ACCESSION: MSBNK-Athens_Univ-AU210104
RECORD_TITLE: Fludrocortisone acetate; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.642 min
AC$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 347.2241
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$SPLASH: splash10-001c-0981000000-f9e56d5e2ca1bb73c821
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0556 C6H8FO+ 2 115.0554 2.37
119.0864 C6H12FO+ 2 119.0867 -2.49
121.0654 C5H10FO2+ 2 121.0659 -4.49
123.0815 C5H12FO2+ 2 123.0816 -0.48
128.0651 C7H9FO+ 3 128.0632 15.07
129.07 C10H9+ 2 129.0699 0.67
131.0866 C7H12FO+ 2 131.0867 -0.42
132.0912 C10H12+ 2 132.0934 -16.21
133.0652 C9H9O+ 2 133.0648 3.21
133.1005 C10H13+ 2 133.1012 -4.72
135.081 C9H11O+ 2 135.0804 4.16
137.0968 C6H14FO2+ 2 137.0972 -3.09
141.071 C8H10FO+ 2 141.071 0.16
142.0777 C11H10+ 2 142.0777 0.1
143.086 C11H11+ 2 143.0855 2.97
145.0662 C7H10FO2+ 2 145.0659 1.97
145.1017 C11H13+ 2 145.1012 3.93
147.0808 C10H11O+ 2 147.0804 2.36
147.1183 C8H16FO+ 2 147.118 2.49
149.0982 C7H14FO2+ 2 149.0972 6.67
151.075 C9H11O2+ 2 151.0754 -2.48
153.0701 C12H9+ 2 153.0699 1.45
153.0915 C9H13O2+ 2 153.091 3.29
155.0861 C12H11+ 2 155.0855 3.4
156.0909 C12H12+ 2 156.0934 -15.48
157.0665 C8H10FO2+ 2 157.0659 3.43
157.1024 C9H14FO+ 2 157.1023 0.5
159.0811 C8H12FO2+ 2 159.0816 -3.12
159.1179 C9H16FO+ 2 159.118 -0.68
161.0965 C11H13O+ 2 161.0961 2.35
162.1009 C11H14O+ 1 162.1039 -18.43
163.0773 C7H12FO3+ 2 163.0765 4.95
163.0929 C11H12F+ 2 163.0918 7.12
163.1129 C8H16FO2+ 2 163.1129 -0.17
167.0862 C10H12FO+ 2 167.0867 -2.91
169.1018 C10H14FO+ 2 169.1023 -2.99
170.1072 C13H14+ 2 170.109 -10.83
171.0819 C9H12FO2+ 2 171.0816 2.08
171.1183 C10H16FO+ 2 171.118 1.93
172.0871 C12H12O+ 2 172.0883 -7.05
173.0969 C9H14FO2+ 2 173.0972 -1.73
175.1131 C9H16FO2+ 2 175.1129 1.13
176.1163 C12H16O+ 2 176.1196 -18.47
179.0864 C11H12FO+ 2 179.0867 -1.69
180.0938 C14H12+ 2 180.0934 2.31
181.1027 C11H14FO+ 3 181.1023 2.05
182.1072 C14H14+ 2 182.109 -9.69
183.0817 C10H12FO2+ 2 183.0816 0.71
183.1174 C11H16FO+ 2 183.118 -3.01
184.0867 C13H12O+ 2 184.0883 -8.4
184.1221 C14H16+ 2 184.1247 -14.13
185.0972 C10H14FO2+ 2 185.0972 -0.2
185.1333 C11H18FO+ 2 185.1336 -1.78
186.103 C13H14O+ 2 186.1039 -4.89
187.113 C10H16FO2+ 3 187.1129 0.6
188.1177 C13H16O+ 2 188.1196 -9.93
189.0923 C9H14FO3+ 2 189.0921 0.89
189.1283 C10H18FO2+ 2 189.1285 -1.36
190.0948 C12H14O2+ 1 190.0988 -20.97
191.1078 C9H16FO3+ 2 191.1078 -0.02
193.1037 C12H14FO+ 4 193.1023 7.21
195.1181 C12H16FO+ 3 195.118 0.43
196.1259 C12H17FO+ 3 196.1258 0.59
197.0962 C14H13O+ 2 197.0961 0.39
197.1337 C12H18FO+ 3 197.1336 0.27
198.1384 C15H18+ 2 198.1403 -9.84
199.1145 C11H16FO2+ 3 199.1129 8.31
199.1495 C12H20FO+ 3 199.1493 1.19
200.1193 C14H16O+ 2 200.1196 -1.32
201.0914 C13H13O2+ 2 201.091 1.71
201.1276 C14H17O+ 2 201.1274 1.05
203.1082 C10H16FO3+ 2 203.1078 1.74
205.1027 C13H14FO+ 3 205.1023 1.68
206.1077 C16H14+ 2 206.109 -6.35
207.1181 C13H16FO+ 3 207.118 0.63
208.1221 C16H16+ 2 208.1247 -12.42
209.0977 C12H14FO2+ 3 209.0972 2.21
209.1343 C13H18FO+ 4 209.1336 3.11
210.0996 C15H14O+ 1 210.1039 -20.7
210.1394 C16H18+ 2 210.1403 -4.17
211.113 C12H16FO2+ 3 211.1129 0.45
211.1482 C16H19+ 2 211.1481 0.34
213.1292 C12H18FO2+ 3 213.1285 2.98
214.131 C15H18O+ 1 214.1352 -19.89
215.1451 C12H20FO2+ 3 215.1442 4.4
217.1237 C11H18FO3+ 2 217.1234 1.12
219.1174 C14H16FO+ 3 219.118 -2.58
220.125 C17H16+ 2 220.1247 1.39
221.1354 C14H18FO+ 4 221.1336 7.93
222.1383 C17H18+ 2 222.1403 -9
223.1129 C13H16FO2+ 3 223.1129 0.16
223.1478 C17H19+ 2 223.1481 -1.48
224.1188 C16H16O+ 2 224.1196 -3.32
224.1547 C17H20+ 2 224.156 -5.78
225.1293 C13H18FO2+ 3 225.1285 3.33
225.1662 C14H22FO+ 4 225.1649 5.57
226.1322 C16H18O+ 2 226.1352 -13.33
227.1439 C13H20FO2+ 3 227.1442 -1.08
229.123 C12H18FO3+ 2 229.1234 -2.07
234.1447 C11H22O5+ 4 234.1462 -6.47
235.1494 C15H20FO+ 4 235.1493 0.61
237.1289 C14H18FO2+ 3 237.1285 1.59
237.1649 C15H22FO+ 3 237.1649 -0.26
238.1699 C18H22+ 2 238.1716 -7.27
239.1443 C14H20FO2+ 3 239.1442 0.32
240.1487 C17H20O+ 2 240.1509 -9.06
241.123 C13H18FO3+ 2 241.1234 -2.03
241.1606 C14H22FO2+ 3 241.1598 3.27
242.1666 C17H22O+ 3 242.1665 0.38
243.1389 C13H20FO3+ 2 243.1391 -0.85
245.1357 C16H18FO+ 4 245.1336 8.56
247.1498 C16H20FO+ 4 247.1493 2.31
248.1522 C19H20+ 2 248.156 -15.28
249.1286 C15H18FO2+ 3 249.1285 0.28
249.165 C16H22FO+ 4 249.1649 0.38
250.1351 C18H18O+ 3 250.1352 -0.47
251.1431 C18H19O+ 3 251.143 0.33
252.1534 C15H21FO2+ 3 252.152 5.42
253.1594 C15H22FO2+ 3 253.1598 -1.8
255.1395 C14H20FO3+ 2 255.1391 1.53
255.1775 C15H24FO2+ 3 255.1755 8.09
257.1566 C14H22FO3+ 2 257.1547 7.17
258.1652 C14H23FO3+ 2 258.1626 10.2
259.1499 C17H20FO+ 4 259.1493 2.27
259.1688 C17H23O2+ 2 259.1693 -1.7
261.1314 C12H21O6+ 3 261.1333 -7.14
261.1648 C17H22FO+ 4 261.1649 -0.6
262.167 C20H22+ 2 262.1716 -17.65
263.153 C12H23O6+ 1 263.1489 15.39
264.151 C19H20O+ 3 264.1509 0.44
265.1615 C16H22FO2+ 3 265.1598 6.2
266.1665 C19H22O+ 3 266.1665 -0.08
267.1377 C18H19O2+ 2 267.138 -1.1
267.1745 C19H23O+ 3 267.1743 0.62
268.1779 C19H24O+ 2 268.1822 -15.92
269.1562 C15H22FO3+ 2 269.1547 5.48
271.1481 C21H19+ 3 271.1481 -0.08
277.1644 C13H25O6+ 3 277.1646 -0.46
279.1351 C19H19O2+ 2 279.138 -10.15
279.1759 C17H24FO2+ 3 279.1755 1.66
280.1832 C17H25FO2+ 3 280.1833 -0.5
281.1571 C16H22FO3+ 2 281.1547 8.48
283.1714 C16H24FO3+ 2 283.1704 3.61
284.1786 C16H25FO3+ 2 284.1782 1.45
285.1841 C19H25O2+ 2 285.1849 -2.8
289.16 C18H22FO2+ 3 289.1598 0.69
290.1631 C21H22O+ 2 290.1665 -11.66
294.1666 C17H23FO3+ 2 294.1626 13.72
295.1712 C17H24FO3+ 2 295.1704 2.55
297.1873 C17H26FO3+ 2 297.186 4.17
299.1656 C16H24FO4+ 2 299.1653 1.03
300.1735 C16H25FO4+ 2 300.1731 1.34
301.1803 C19H25O3+ 2 301.1798 1.73
304.1807 C22H24O+ 3 304.1822 -4.71
307.1712 C18H24FO3+ 2 307.1704 2.72
308.1758 C21H24O2+ 2 308.1771 -4.17
313.1828 C17H26FO4+ 2 313.181 5.91
325.1829 C18H26FO4+ 2 325.181 5.94
326.184 C21H26O3+ 2 326.1876 -11.1
343.1926 C18H28FO5+ 2 343.1915 3.05
344.1968 C21H28O4+ 2 344.1982 -4.14
423.222 C23H32FO6+ 1 423.2177 10.04
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
115.0556 316 47
119.0864 808 120
121.0654 1808 270
123.0815 1036 154
128.0651 524 78
129.07 608 90
131.0866 1600 239
132.0912 304 45
133.0652 492 73
133.1005 1452 217
135.081 2164 323
137.0968 672 100
141.071 604 90
142.0777 516 77
143.086 2732 408
145.0662 632 94
145.1017 1536 229
147.0808 1904 284
147.1183 352 52
149.0982 704 105
151.075 312 46
153.0701 300 44
153.0915 336 50
155.0861 1480 221
156.0909 336 50
157.0665 396 59
157.1024 2076 310
159.0811 1388 207
159.1179 1160 173
161.0965 3364 503
162.1009 336 50
163.0773 688 102
163.0929 316 47
163.1129 2116 316
167.0862 404 60
169.1018 1512 226
170.1072 444 66
171.0819 1152 172
171.1183 1028 153
172.0871 328 49
173.0969 2060 308
175.1131 804 120
176.1163 420 62
179.0864 484 72
180.0938 316 47
181.1027 6680 999
182.1072 1056 157
183.0817 688 102
183.1174 2080 311
184.0867 324 48
184.1221 384 57
185.0972 1700 254
185.1333 1164 174
186.103 368 55
187.113 1396 208
188.1177 592 88
189.0923 2416 361
189.1283 468 69
190.0948 316 47
191.1078 412 61
193.1037 596 89
195.1181 1812 270
196.1259 352 52
197.0962 664 99
197.1337 2588 387
198.1384 560 83
199.1145 1604 239
199.1495 756 113
200.1193 556 83
201.0914 608 90
201.1276 652 97
203.1082 688 102
205.1027 404 60
206.1077 604 90
207.1181 1144 171
208.1221 364 54
209.0977 684 102
209.1343 1100 164
210.0996 304 45
210.1394 316 47
211.113 1524 227
211.1482 1080 161
213.1292 1628 243
214.131 372 55
215.1451 488 72
217.1237 620 92
219.1174 632 94
220.125 380 56
221.1354 1812 270
222.1383 732 109
223.1129 1064 159
223.1478 1692 253
224.1188 472 70
224.1547 424 63
225.1293 1148 171
225.1662 1044 156
226.1322 364 54
227.1439 916 136
229.123 540 80
234.1447 372 55
235.1494 808 120
237.1289 1156 172
237.1649 1060 158
238.1699 436 65
239.1443 4748 710
240.1487 1564 233
241.123 760 113
241.1606 1612 241
242.1666 396 59
243.1389 828 123
245.1357 508 75
247.1498 1664 248
248.1522 448 66
249.1286 848 126
249.165 532 79
250.1351 356 53
251.1431 852 127
252.1534 404 60
253.1594 512 76
255.1395 924 138
255.1775 412 61
257.1566 1264 189
258.1652 692 103
259.1499 424 63
259.1688 368 55
261.1314 304 45
261.1648 556 83
262.167 312 46
263.153 400 59
264.151 484 72
265.1615 2972 444
266.1665 1304 195
267.1377 564 84
267.1745 1996 298
268.1779 552 82
269.1562 624 93
271.1481 380 56
277.1644 348 52
279.1351 300 44
279.1759 1940 290
280.1832 368 55
281.1571 404 60
283.1714 1488 222
284.1786 1504 224
285.1841 956 142
289.16 1208 180
290.1631 320 47
294.1666 300 44
295.1712 660 98
297.1873 804 120
299.1656 732 109
300.1735 344 51
301.1803 428 64
304.1807 324 48
307.1712 1816 271
308.1758 496 74
313.1828 320 47
325.1829 2504 374
326.184 860 128
343.1926 2388 357
344.1968 656 98
423.222 948 141
//
