ACCESSION: MSBNK-Athens_Univ-AU210103
RECORD_TITLE: Fludrocortisone acetate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2101
CH$NAME: Fludrocortisone acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H31FO6
CH$EXACT_MASS: 422.2104669
CH$SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
CH$IUPAC: InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
CH$LINK: CAS
514-36-3
CH$LINK: CHEBI
5102
CH$LINK: KEGG
C08186
CH$LINK: LIPIDMAPS
LMST02030122
CH$LINK: PUBCHEM
CID:225609
CH$LINK: INCHIKEY
SYWHXTATXSMDSB-GSLJADNHSA-N
CH$LINK: CHEMSPIDER
196144
CH$LINK: COMPTOX
DTXSID2023062
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.591 min
AC$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 347.2242
MS$FOCUSED_ION: PRECURSOR_M/Z 423.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00di-0493300000-6c4d96b110fab6f2a92e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0857 C9H11+ 2 119.0855 1.41
121.0657 C5H10FO2+ 2 121.0659 -1.56
121.1003 C9H13+ 2 121.1012 -7.61
123.0801 C8H11O+ 2 123.0804 -2.45
131.0861 C10H11+ 2 131.0855 4.08
133.0656 C6H10FO2+ 2 133.0659 -2.19
133.1006 C10H13+ 2 133.1012 -4.01
135.0807 C9H11O+ 2 135.0804 1.6
137.097 C6H14FO2+ 2 137.0972 -1.71
139.075 C8H11O2+ 2 139.0754 -2.4
143.0868 C8H12FO+ 2 143.0867 1.02
145.0647 C10H9O+ 2 145.0648 -0.79
145.1019 C8H14FO+ 2 145.1023 -2.8
147.0808 C10H11O+ 2 147.0804 2.55
149.0985 C7H14FO2+ 3 149.0972 8.66
151.0758 C9H11O2+ 2 151.0754 3.11
155.0862 C9H12FO+ 2 155.0867 -2.71
157.1015 C12H13+ 2 157.1012 2.12
159.0816 C8H12FO2+ 2 159.0816 0.04
159.1172 C12H15+ 2 159.1168 2.37
161.0968 C8H14FO2+ 2 161.0972 -2.89
162.1012 C11H14O+ 2 162.1039 -16.48
163.0756 C10H11O2+ 2 163.0754 1.79
163.1122 C11H15O+ 2 163.1117 3.01
165.0911 C10H13O2+ 2 165.091 0.49
165.1089 C11H14F+ 2 165.1074 9.25
169.1017 C13H13+ 2 169.1012 2.86
171.0811 C9H12FO2+ 2 171.0816 -2.83
171.1193 C10H16FO+ 3 171.118 7.6
173.0968 C9H14FO2+ 2 173.0972 -2.47
175.1125 C9H16FO2+ 2 175.1129 -2.16
181.1034 C11H14FO+ 3 181.1023 6
182.1076 C14H14+ 2 182.109 -7.93
183.0813 C10H12FO2+ 2 183.0816 -1.79
183.1186 C11H16FO+ 3 183.118 3.38
185.097 C10H14FO2+ 2 185.0972 -1.11
185.1331 C11H18FO+ 2 185.1336 -2.81
187.1115 C13H15O+ 2 187.1117 -1.24
189.092 C9H14FO3+ 2 189.0921 -1
189.1294 C10H18FO2+ 3 189.1285 4.78
190.0962 C12H14O2+ 2 190.0988 -13.78
191.1085 C9H16FO3+ 2 191.1078 3.5
195.1181 C12H16FO+ 3 195.118 0.89
196.1221 C15H16+ 2 196.1247 -13.18
197.0976 C11H14FO2+ 3 197.0972 1.68
197.1328 C15H17+ 2 197.1325 1.56
198.1378 C15H18+ 2 198.1403 -12.59
199.1126 C11H16FO2+ 2 199.1129 -1.34
199.1502 C12H20FO+ 4 199.1493 4.83
201.0914 C13H13O2+ 2 201.091 2.19
201.1279 C14H17O+ 2 201.1274 2.31
203.1069 C13H15O2+ 2 203.1067 1.02
205.1221 C13H17O2+ 2 205.1223 -1.16
207.1175 C13H16FO+ 2 207.118 -2.26
209.096 C15H13O+ 2 209.0961 -0.57
209.1353 C13H18FO+ 4 209.1336 7.83
211.1146 C12H16FO2+ 3 211.1129 8.31
211.1497 C13H20FO+ 3 211.1493 2.03
212.1167 C15H16O+ 2 212.1196 -13.57
213.1277 C15H17O+ 2 213.1274 1.3
214.1328 C15H18O+ 2 214.1352 -11.24
215.1062 C14H15O2+ 2 215.1067 -2.09
215.1422 C15H19O+ 2 215.143 -3.77
217.1247 C11H18FO3+ 2 217.1234 5.9
219.1167 C17H15+ 2 219.1168 -0.67
221.0933 C16H13O+ 2 221.0961 -12.65
221.1338 C14H18FO+ 3 221.1336 0.96
222.1369 C17H18+ 2 222.1403 -15.12
223.1137 C13H16FO2+ 3 223.1129 3.68
223.1476 C17H19+ 2 223.1481 -2.18
225.1276 C16H17O+ 2 225.1274 0.86
225.1638 C17H21+ 2 225.1638 0.13
227.1464 C13H20FO2+ 3 227.1442 9.69
229.1245 C12H18FO3+ 2 229.1234 4.68
232.1249 C18H16+ 3 232.1247 0.93
233.1345 C15H18FO+ 4 233.1336 3.65
235.1478 C18H19+ 2 235.1481 -1.45
237.1295 C14H18FO2+ 3 237.1285 4.19
237.1642 C18H21+ 3 237.1638 1.72
238.132 C17H18O+ 2 238.1352 -13.53
239.144 C14H20FO2+ 3 239.1442 -0.9
240.147 C13[13]CH20FO2+ 1 240.1481 -4.49
241.1246 C13H18FO3+ 2 241.1234 4.88
241.16 C14H22FO2+ 3 241.1598 0.77
242.1306 C16H18O2+ 2 242.1301 2.11
242.1611 C17H22O+ 1 242.1665 -22.43
243.1403 C13H20FO3+ 2 243.1391 4.86
245.1349 C16H18FO+ 4 245.1336 5.36
245.1504 C16H21O2+ 2 245.1536 -12.93
247.1498 C16H20FO+ 4 247.1493 1.97
248.1536 C19H20+ 2 248.156 -9.37
249.1311 C11H21O6+ 3 249.1333 -8.6
249.1638 C19H21+ 3 249.1638 0.19
250.1326 C18H18O+ 2 250.1352 -10.39
251.1461 C15H20FO2+ 3 251.1442 7.48
251.1792 C19H23+ 3 251.1794 -0.9
252.1497 C18H20O+ 2 252.1509 -4.59
253.1615 C15H22FO2+ 3 253.1598 6.71
255.1382 C17H19O2+ 2 255.138 1.11
255.1777 C15H24FO2+ 3 255.1755 8.71
257.1548 C14H22FO3+ 2 257.1547 0.21
258.1612 C17H22O2+ 2 258.1614 -0.71
259.145 C17H20FO+ 2 259.1493 -16.29
259.1549 C17H20FO+ 3 259.1493 21.83
259.1655 C17H23O2+ 2 259.1693 -14.54
261.128 C16H18FO2+ 3 261.1285 -2.15
261.1655 C17H22FO+ 4 261.1649 2.38
263.1445 C16H20FO2+ 3 263.1442 1.35
264.1521 C16H21FO2+ 3 264.152 0.26
265.1605 C16H22FO2+ 3 265.1598 2.46
266.1653 C19H22O+ 2 266.1665 -4.52
267.1391 C15H20FO3+ 2 267.1391 0.19
267.1746 C19H23O+ 3 267.1743 0.86
268.1419 C18H20O2+ 2 268.1458 -14.46
268.1803 C19H24O+ 2 268.1822 -7.11
269.1565 C15H22FO3+ 2 269.1547 6.46
271.1479 C21H19+ 3 271.1481 -0.85
273.1441 C17H21O3+ 2 273.1485 -16.34
277.1598 C17H22FO2+ 3 277.1598 -0.07
279.1377 C19H19O2+ 2 279.138 -0.87
279.1761 C17H24FO2+ 3 279.1755 2.16
280.1811 C20H24O+ 3 280.1822 -3.78
281.1577 C16H22FO3+ 2 281.1547 10.35
283.1719 C16H24FO3+ 2 283.1704 5.35
284.1782 C16H25FO3+ 2 284.1782 -0.03
285.1623 C22H21+ 2 285.1638 -5.22
285.1855 C16H26FO3+ 2 285.186 -1.75
287.1804 C19H24FO+ 4 287.1806 -0.65
289.1608 C18H22FO2+ 3 289.1598 3.35
290.1666 C21H22O+ 3 290.1665 0.45
294.1599 C20H22O2+ 2 294.1614 -5.07
295.1722 C17H24FO3+ 2 295.1704 6.06
296.1755 C20H24O2+ 2 296.1771 -5.22
297.1529 C16H22FO4+ 2 297.1497 10.94
297.1864 C17H26FO3+ 2 297.186 1.28
298.1905 C20H26O2+ 2 298.1927 -7.43
299.1659 C16H24FO4+ 2 299.1653 1.86
301.181 C16H26FO4+ 2 301.181 0.28
307.1713 C18H24FO3+ 2 307.1704 2.9
308.1742 C21H24O2+ 2 308.1771 -9.49
309.1751 C14H26FO6+ 2 309.1708 13.77
313.1808 C17H26FO4+ 2 313.181 -0.61
314.1913 C17H27FO4+ 2 314.1888 8.13
315.1768 C20H24FO2+ 3 315.1755 4.28
315.1922 C20H27O3+ 2 315.1955 -10.36
325.1818 C18H26FO4+ 2 325.181 2.5
326.1851 C17[13]CH26FO4+ 1 326.1849 0.6
327.1841 C17H27O6+ 1 327.1802 11.84
341.179 C18H26FO5+ 2 341.1759 9.06
342.1828 C21H26O4+ 2 342.1826 0.58
343.1928 C18H28FO5+ 2 343.1915 3.71
344.1975 C17[13]CH28FO5+ 1 344.1954 5.99
345.1919 C21H26FO3+ 1 345.186 16.95
349.1861 C20H26FO4+ 2 349.181 14.65
361.205 C18H30FO6+ 2 361.2021 8.11
363.2011 C21H28FO4+ 1 363.1966 12.25
364.1988 C21H29FO4+ 1 364.2044 -15.41
367.1906 C23H27O4+ 2 367.1904 0.66
368.1936 C23H28O4+ 2 368.1982 -12.42
385.2026 C20H30FO6+ 2 385.2021 1.42
386.2135 C20H31FO6+ 2 386.2099 9.33
403.2154 C23H31O6+ 1 403.2115 9.67
423.2212 C23H32FO6+ 1 423.2177 8.07
424.2244 C22[13]CH32FO6+ 1 424.2216 6.57
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
119.0857 420 14
121.0657 2000 71
121.1003 420 14
123.0801 688 24
131.0861 748 26
133.0656 332 11
133.1006 416 14
135.0807 1828 65
137.097 644 22
139.075 412 14
143.0868 2304 81
145.0647 444 15
145.1019 588 20
147.0808 1568 55
149.0985 640 22
151.0758 516 18
155.0862 668 23
157.1015 1144 40
159.0816 916 32
159.1172 308 10
161.0968 2044 72
162.1012 308 10
163.0756 696 24
163.1122 2272 80
165.0911 484 17
165.1089 488 17
169.1017 992 35
171.0811 944 33
171.1193 528 18
173.0968 1488 52
175.1125 516 18
181.1034 4884 173
182.1076 540 19
183.0813 748 26
183.1186 1056 37
185.097 1424 50
185.1331 620 22
187.1115 952 33
189.092 2888 102
189.1294 340 12
190.0962 488 17
191.1085 456 16
195.1181 1000 35
196.1221 320 11
197.0976 784 27
197.1328 1604 57
198.1378 304 10
199.1126 1688 60
199.1502 348 12
201.0914 564 20
201.1279 708 25
203.1069 684 24
205.1221 332 11
207.1175 1068 37
209.096 400 14
209.1353 940 33
211.1146 1132 40
211.1497 1064 37
212.1167 400 14
213.1277 2152 76
214.1328 344 12
215.1062 336 11
215.1422 424 15
217.1247 900 32
219.1167 784 27
221.0933 336 11
221.1338 2316 82
222.1369 620 22
223.1137 520 18
223.1476 1944 69
225.1276 784 27
225.1638 428 15
227.1464 1644 58
229.1245 580 20
232.1249 324 11
233.1345 380 13
235.1478 620 22
237.1295 1528 54
237.1642 1004 35
238.132 492 17
239.144 10804 384
240.147 1600 56
241.1246 1512 53
241.16 1752 62
242.1306 304 10
242.1611 524 18
243.1403 864 30
245.1349 496 17
245.1504 368 13
247.1498 1900 67
248.1536 412 14
249.1311 728 25
249.1638 684 24
250.1326 484 17
251.1461 428 15
251.1792 328 11
252.1497 376 13
253.1615 632 22
255.1382 1472 52
255.1777 492 17
257.1548 3364 119
258.1612 844 30
259.145 432 15
259.1549 644 22
259.1655 480 17
261.128 364 12
261.1655 1336 47
263.1445 812 28
264.1521 536 19
265.1605 4664 165
266.1653 1628 57
267.1391 1016 36
267.1746 3124 111
268.1419 316 11
268.1803 1164 41
269.1565 808 28
271.1479 704 25
273.1441 392 13
277.1598 632 22
279.1377 488 17
279.1761 2840 101
280.1811 580 20
281.1577 560 19
283.1719 2876 102
284.1782 1628 57
285.1623 664 23
285.1855 2032 72
287.1804 532 18
289.1608 2068 73
290.1666 564 20
294.1599 340 12
295.1722 1644 58
296.1755 388 13
297.1529 532 18
297.1864 1780 63
298.1905 392 13
299.1659 1012 35
301.181 544 19
307.1713 4940 175
308.1742 1640 58
309.1751 332 11
313.1808 1544 54
314.1913 392 13
315.1768 316 11
315.1922 440 15
325.1818 8652 307
326.1851 2124 75
327.1841 624 22
341.179 824 29
342.1828 412 14
343.1928 7716 274
344.1975 2084 74
345.1919 1400 49
349.1861 312 11
361.205 844 30
363.2011 856 30
364.1988 336 11
367.1906 1348 47
368.1936 356 12
385.2026 2080 73
386.2135 524 18
403.2154 992 35
423.2212 28088 999
424.2244 7392 262
//
