ACCESSION: MSBNK-Athens_Univ-AU283504
RECORD_TITLE: Dexamethasone-21-acetate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2835
CH$NAME: Dexamethasone-21-acetate
CH$NAME: Dexamethasone acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
CH$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/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
CH$LINK: CAS
1177-87-3
CH$LINK: CHEBI
4463
CH$LINK: KEGG
C08174
CH$LINK: PUBCHEM
CID:236702
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-RPRRAYFGSA-N
CH$LINK: CHEMSPIDER
206624
CH$LINK: COMPTOX
DTXSID8022901
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.674 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 435.2169
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0229-0690000000-679d65a597d014603ba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 2 115.0542 -4.18
116.0605 C9H8+ 2 116.0621 -13.54
117.0688 C9H9+ 2 117.0699 -9.21
119.0839 C9H11+ 2 119.0855 -13.28
121.064 C8H9O+ 2 121.0648 -6.59
122.067 C7[13]CH9O+ 1 122.0687 -14.29
123.0437 C7H7O2+ 2 123.0441 -2.97
123.0796 C8H11O+ 2 123.0804 -7.05
125.059 C7H9O2+ 2 125.0597 -5.29
127.0388 C6H7O3+ 2 127.039 -1.14
128.0605 C10H8+ 2 128.0621 -11.81
129.0679 C10H9+ 2 129.0699 -15.25
131.0482 C9H7O+ 2 131.0491 -7.32
131.0843 C10H11+ 2 131.0855 -9.67
132.0562 C9H8O+ 2 132.057 -5.46
133.0635 C9H9O+ 2 133.0648 -9.5
133.1006 C10H13+ 2 133.1012 -4.62
134.0678 C8[13]CH9O+ 1 134.0687 -6.71
135.0793 C9H11O+ 2 135.0804 -8.74
136.0834 C8[13]CH11O+ 1 136.0843 -6.8
137.0585 C8H9O2+ 2 137.0597 -8.72
138.0613 C7[13]CH9O2+ 1 138.0636 -16.78
139.0364 C7H7O3+ 1 139.039 -18.19
139.0534 C11H7+ 2 139.0542 -5.89
139.0743 C8H11O2+ 2 139.0754 -7.64
141.0536 C7H9O3+ 2 141.0546 -6.97
141.0686 C11H9+ 2 141.0699 -8.78
142.075 C11H10+ 1 142.0777 -18.68
143.084 C11H11+ 2 143.0855 -10.35
144.0555 C10H8O+ 2 144.057 -9.86
144.0885 C10[13]CH11+ 1 144.0894 -6.34
145.0631 C10H9O+ 2 145.0648 -11.43
145.1001 C11H13+ 2 145.1012 -7.44
146.0699 C9[13]CH9O+ 1 146.0687 8.1
147.0791 C10H11O+ 2 147.0804 -9.34
148.0822 C9[13]CH11O+ 1 148.0843 -14.19
149.0582 C9H9O2+ 2 149.0597 -9.78
149.0926 C10H13O+ 1 149.0961 -23.12
151.0378 C8H7O3+ 2 151.039 -7.68
151.0744 C9H11O2+ 2 151.0754 -6.55
152.0602 C12H8+ 2 152.0621 -12.37
152.0766 C8[13]CH11O2+ 1 152.0793 -17.36
153.053 C8H9O3+ 2 153.0546 -10.6
153.0686 C12H9+ 2 153.0699 -8.23
153.0879 C9H13O2+ 1 153.091 -20.18
154.0747 C12H10+ 1 154.0777 -19.52
155.0698 C8H11O3+ 2 155.0703 -3.22
155.0843 C12H11+ 2 155.0855 -7.81
156.0546 C11H8O+ 2 156.057 -15.29
157.0628 C11H9O+ 2 157.0648 -12.6
157.1002 C12H13+ 2 157.1012 -6.02
158.0714 C11H10O+ 2 158.0726 -7.7
158.1054 C12H14+ 1 158.109 -23.06
159.0791 C11H11O+ 2 159.0804 -8.17
160.0832 C10[13]CH11O+ 1 160.0843 -7.19
161.0578 C10H9O2+ 2 161.0597 -11.66
161.0946 C11H13O+ 2 161.0961 -9.45
162.0631 C9[13]CH9O2+ 1 162.0636 -2.89
162.0987 C10[13]CH13O+ 1 162.1 -8.21
163.0742 C10H11O2+ 2 163.0754 -7.19
165.0685 C13H9+ 2 165.0699 -8.15
166.0752 C13H10+ 2 166.0777 -14.85
167.0686 C9H11O3+ 2 167.0703 -10.22
167.0836 C13H11+ 2 167.0855 -11.32
168.0549 C12H8O+ 2 168.057 -12.39
168.0907 C13H12+ 2 168.0934 -15.83
169.0634 C12H9O+ 2 169.0648 -8.47
169.0876 C6H14FO4+ 2 169.0871 3.36
169.0998 C13H13+ 2 169.1012 -8.04
170.0707 C12H10O+ 2 170.0726 -11.48
170.1073 C13H14+ 2 170.109 -10.22
171.0792 C12H11O+ 2 171.0804 -7.02
172.0834 C11[13]CH11O+ 1 172.0843 -5.52
173.0945 C12H13O+ 2 173.0961 -9.12
174.0981 C11[13]CH13O+ 1 174.1 -11.06
175.0741 C11H11O2+ 2 175.0754 -7.09
175.0898 C12H12F+ 1 175.0918 -10.99
175.11 C12H15O+ 2 175.1117 -10.05
177.0891 C11H13O2+ 2 177.091 -10.55
178.0759 C14H10+ 2 178.0777 -10.24
179.0695 C10H11O3+ 2 179.0703 -4.36
179.084 C14H11+ 2 179.0855 -8.8
180.0908 C14H12+ 2 180.0934 -13.96
181.0641 C13H9O+ 2 181.0648 -3.75
181.0994 C14H13+ 2 181.1012 -9.64
182.0715 C13H10O+ 2 182.0726 -5.99
182.1051 C14H14+ 1 182.109 -21.39
183.0787 C13H11O+ 2 183.0804 -9.43
183.1154 C14H15+ 2 183.1168 -7.57
184.0855 C13H12O+ 2 184.0883 -15.26
185.0589 C12H9O2+ 2 185.0597 -4.36
185.0949 C13H13O+ 2 185.0961 -6.2
186.065 C12H10O2+ 2 186.0675 -13.49
186.0992 C12[13]CH13O+ 1 186.1 -4.53
187.0739 C12H11O2+ 2 187.0754 -7.98
187.1103 C13H15O+ 2 187.1117 -7.86
188.0787 C11[13]CH11O2+ 1 188.0793 -2.98
188.1125 C12[13]CH15O+ 1 188.1156 -16.49
189.0687 C15H9+ 2 189.0699 -5.98
189.09 C12H13O2+ 2 189.091 -5.21
190.0767 C15H10+ 2 190.0777 -5.07
191.0839 C15H11+ 2 191.0855 -8.55
191.105 C12H15O2+ 2 191.1067 -8.49
192.0911 C15H12+ 2 192.0934 -11.6
193.099 C15H13+ 2 193.1012 -11.41
194.0708 C14H10O+ 2 194.0726 -9.21
194.1046 C14[13]CH13+ 1 194.1051 -2.73
195.0788 C14H11O+ 2 195.0804 -8.5
195.1157 C15H15+ 2 195.1168 -5.9
196.0867 C14H12O+ 2 196.0883 -8.07
196.1213 C15H16+ 2 196.1247 -17.23
197.0947 C14H13O+ 2 197.0961 -7.05
197.1308 C15H17+ 2 197.1325 -8.28
198.1012 C14H14O+ 2 198.1039 -13.51
198.135 C14[13]CH17+ 1 198.1364 -7
199.0744 C13H11O2+ 2 199.0754 -4.87
199.1101 C14H15O+ 2 199.1117 -8.08
200.1142 C13[13]CH15O+ 1 200.1156 -7.16
201.0899 C13H13O2+ 2 201.091 -5.31
201.1269 C14H17O+ 2 201.1274 -2.2
203.083 C16H11+ 2 203.0855 -12.43
203.1045 C13H15O2+ 2 203.1067 -10.57
204.0925 C16H12+ 2 204.0934 -3.93
205.0999 C16H13+ 2 205.1012 -6.19
206.1069 C16H14+ 2 206.109 -10.18
207.0794 C15H11O+ 2 207.0804 -4.96
207.1155 C16H15+ 2 207.1168 -6.26
208.0867 C15H12O+ 2 208.0883 -7.73
208.1182 C15[13]CH15+ 1 208.1207 -11.95
209.0947 C15H13O+ 2 209.0961 -6.78
209.1311 C16H17+ 2 209.1325 -6.4
210.102 C15H14O+ 2 210.1039 -9.3
210.1345 C15[13]CH17+ 1 210.1364 -9.11
211.0729 C14H11O2+ 2 211.0754 -11.51
211.1099 C15H15O+ 2 211.1117 -8.83
212.0786 C14H12O2+ 1 212.0832 -21.72
212.1163 C15H16O+ 2 212.1196 -15.46
213.1263 C15H17O+ 2 213.1274 -5.04
214.1295 C14[13]CH17O+ 1 214.1313 -8.29
215.0852 C17H11+ 2 215.0855 -1.59
215.1051 C14H15O2+ 2 215.1067 -7.14
215.1412 C15H19O+ 2 215.143 -8.71
216.0919 C17H12+ 2 216.0934 -6.7
216.1454 C14[13]CH19O+ 1 216.1469 -7.34
217.1001 C17H13+ 2 217.1012 -4.85
218.107 C17H14+ 2 218.109 -9.15
219.0798 C16H11O+ 2 219.0804 -3.06
219.1152 C17H15+ 2 219.1168 -7.39
220.0872 C16H12O+ 2 220.0883 -4.65
220.1228 C17H16+ 2 220.1247 -8.37
221.0948 C16H13O+ 2 221.0961 -6.04
221.1311 C17H17+ 2 221.1325 -6.27
222.1022 C16H14O+ 2 222.1039 -7.73
222.1344 C16[13]CH17+ 1 222.1364 -8.85
223.1104 C16H15O+ 2 223.1117 -6
224.1168 C16H16O+ 2 224.1196 -12.55
225.1263 C16H17O+ 2 225.1274 -4.72
226.0972 C15H14O2+ 2 226.0988 -7.37
226.1299 C15[13]CH17O+ 1 226.1313 -6.02
227.0845 C18H11+ 2 227.0855 -4.38
227.1055 C12H16FO3+ 2 227.1078 -10.17
227.1413 C16H19O+ 2 227.143 -7.88
228.0908 C18H12+ 2 228.0934 -11.29
228.1115 C11[13]CH16FO3+ 1 228.1117 -0.99
228.1442 C15[13]CH19O+ 1 228.1469 -12.25
229.1014 C18H13+ 3 229.1012 1.03
229.118 C15H17O2+ 2 229.1223 -18.8
230.1066 C18H14+ 2 230.109 -10.38
231.0778 C17H11O+ 2 231.0804 -11.28
231.1138 C18H15+ 2 231.1168 -12.92
232.0852 C17H12O+ 2 232.0883 -13.13
232.1233 C18H16+ 2 232.1247 -5.8
233.0942 C17H13O+ 2 233.0961 -7.98
233.1312 C15H18FO+ 2 233.1336 -10.47
234.1025 C17H14O+ 2 234.1039 -6.01
234.1375 C14[13]CH18FO+ 1 234.1375 -0.09
235.1109 C17H15O+ 2 235.1117 -3.79
235.147 C18H19+ 2 235.1481 -4.9
236.0842 C13H13FO3+ 2 236.0843 -0.65
236.115 C17H16O+ 2 236.1196 -19.39
236.1492 C17[13]CH19+ 1 236.152 -12.15
237.0897 C16H13O2+ 2 237.091 -5.52
237.1261 C17H17O+ 2 237.1274 -5.31
238.0979 C16H14O2+ 2 238.0988 -4.08
238.1319 C16[13]CH17O+ 1 238.1313 2.58
239.1053 C16H15O2+ 2 239.1067 -5.64
239.1416 C17H19O+ 2 239.143 -5.94
240.1109 C16H16O2+ 2 240.1145 -14.88
240.1451 C16[13]CH19O+ 1 240.1469 -7.66
241.1215 C16H17O2+ 2 241.1223 -3.51
241.1578 C17H21O+ 2 241.1587 -3.64
242.1077 C19H14+ 2 242.109 -5.34
242.1266 C16H18O2+ 2 242.1301 -14.74
242.1566 C16[13]CH21O+ 1 242.1626 -24.65
243.1152 C19H15+ 2 243.1168 -6.85
243.1357 C16H19O2+ 2 243.138 -9.47
244.1212 C19H16+ 2 244.1247 -14
245.0953 C18H13O+ 2 245.0961 -3.14
245.1308 C19H17+ 2 245.1325 -7
246.1019 C18H14O+ 2 246.1039 -8.19
246.1368 C18[13]CH17+ 1 246.1364 1.7
247.1099 C18H15O+ 2 247.1117 -7.61
247.1466 C19H19+ 2 247.1481 -6.15
248.1176 C18H16O+ 2 248.1196 -7.74
248.1505 C18[13]CH19+ 1 248.152 -5.98
249.1253 C18H17O+ 2 249.1274 -8.45
250.0966 C17H14O2+ 2 250.0988 -8.85
250.1325 C18H18O+ 2 250.1352 -10.86
251.1047 C17H15O2+ 2 251.1067 -7.91
251.1421 C18H19O+ 2 251.143 -3.81
252.1094 C17H16O2+ 2 252.1145 -20.24
252.1469 C18H20O+ 2 252.1509 -15.56
253.1213 C17H17O2+ 2 253.1223 -3.8
253.1573 C18H21O+ 2 253.1587 -5.5
254.1247 C16[13]CH17O2+ 1 254.1262 -5.92
254.1612 C17[13]CH21O+ 1 254.1626 -5.34
255.1024 C13H16FO4+ 2 255.1027 -1.39
255.119 C17H16FO+ 4 255.118 3.87
255.1363 C17H19O2+ 2 255.138 -6.49
256.1356 C16[13]CH19O2+ 1 256.1419 -24.53
257.1322 C20H17+ 3 257.1325 -1.24
258.1019 C19H14O+ 2 258.1039 -7.63
258.1355 C19[13]CH17+ 1 258.1364 -3.54
259.1101 C19H15O+ 2 259.1117 -6.3
260.1178 C19H16O+ 2 260.1196 -6.7
261.0883 C18H13O2+ 2 261.091 -10.32
261.1252 C19H17O+ 2 261.1274 -8.54
262.0971 C18H14O2+ 2 262.0988 -6.42
262.1326 C19H18O+ 2 262.1352 -9.85
263.1051 C18H15O2+ 2 263.1067 -5.93
263.1419 C19H19O+ 2 263.143 -4.44
264.1122 C18H16O2+ 2 264.1145 -8.72
264.1456 C18[13]CH19O+ 1 264.1469 -4.98
265.1195 C18H17O2+ 2 265.1223 -10.72
265.1578 C19H21O+ 2 265.1587 -3.44
266.1259 C18H18O2+ 2 266.1301 -15.8
266.1614 C18[13]CH21O+ 1 266.1626 -4.61
267.1371 C18H19O2+ 2 267.138 -3.29
268.141 C17[13]CH19O2+ 1 268.1419 -3.29
269.1146 C17H17O3+ 2 269.1172 -9.61
269.1313 C21H17+ 2 269.1325 -4.34
269.1502 C18H21O2+ 2 269.1536 -12.66
270.1023 C20H14O+ 2 270.1039 -6.01
271.1068 C20H15O+ 2 271.1117 -18.34
272.1181 C20H16O+ 2 272.1196 -5.26
273.1277 C20H17O+ 3 273.1274 1.1
274.0956 C19H14O2+ 2 274.0988 -11.97
274.1321 C19[13]CH17O+ 1 274.1313 2.8
275.1076 C16H16FO3+ 2 275.1078 -0.66
275.1422 C20H19O+ 3 275.143 -3.18
276.1146 C19H16O2+ 2 276.1145 0.4
276.1455 C19[13]CH19O+ 1 276.1469 -5.26
277.121 C19H17O2+ 2 277.1223 -4.58
277.1557 C20H21O+ 2 277.1587 -10.65
278.1286 C19H18O2+ 2 278.1301 -5.37
279.0967 C18H15O3+ 2 279.1016 -17.45
279.1372 C19H19O2+ 2 279.138 -2.57
280.1049 C18H16O3+ 2 280.1094 -16.22
280.1436 C19H20O2+ 2 280.1458 -7.72
281.1522 C19H21O2+ 2 281.1536 -5.14
282.1552 C18[13]CH21O2+ 1 282.1575 -8.35
283.1664 C19H23O2+ 2 283.1693 -10.23
284.1525 C22H20+ 2 284.156 -12.14
285.1254 C18H18FO2+ 2 285.1285 -10.93
286.1329 C17[13]CH18FO2+ 1 286.1324 1.49
288.1134 C20H16O2+ 2 288.1145 -3.63
289.1169 C20H17O2+ 2 289.1223 -18.59
290.1286 C20H18O2+ 2 290.1301 -5.26
291.1371 C20H19O2+ 2 291.138 -2.84
292.1413 C19[13]CH19O2+ 1 292.1419 -1.92
293.1178 C16H18FO4+ 2 293.1184 -1.93
293.152 C20H21O2+ 2 293.1536 -5.47
294.1562 C19[13]CH21O2+ 1 294.1575 -4.51
295.1316 C19H19O3+ 2 295.1329 -4.21
296.1372 C19H20O3+ 2 296.1407 -11.68
297.1481 C19H21O3+ 2 297.1485 -1.36
298.1494 C19H22O3+ 1 298.1563 -23.32
301.1588 C22H21O+ 3 301.1587 0.51
303.137 C21H19O2+ 2 303.138 -3.04
304.1407 C20[13]CH19O2+ 1 304.1419 -3.7
306.1236 C20H18O3+ 2 306.125 -4.63
307.1331 C20H19O3+ 2 307.1329 0.77
309.1471 C20H21O3+ 2 309.1485 -4.75
310.1482 C19[13]CH21O3+ 1 310.1524 -13.65
311.1634 C20H23O3+ 2 311.1642 -2.42
312.1669 C19[13]CH23O3+ 1 312.1681 -3.84
321.1469 C21H21O3+ 2 321.1485 -4.94
322.1508 C20[13]CH21O3+ 1 322.1524 -4.91
329.171 C24H22F+ 3 329.17 3.05
339.1586 C21H23O4+ 2 339.1591 -1.48
340.1625 C20[13]CH23O4+ 1 340.163 -1.51
397.1987 C24H29O5+ 2 397.201 -5.69
398.2033 C23[13]CH29O5+ 1 398.2049 -3.83
PK$NUM_PEAK: 293
PK$PEAK: m/z int. rel.int.
115.0537 1796 19
116.0605 516 5
117.0688 1560 17
119.0839 3108 33
121.064 28000 305
122.067 1844 20
123.0437 1880 20
123.0796 3268 35
125.059 3364 36
127.0388 784 8
128.0605 3552 38
129.0679 3032 33
131.0482 1548 16
131.0843 6288 68
132.0562 2008 21
133.0635 9996 109
133.1006 1424 15
134.0678 808 8
135.0793 15104 164
136.0834 1932 21
137.0585 5524 60
138.0613 564 6
139.0364 560 6
139.0534 524 5
139.0743 3076 33
141.0536 2680 29
141.0686 3180 34
142.075 1288 14
143.084 9272 101
144.0555 2500 27
144.0885 1684 18
145.0631 14572 159
145.1001 3748 40
146.0699 2444 26
147.0791 68292 745
148.0822 7440 81
149.0582 1456 15
149.0926 736 8
151.0378 2428 26
151.0744 6460 70
152.0602 544 5
152.0766 796 8
153.053 1508 16
153.0686 1492 16
153.0879 512 5
154.0747 464 5
155.0698 1104 12
155.0843 6840 74
156.0546 508 5
157.0628 2448 26
157.1002 2500 27
158.0714 5468 59
158.1054 596 6
159.0791 43516 475
160.0832 6820 74
161.0578 5920 64
161.0946 19288 210
162.0631 624 6
162.0987 3004 32
163.0742 2672 29
165.0685 3676 40
166.0752 1192 13
167.0686 468 5
167.0836 3180 34
168.0549 628 6
168.0907 796 8
169.0634 5072 55
169.0876 960 10
169.0998 2720 29
170.0707 1348 14
170.1073 1148 12
171.0792 54856 599
172.0834 7764 84
173.0945 38536 420
174.0981 4800 52
175.0741 1084 11
175.0898 1212 13
175.11 1612 17
177.0891 872 9
178.0759 1456 15
179.0695 1396 15
179.084 5260 57
180.0908 2164 23
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//
