ACCESSION: MSBNK-Athens_Univ-AU283503
RECORD_TITLE: Dexamethasone-21-acetate; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 8.708 min
AC$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 435.2173
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$SPLASH: splash10-03mi-0391000000-945d4710bb5ef313b1be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0529 C9H7+ 2 115.0542 -11.9
117.0696 C9H9+ 2 117.0699 -2.56
119.0853 C9H11+ 2 119.0855 -1.94
121.0641 C8H9O+ 2 121.0648 -6.03
122.0673 C7[13]CH9O+ 1 122.0687 -11.8
123.0428 C7H7O2+ 2 123.0441 -10.34
123.0796 C8H11O+ 2 123.0804 -6.81
125.0586 C7H9O2+ 2 125.0597 -9.08
127.0383 C6H7O3+ 2 127.039 -5.14
127.0739 C7H11O2+ 2 127.0754 -11.08
128.0615 C10H8+ 2 128.0621 -4.13
129.0693 C10H9+ 2 129.0699 -4.75
131.0848 C10H11+ 2 131.0855 -5.71
132.0561 C9H8O+ 2 132.057 -6.48
133.0638 C9H9O+ 2 133.0648 -7.49
133.1014 C10H13+ 2 133.1012 1.73
135.0435 C8H7O2+ 2 135.0441 -4.41
135.0793 C9H11O+ 2 135.0804 -8.51
136.0819 C8[13]CH11O+ 1 136.0843 -18.28
137.0588 C8H9O2+ 2 137.0597 -6.96
138.0609 C7[13]CH9O2+ 1 138.0636 -19.56
139.0375 C7H7O3+ 2 139.039 -10.74
139.074 C8H11O2+ 2 139.0754 -9.54
141.0535 C7H9O3+ 2 141.0546 -8.25
141.0695 C11H9+ 2 141.0699 -2.45
143.084 C11H11+ 2 143.0855 -10.55
145.0639 C10H9O+ 2 145.0648 -6.15
145.0997 C11H13+ 2 145.1012 -10.2
146.0699 C9[13]CH9O+ 1 146.0687 8.05
147.0794 C10H11O+ 2 147.0804 -6.96
148.0826 C9[13]CH11O+ 1 148.0843 -11.59
149.0584 C9H9O2+ 2 149.0597 -8.51
151.038 C8H7O3+ 2 151.039 -6.46
151.074 C9H11O2+ 2 151.0754 -8.65
152.0779 C8[13]CH11O2+ 1 152.0793 -9.14
153.0529 C8H9O3+ 2 153.0546 -11.13
153.0898 C9H13O2+ 2 153.091 -8.14
155.0693 C8H11O3+ 2 155.0703 -6.49
155.0843 C12H11+ 2 155.0855 -8.05
157.0641 C11H9O+ 2 157.0648 -4.56
157.1007 C12H13+ 2 157.1012 -2.9
158.0712 C11H10O+ 2 158.0726 -9.16
159.0791 C11H11O+ 2 159.0804 -8.32
160.0833 C10[13]CH11O+ 1 160.0843 -6.52
161.0586 C10H9O2+ 2 161.0597 -6.81
161.0946 C11H13O+ 2 161.0961 -9.06
162.0606 C9[13]CH9O2+ 1 162.0636 -18.66
162.0978 C10[13]CH13O+ 1 162.1 -13.25
163.0742 C10H11O2+ 2 163.0754 -6.88
165.0705 C10H10FO+ 2 165.071 -3.42
165.0904 C10H13O2+ 2 165.091 -3.86
167.069 C9H11O3+ 2 167.0703 -7.65
167.0863 C10H12FO+ 2 167.0867 -2.34
169.0634 C12H9O+ 2 169.0648 -7.96
169.0846 C9H13O3+ 2 169.0859 -7.55
169.101 C13H13+ 2 169.1012 -0.95
171.0792 C12H11O+ 2 171.0804 -7.28
172.083 C11[13]CH11O+ 1 172.0843 -7.72
173.0949 C12H13O+ 2 173.0961 -6.91
174.0985 C11[13]CH13O+ 1 174.1 -8.5
175.0737 C11H11O2+ 2 175.0754 -9.59
175.0905 C12H12F+ 1 175.0918 -7.12
175.111 C12H15O+ 2 175.1117 -3.99
177.0905 C11H13O2+ 2 177.091 -2.91
179.0695 C10H11O3+ 2 179.0703 -4.58
179.085 C14H11+ 2 179.0855 -2.68
181.1002 C14H13+ 2 181.1012 -5.42
182.0718 C13H10O+ 2 182.0726 -4.73
183.0788 C13H11O+ 2 183.0804 -9.02
183.1152 C14H15+ 2 183.1168 -9.01
184.0864 C13H12O+ 2 184.0883 -10.16
185.0597 C12H9O2+ 2 185.0597 -0.07
185.0949 C13H13O+ 2 185.0961 -6.46
186.0995 C12[13]CH13O+ 1 186.1 -2.74
187.0741 C12H11O2+ 2 187.0754 -6.92
187.1103 C13H15O+ 2 187.1117 -7.73
188.0774 C11[13]CH11O2+ 1 188.0793 -9.64
188.1156 C12[13]CH15O+ 1 188.1156 -0.16
189.0727 C12H10FO+ 4 189.071 8.78
189.0896 C12H13O2+ 2 189.091 -7.27
191.0856 C15H11+ 2 191.0855 0.17
192.0904 C15H12+ 2 192.0934 -15.44
193.0846 C11H13O3+ 2 193.0859 -7.03
193.0985 C15H13+ 2 193.1012 -14.08
195.079 C14H11O+ 2 195.0804 -7.14
195.1159 C15H15+ 2 195.1168 -4.64
196.0859 C14H12O+ 2 196.0883 -12.04
197.0951 C14H13O+ 2 197.0961 -5.22
197.1314 C15H17+ 2 197.1325 -5.29
198.0996 C13[13]CH13O+ 1 198.1 -1.82
198.1348 C14[13]CH17+ 1 198.1364 -7.85
199.0734 C13H11O2+ 2 199.0754 -9.99
199.1103 C14H15O+ 2 199.1117 -7.08
200.1149 C13[13]CH15O+ 1 200.1156 -3.89
201.0893 C13H13O2+ 2 201.091 -8.62
201.126 C14H17O+ 2 201.1274 -6.68
203.0862 C13H12FO+ 2 203.0867 -2.44
203.1052 C13H15O2+ 2 203.1067 -7.24
205.0833 C12H13O3+ 2 205.0859 -12.54
205.0992 C16H13+ 2 205.1012 -9.68
207.081 C15H11O+ 2 207.0804 2.65
207.1155 C16H15+ 2 207.1168 -6.22
208.0883 C15H12O+ 2 208.0883 0.22
208.1206 C15[13]CH15+ 1 208.1207 -0.73
209.0952 C15H13O+ 2 209.0961 -4.33
209.1308 C16H17+ 2 209.1325 -7.91
210.1017 C15H14O+ 2 210.1039 -10.48
211.0754 C14H11O2+ 2 211.0754 0.33
211.1108 C15H15O+ 2 211.1117 -4.34
212.1163 C15H16O+ 2 212.1196 -15.38
213.1266 C15H17O+ 2 213.1274 -3.9
214.1296 C14[13]CH17O+ 1 214.1313 -7.91
215.1053 C14H15O2+ 2 215.1067 -6.31
215.1421 C15H19O+ 2 215.143 -4.21
216.1449 C14[13]CH19O+ 1 216.1469 -9.64
217.0849 C13H13O3+ 2 217.0859 -4.64
217.1003 C17H13+ 2 217.1012 -4.05
218.107 C17H14+ 2 218.109 -9.02
219.0802 C16H11O+ 2 219.0804 -1.25
219.1153 C17H15+ 2 219.1168 -7.02
220.0896 C13H13FO2+ 3 220.0894 0.66
220.1218 C17H16+ 2 220.1247 -12.88
221.0947 C16H13O+ 2 221.0961 -6.27
221.1312 C17H17+ 2 221.1325 -5.79
222.1019 C16H14O+ 2 222.1039 -9.16
222.1355 C16[13]CH17+ 1 222.1364 -3.88
223.111 C16H15O+ 2 223.1117 -3.18
224.1174 C16H16O+ 2 224.1196 -9.77
225.1266 C16H17O+ 2 225.1274 -3.39
226.1301 C15[13]CH17O+ 1 226.1313 -5.41
227.1057 C15H15O2+ 2 227.1067 -4.1
227.1411 C16H19O+ 2 227.143 -8.36
228.1087 C14[13]CH15O2+ 1 228.1106 -8.14
228.1454 C15[13]CH19O+ 1 228.1469 -6.98
229.0996 C18H13+ 2 229.1012 -7.07
229.1212 C15H17O2+ 2 229.1223 -5.02
229.1566 C16H21O+ 2 229.1587 -9.28
230.109 C18H14+ 2 230.109 -0.01
231.1014 C14H15O3+ 2 231.1016 -0.56
231.1146 C18H15+ 2 231.1168 -9.71
232.1241 C18H16+ 2 232.1247 -2.4
233.0958 C17H13O+ 2 233.0961 -1.41
233.1323 C18H17+ 2 233.1325 -0.55
234.1028 C17H14O+ 2 234.1039 -4.59
234.1359 C17[13]CH17+ 1 234.1364 -2.22
235.1107 C17H15O+ 2 235.1117 -4.38
235.1475 C18H19+ 2 235.1481 -2.6
236.1157 C16[13]CH15O+ 1 236.1156 0.33
236.1524 C17[13]CH19+ 1 236.152 1.57
237.0892 C16H13O2+ 2 237.091 -7.47
237.1262 C17H17O+ 2 237.1274 -4.88
238.0964 C16H14O2+ 2 238.0988 -10.09
238.1301 C16[13]CH17O+ 1 238.1313 -5.02
239.1057 C16H15O2+ 2 239.1067 -3.94
239.142 C17H19O+ 2 239.143 -4.36
240.1108 C15[13]CH15O2+ 1 240.1106 0.9
240.1457 C16[13]CH19O+ 1 240.1469 -5
241.1214 C16H17O2+ 2 241.1223 -3.93
241.157 C17H21O+ 2 241.1587 -6.98
242.1093 C19H14+ 3 242.109 1.38
242.127 C16H18O2+ 2 242.1301 -12.77
242.1631 C16[13]CH21O+ 1 242.1626 2.13
243.1168 C19H15+ 3 243.1168 0.05
243.1365 C16H19O2+ 2 243.138 -5.97
244.1221 C19H16+ 2 244.1247 -10.58
244.1391 C15[13]CH19O2+ 1 244.1419 -11.45
245.0953 C18H13O+ 2 245.0961 -3.18
245.131 C19H17+ 2 245.1325 -5.9
246.1029 C18H14O+ 2 246.1039 -4.24
246.1347 C18[13]CH17+ 1 246.1364 -6.74
247.1103 C18H15O+ 2 247.1117 -5.72
247.1476 C19H19+ 2 247.1481 -2.29
248.1185 C18H16O+ 2 248.1196 -4.15
248.1525 C18[13]CH19+ 1 248.152 1.71
249.1261 C18H17O+ 2 249.1274 -5.15
250.1322 C17[13]CH17O+ 1 250.1313 3.75
251.1058 C17H15O2+ 2 251.1067 -3.25
251.1424 C15H20FO2+ 2 251.1442 -7.13
252.1094 C16[13]CH15O2+ 1 252.1106 -4.67
252.1478 C14[13]CH20FO2+ 1 252.1481 -1.21
253.1218 C17H17O2+ 2 253.1223 -2.15
253.158 C18H21O+ 2 253.1587 -2.78
254.1241 C16[13]CH17O2+ 1 254.1262 -8.48
254.1615 C17[13]CH21O+ 1 254.1626 -4.2
255.1003 C16H15O3+ 2 255.1016 -4.98
255.1368 C17H19O2+ 2 255.138 -4.73
255.1683 C16[13]C2H21O+ 1 255.1659 9.22
256.1405 C16[13]CH19O2+ 1 256.1419 -5.47
257.1319 C20H17+ 2 257.1325 -2.4
258.1034 C19H14O+ 3 258.1039 -2.11
258.1353 C19[13]CH17+ 1 258.1364 -4.33
259.1105 C19H15O+ 2 259.1117 -4.67
260.1191 C19H16O+ 3 260.1196 -1.68
261.1265 C19H17O+ 2 261.1274 -3.54
262.0978 C18H14O2+ 2 262.0988 -3.75
262.1329 C19H18O+ 2 262.1352 -8.99
263.1426 C19H19O+ 3 263.143 -1.68
264.1136 C18H16O2+ 2 264.1145 -3.23
264.1459 C18[13]CH19O+ 1 264.1469 -4.11
265.1208 C18H17O2+ 2 265.1223 -5.79
265.1578 C19H21O+ 2 265.1587 -3.51
266.1264 C17[13]CH17O2+ 1 266.1262 0.86
266.162 C18[13]CH21O+ 1 266.1626 -2.38
267.1376 C15H20FO3+ 2 267.1391 -5.46
268.1429 C14[13]CH20FO3+ 1 268.143 -0.56
269.1177 C17H17O3+ 2 269.1172 1.69
269.1537 C18H21O2+ 2 269.1536 0.49
270.1027 C20H14O+ 2 270.1039 -4.36
270.1186 C17H18O3+ 1 270.125 -24.02
270.1557 C17[13]CH21O2+ 1 270.1575 -6.88
271.1696 C18H23O2+ 2 271.1693 1.24
273.1259 C17H18FO2+ 2 273.1285 -9.64
274.135 C16[13]CH18FO2+ 1 274.1324 9.5
275.1427 C20H19O+ 3 275.143 -1.13
276.1137 C19H16O2+ 2 276.1145 -2.91
276.1454 C19[13]CH19O+ 1 276.1469 -5.74
277.1217 C19H17O2+ 2 277.1223 -2.2
277.1548 C20H21O+ 2 277.1587 -14
278.1275 C19H18O2+ 2 278.1301 -9.38
279.1367 C19H19O2+ 2 279.138 -4.43
280.1427 C19H20O2+ 2 280.1458 -10.82
281.1528 C19H21O2+ 2 281.1536 -2.82
282.1564 C18[13]CH21O2+ 1 282.1575 -4.09
283.1675 C19H23O2+ 2 283.1693 -6.11
284.1529 C22H20+ 2 284.156 -10.91
284.171 C18[13]CH23O2+ 1 284.1732 -7.46
285.1254 C21H17O+ 2 285.1274 -7.01
286.1327 C21H18O+ 2 286.1352 -8.75
288.116 C17H17FO3+ 2 288.1156 1.25
289.1178 C20H17O2+ 2 289.1223 -15.74
290.1266 C20H18O2+ 2 290.1301 -12.16
291.1379 C20H19O2+ 2 291.138 -0.2
292.1406 C19[13]CH19O2+ 1 292.1419 -4.16
293.1528 C20H21O2+ 2 293.1536 -2.66
294.1568 C19[13]CH21O2+ 1 294.1575 -2.53
295.1325 C19H19O3+ 2 295.1329 -1.09
295.1578 C13H24FO6+ 2 295.1551 9.04
296.1374 C18[13]CH19O3+ 1 296.1368 2.25
297.1213 C22H17O+ 2 297.1274 -20.38
297.1477 C19H21O3+ 2 297.1485 -2.75
298.1511 C18[13]CH21O3+ 1 298.1524 -4.49
299.1414 C22H19O+ 2 299.143 -5.47
299.1592 C19H23O3+ 2 299.1642 -16.51
301.1588 C22H21O+ 3 301.1587 0.23
303.137 C21H19O2+ 2 303.138 -3.12
304.1402 C20[13]CH19O2+ 1 304.1419 -5.52
305.1448 C14H22FO6+ 2 305.1395 17.34
306.124 C20H18O3+ 2 306.125 -3.56
309.1463 C20H21O3+ 2 309.1485 -7.23
310.1496 C19[13]CH21O3+ 1 310.1524 -9.11
311.1634 C20H23O3+ 2 311.1642 -2.58
312.1678 C19[13]CH23O3+ 1 312.1681 -0.9
313.143 C19H21O4+ 3 313.1434 -1.54
313.1673 C16H25O6+ 2 313.1646 8.83
319.133 C21H19O3+ 2 319.1329 0.33
321.1483 C21H21O3+ 2 321.1485 -0.61
322.1509 C20[13]CH21O3+ 1 322.1524 -4.7
323.1503 C19[13]C2H21O3+ 1 323.1558 -16.92
325.1436 C20H21O4+ 3 325.1434 0.49
327.122 C19H19O5+ 3 327.1227 -2.03
327.1604 C17H24FO5+ 3 327.1602 0.42
329.1738 C24H22F+ 3 329.17 11.54
330.1754 C23[13]CH22F+ 1 330.1739 4.49
331.1693 C23H23O2+ 2 331.1693 0.26
339.1589 C21H23O4+ 2 339.1591 -0.4
340.1624 C20[13]CH23O4+ 1 340.163 -1.77
341.1608 C24H21O2+ 2 341.1536 20.95
342.1612 C23[13]CH21O2+ 1 342.1575 10.73
357.1689 C21H25O5+ 2 357.1697 -2.2
358.1741 C20[13]CH25O5+ 1 358.1736 1.62
359.1659 C21H24FO4+ 2 359.1653 1.75
397.2003 C24H29O5+ 2 397.201 -1.76
398.2043 C23[13]CH29O5+ 1 398.2049 -1.27
399.2052 C22[13]C2H29O5+ 1 399.2082 -7.55
415.212 C24H31O6+ 1 415.2115 1.27
417.2091 C24H30FO5+ 1 417.2072 4.69
PK$NUM_PEAK: 276
PK$PEAK: m/z int. rel.int.
115.0529 704 6
117.0696 1244 11
119.0853 2064 19
121.0641 13556 125
122.0673 1664 15
123.0428 648 6
123.0796 2308 21
125.0586 3452 32
127.0383 880 8
127.0739 788 7
128.0615 1308 12
129.0693 1008 9
131.0848 3796 35
132.0561 844 7
133.0638 8468 78
133.1014 840 7
135.0435 676 6
135.0793 11348 105
136.0819 1140 10
137.0588 6112 56
138.0609 704 6
139.0375 548 5
139.074 4416 40
141.0535 2476 22
141.0695 912 8
143.084 4856 45
145.0639 5968 55
145.0997 1696 15
146.0699 904 8
147.0794 54828 508
148.0826 5780 53
149.0584 1576 14
151.038 3848 35
151.074 10500 97
152.0779 1208 11
153.0529 3020 28
153.0898 1816 16
155.0693 2988 27
155.0843 2484 23
157.0641 788 7
157.1007 1616 14
158.0712 1804 16
159.0791 27036 250
160.0833 3260 30
161.0586 5188 48
161.0946 21396 198
162.0606 796 7
162.0978 2580 23
163.0742 4040 37
165.0705 1376 12
165.0904 1032 9
167.069 892 8
167.0863 1000 9
169.0634 3800 35
169.0846 1744 16
169.101 1528 14
171.0792 36244 336
172.083 4968 46
173.0949 30288 280
174.0985 3340 30
175.0737 1908 17
175.0905 856 7
175.111 952 8
177.0905 1532 14
179.0695 3804 35
179.085 1712 15
181.1002 1792 16
182.0718 712 6
183.0788 3948 36
183.1152 1592 14
184.0864 1304 12
185.0597 1348 12
185.0949 15080 139
186.0995 3200 29
187.0741 22724 210
187.1103 5716 53
188.0774 3184 29
188.1156 1056 9
189.0727 944 8
189.0896 2908 26
191.0856 1088 10
192.0904 744 6
193.0846 960 8
193.0985 1516 14
195.079 2420 22
195.1159 2532 23
196.0859 1444 13
197.0951 13768 127
197.1314 11768 109
198.0996 3456 32
198.1348 1788 16
199.0734 1364 12
199.1103 13324 123
200.1149 1592 14
201.0893 2672 24
201.126 1676 15
203.0862 624 5
203.1052 1628 15
205.0833 608 5
205.0992 1988 18
207.081 696 6
207.1155 5164 47
208.0883 1824 16
208.1206 1308 12
209.0952 11700 108
209.1308 1224 11
210.1017 4572 42
211.0754 1128 10
211.1108 15824 146
212.1163 5052 46
213.1266 107716 999
214.1296 16280 150
215.1053 1820 16
215.1421 10828 100
216.1449 2100 19
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//
