+ 1 180.0934 0.6
181.0648 C13H9O+ 1 181.0648 0.16
181.1012 C14H13+ 1 181.1012 0.02
182.0727 C13H10O+ 1 182.0726 0.35
183.0805 C13H11O+ 1 183.0804 0.27
184.0883 C13H12O+ 1 184.0883 0.29
185.0962 C13H13O+ 1 185.0961 0.8
187.076 C12H11O2+ 2 187.0754 3.39
189.0699 C15H9+ 1 189.0699 0.23
190.0777 C15H10+ 1 190.0777 0.2
191.0856 C15H11+ 1 191.0855 0.28
192.0934 C15H12+ 1 192.0934 0.15
193.1013 C15H13+ 1 193.1012 0.59
194.0727 C14H10O+ 1 194.0726 0.64
194.1092 C15H14+ 2 194.109 1.23
195.0805 C14H11O+ 1 195.0804 0.51
195.1168 C15H15+ 1 195.1168 0.12
196.0884 C14H12O+ 2 196.0883 0.83
197.0962 C14H13O+ 1 197.0961 0.7
198.1041 C14H14O+ 2 198.1039 0.93
199.1116 C14H15O+ 1 199.1117 -0.66
201.0696 C16H9+ 1 201.0699 -1.28
202.0777 C16H10+ 1 202.0777 -0.06
203.0855 C16H11+ 1 203.0855 0.07
204.0935 C16H12+ 2 204.0934 0.92
205.065 C15H9O+ 2 205.0648 1.02
205.1014 C16H13+ 2 205.1012 0.94
206.0727 C15H10O+ 2 206.0726 0.55
206.109 C16H14+ 1 206.109 0.14
207.0806 C15H11O+ 2 207.0804 0.77
207.1168 C16H15+ 1 207.1168 0.06
208.0884 C15H12O+ 2 208.0883 0.64
209.0963 C15H13O+ 2 209.0961 1.05
210.1039 C15H14O+ 1 210.1039 0.11
211.0753 C14H11O2+ 1 211.0754 -0.22
211.112 C15H15O+ 2 211.1117 1.27
212.1188 C15H16O+ 1 212.1196 -3.47
214.0778 C17H10+ 2 214.0777 0.41
215.0857 C17H11+ 2 215.0855 0.71
216.0935 C17H12+ 2 216.0934 0.59
217.1013 C17H13+ 2 217.1012 0.48
218.0727 C16H10O+ 2 218.0726 0.29
218.1091 C17H14+ 2 218.109 0.63
219.0806 C16H11O+ 2 219.0804 0.77
219.1169 C17H15+ 2 219.1168 0.52
220.0886 C16H12O+ 2 220.0883 1.38
220.1247 C17H16+ 1 220.1247 0.17
221.0962 C16H13O+ 2 221.0961 0.36
222.1041 C16H14O+ 2 222.1039 0.6
223.1119 C16H15O+ 2 223.1117 0.8
225.0908 C15H13O2+ 1 225.091 -0.83
225.128 C16H17O+ 2 225.1274 2.52
226.0775 C18H10+ 1 226.0777 -0.94
227.0856 C18H11+ 2 227.0855 0.28
228.0934 C18H12+ 2 228.0934 0.17
229.1014 C18H13+ 2 229.1012 0.8
230.1091 C18H14+ 2 230.109 0.34
231.0805 C17H11O+ 2 231.0804 0.47
231.1169 C18H15+ 2 231.1168 0.45
232.0884 C17H12O+ 2 232.0883 0.58
233.0962 C17H13O+ 2 233.0961 0.47
233.1325 C18H17+ 2 233.1325 0.23
234.1041 C17H14O+ 2 234.1039 0.66
235.1119 C17H15O+ 2 235.1117 0.63
236.1198 C17H16O+ 2 236.1196 1.16
237.1274 C17H17O+ 2 237.1274 -0.13
238.0981 C16H14O2+ 1 238.0988 -2.9
239.0854 C19H11+ 1 239.0855 -0.66
240.0933 C19H12+ 2 240.0934 -0.17
241.1014 C19H13+ 2 241.1012 1.09
242.0726 C18H10O+ 2 242.0726 -0.03
242.1091 C19H14+ 2 242.109 0.57
243.0805 C18H11O+ 2 243.0804 0.04
243.1171 C19H15+ 2 243.1168 0.96
245.0962 C18H13O+ 2 245.0961 0.52
245.1319 C19H17+ 1 245.1325 -2.27
246.1042 C18H14O+ 2 246.1039 0.99
247.1118 C18H15O+ 2 247.1117 0.36
248.1198 C18H16O+ 2 248.1196 0.94
249.1277 C18H17O+ 2 249.1274 1.08
252.0935 C20H12+ 2 252.0934 0.59
253.1013 C20H13+ 2 253.1012 0.61
254.1085 C20H14+ 1 254.109 -2.09
255.0807 C19H11O+ 2 255.0804 1.01
255.1158 C20H15+ 1 255.1168 -3.99
256.0885 C19H12O+ 2 256.0883 0.91
257.0955 C19H13O+ 1 257.0961 -2.22
257.1315 C20H17+ 1 257.1325 -3.92
258.1036 C19H14O+ 1 258.1039 -1.19
259.1119 C19H15O+ 2 259.1117 0.46
260.1194 C19H16O+ 1 260.1196 -0.79
261.1272 C19H17O+ 1 261.1274 -0.7
263.1424 C19H19O+ 1 263.143 -2.51
269.096 C20H13O+ 2 269.0961 -0.19
270.1038 C20H14O+ 2 270.1039 -0.36
271.1114 C20H15O+ 1 271.1117 -1.3
273.1268 C20H17O+ 1 273.1274 -2.24
274.0979 C19H14O2+ 1 274.0988 -3.36
275.1431 C20H19O+ 2 275.143 0.36
285.1279 C21H17O+ 2 285.1274 1.89
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
50.0151 150686.1 12
51.0229 195967.4 16
53.0022 117388.1 9
53.0386 902198.1 75
55.0179 528030.5 43
55.0543 1015465.5 84
57.0335 297171 24
59.0491 52963 4
61.0284 218631.8 18
63.0228 60945.9 5
65.0386 1021841.4 85
66.0466 26368.2 2
67.0542 1688004.8 140
67.9894 24458.9 2
69.0335 534847.9 44
69.0699 340434.4 28
71.0128 252377.4 21
71.0492 225419.1 18
77.0385 888615.2 73
78.0464 155929.3 12
79.0542 3381457.5 281
80.0619 33795.3 2
81.0335 195785.1 16
81.0699 956656.4 79
83.0492 189981.4 15
91.0543 12003581 999
92.0622 56264.8 4
93.07 2010175 167
94.0414 54817 4
95.0492 3011555.2 250
95.0856 531903.5 44
97.0649 224550.9 18
102.0464 49643.5 4
103.0542 1563272.5 130
104.062 320436.7 26
105.0448 1354142.9 112
105.0699 4942394 411
107.0492 1418528.9 118
107.0855 982220.6 81
108.0569 145344 12
109.0448 105416.8 8
109.0648 560446.4 46
109.1011 138379.1 11
111.0805 48291.9 4
115.0543 4339622.5 361
116.0621 1357625.8 112
117.0699 2434316.8 202
119.0605 227066.7 18
119.0856 3316245.5 275
120.0571 53371 4
121.0648 4831317.5 402
123.0606 36757.3 3
123.0804 240375.3 20
125.04 25712.4 2
125.0598 121183.4 10
127.0541 308176.5 25
128.0621 5984482 498
129.0699 2590993 215
130.0778 728155.6 60
131.0492 1016080.9 84
131.0856 1085722 90
132.057 2361623.5 196
133.0648 364679 30
133.0762 38326.2 3
133.1013 288759.4 24
134.0729 24390.2 2
135.0804 452255.4 37
137.0598 46329.8 3
139.0547 59607.3 4
140.062 52594.1 4
141.0699 2374939 197
142.0778 1172725.6 97
143.0856 1176673.6 97
144.057 1361433.4 113
145.0649 2397415.5 199
145.1012 280034.4 23
146.0526 115444.2 9
146.0728 661430.4 55
147.0805 2112224 175
151.0544 57041.8 4
152.0621 972121.4 80
153.0699 1494487.5 124
154.0778 559738.2 46
155.0496 187016.5 15
155.0604 762025.3 63
155.0855 1130163.6 94
156.0571 283868.8 23
156.0933 209640.5 17
157.065 696950.6 58
157.101 196188.6 16
158.0727 1668559.5 138
159.0805 1220247.1 101
160.0883 58148.2 4
161.06 27517.8 2
161.0962 165626.2 13
163.0547 38462.5 3
163.0752 32731.1 2
164.0622 41138.5 3
165.07 3106968.8 258
166.0778 923294.6 76
167.0856 1128396 93
168.0571 495058.4 41
168.0933 196095.4 16
169.0649 944545.5 78
169.0757 60422 5
169.1011 233402.7 19
170.0727 616129.9 51
171.0805 1828073.2 152
172.0883 285503.8 23
173.0961 261009.1 21
176.0623 59952.7 4
177.0698 372235.3 30
178.0777 3048357.8 253
179.0856 4716788.5 392
180.0935 532349.7 44
181.0648 2048860.6 170
181.1012 439644.8 36
182.0727 949765.4 79
183.0805 798753.6 66
184.0883 219069.4 18
185.0962 416661.6 34
187.076 26981.2 2
189.0699 2217064.5 184
190.0777 1036563.3 86
191.0856 1963357.5 163
192.0934 1226261.9 102
193.1013 1213961.2 101
194.0727 810303.2 67
194.1092 360654.7 30
195.0805 1943752.2 161
195.1168 163675.1 13
196.0884 670824.6 55
197.0962 714453.6 59
198.1041 44959.2 3
199.1116 28897 2
201.0696 39922.3 3
202.0777 1458648.9 121
203.0855 2042796.8 170
204.0935 725768.8 60
205.065 767333 63
205.1014 983042.8 81
206.0727 466064.5 38
206.109 341318.1 28
207.0806 2059383.5 171
207.1168 244650.6 20
208.0884 1102831.9 91
209.0963 1189285.9 98
210.1039 241250.3 20
211.0753 128539.6 10
211.112 231502.1 19
212.1188 31624.3 2
214.0778 41304.9 3
215.0857 1522061.9 126
216.0935 490391.7 40
217.1013 564806.2 47
218.0727 631616.8 52
218.1091 164384.1 13
219.0806 1117893 93
219.1169 282597.3 23
220.0886 477366.6 39
220.1247 102752.6 8
221.0962 1750266.8 145
222.1041 1012532.9 84
223.1119 324995.5 27
225.0908 27671.9 2
225.128 36689.5 3
226.0775 158192.8 13
227.0856 480070.7 39
228.0934 795382.8 66
229.1014 1125131.5 93
230.1091 254490.4 21
231.0805 989140.4 82
231.1169 236950.8 19
232.0884 854684.6 71
233.0962 886284.8 73
233.1325 103251.2 8
234.1041 406662.7 33
235.1119 515954.3 42
236.1198 39618 3
237.1274 107373.6 8
238.0981 40585.2 3
239.0854 112183.4 9
240.0933 50428 4
241.1014 226735.3 18
242.0726 48224.8 4
242.1091 199333.2 16
243.0805 44049 3
243.1171 424403 35
244.089 197064.1094 16
245.0962 817606.7 68
245.1319 49549.7 4
246.1042 664395.6 55
247.1118 630079.6 52
248.1198 229794.6 19
249.1277 50353.7 4
252.0935 115762.4 9
253.1013 203847.5 16
254.1085 39836.3 3
255.0807 203510.1 16
255.1158 29487.8 2
256.0885 240715.6 20
257.0955 60860.4 5
257.1315 26870.9 2
258.1036 138591.7 11
259.1119 195968.4 16
260.1194 96403.7 8
261.1272 318512.1 26
263.1424 34611.6 2
269.096 39482.4 3
270.1038 166010.7 13
271.1114 232221.8 19
273.1268 35167.1 2
274.0979 33546.3 2
275.1431 59973.1 4
285.1279 44697.7 3
//
