ACCESSION: MSBNK-Athens_Univ-AU210105
RECORD_TITLE: Fludrocortisone acetate; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 8.650 min
AC$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$SPLASH: splash10-001j-0950000000-7f120a4d1f7a501551af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0518 C9H7+ 1 115.0542 -20.91
117.0707 C6H10FO+ 2 117.071 -2.74
119.0857 C9H11+ 2 119.0855 1.33
121.0652 C8H9O+ 2 121.0648 3.3
123.0798 C8H11O+ 2 123.0804 -4.89
128.0633 C7H9FO+ 2 128.0632 1.05
129.0699 C10H9+ 2 129.0699 0.3
131.0861 C10H11+ 2 131.0855 4.36
133.0654 C6H10FO2+ 2 133.0659 -4.15
133.1017 C10H13+ 2 133.1012 3.89
135.0811 C6H12FO2+ 2 135.0816 -3.74
137.0609 C5H10FO3+ 2 137.0608 0.24
137.0956 C9H13O+ 2 137.0961 -3.71
139.0772 C5H12FO3+ 2 139.0765 5.17
141.0696 C11H9+ 2 141.0699 -1.61
142.0785 C8H11FO+ 2 142.0788 -2.51
143.086 C11H11+ 2 143.0855 3.23
144.092 C11H12+ 2 144.0934 -9.59
145.0667 C7H10FO2+ 2 145.0659 5.08
145.1022 C8H14FO+ 2 145.1023 -0.74
146.0724 C10H10O+ 2 146.0726 -1.29
147.0818 C7H12FO2+ 2 147.0816 1.53
148.087 C10H12O+ 2 148.0883 -8.47
149.0959 C10H13O+ 2 149.0961 -0.96
153.0736 C5H13O5+ 4 153.0757 -13.84
154.0767 C12H10+ 2 154.0777 -6.54
155.0861 C9H12FO+ 2 155.0867 -3.62
156.093 C12H12+ 2 156.0934 -2.39
157.064 C11H9O+ 2 157.0648 -4.97
157.1014 C12H13+ 2 157.1012 1.35
158.1055 C12H14+ 1 158.109 -22.39
159.0808 C11H11O+ 2 159.0804 2.29
159.1187 C9H16FO+ 3 159.118 4.87
160.0864 C11H12O+ 2 160.0883 -11.68
161.0965 C11H13O+ 2 161.0961 2.72
162.1035 C11H14O+ 2 162.1039 -2.65
163.0763 C7H12FO3+ 2 163.0765 -1.42
163.0948 C7H15O4+ 3 163.0965 -10.48
163.1117 C11H15O+ 2 163.1117 -0.48
165.0705 C10H10FO+ 2 165.071 -3.22
166.0795 C10H11FO+ 3 166.0788 4.21
167.0851 C13H11+ 2 167.0855 -2.46
168.0948 C10H13FO+ 2 168.0945 1.9
169.1015 C13H13+ 2 169.1012 2.08
170.1059 C13H14+ 1 170.109 -18.35
171.0809 C12H11O+ 2 171.0804 2.57
171.118 C10H16FO+ 2 171.118 0.16
172.0858 C12H12O+ 2 172.0883 -14.55
173.096 C12H13O+ 2 173.0961 -0.65
174.1 C12H14O+ 1 174.1039 -22.5
175.1124 C9H16FO2+ 2 175.1129 -2.52
177.0918 C8H14FO3+ 2 177.0921 -2
179.0859 C14H11+ 2 179.0855 2.15
180.0934 C14H12+ 2 180.0934 0.21
181.1026 C11H14FO+ 3 181.1023 1.76
182.1077 C14H14+ 2 182.109 -7.37
183.0807 C13H11O+ 2 183.0804 1.18
183.117 C14H15+ 2 183.1168 1.02
184.1236 C14H16+ 2 184.1247 -5.95
185.0965 C13H13O+ 2 185.0961 2.03
185.1329 C14H17+ 2 185.1325 2.36
186.1019 C13H14O+ 2 186.1039 -11.04
187.1129 C10H16FO2+ 2 187.1129 0.13
189.0915 C12H13O2+ 2 189.091 2.85
191.0845 C15H11+ 2 191.0855 -5.41
193.1021 C12H14FO+ 2 193.1023 -1.21
194.1067 C15H14+ 2 194.109 -11.85
195.0816 C11H12FO2+ 3 195.0816 -0.06
195.1185 C12H16FO+ 3 195.118 2.86
196.1236 C15H16+ 2 196.1247 -5.12
197.0975 C11H14FO2+ 3 197.0972 1.23
197.1339 C12H18FO+ 3 197.1336 1.18
198.1374 C15H18+ 2 198.1403 -14.51
199.1127 C11H16FO2+ 3 199.1129 -0.84
199.1471 C15H19+ 2 199.1481 -5.3
200.1203 C11H17FO2+ 2 200.1207 -2.02
201.1297 C11H18FO2+ 3 201.1285 6.02
203.1087 C10H16FO3+ 2 203.1078 4.4
203.1452 C11H20FO2+ 3 203.1442 5.14
204.0939 C16H12+ 2 204.0934 2.57
205.1021 C13H14FO+ 3 205.1023 -0.85
206.1106 C13H15FO+ 3 206.1101 2
207.1182 C13H16FO+ 3 207.118 1.27
208.1239 C16H16+ 2 208.1247 -3.44
209.0955 C15H13O+ 2 209.0961 -2.72
209.1332 C13H18FO+ 3 209.1336 -1.93
210.1074 C8H18O6+ 3 210.1098 -11.16
210.138 C16H18+ 2 210.1403 -11.03
211.1131 C12H16FO2+ 3 211.1129 1.25
211.1474 C16H19+ 2 211.1481 -3.44
212.1201 C15H16O+ 2 212.1196 2.55
212.1522 C16H20+ 2 212.156 -17.69
213.1283 C12H18FO2+ 3 213.1285 -1.01
213.1653 C13H22FO+ 3 213.1649 1.67
215.145 C12H20FO2+ 3 215.1442 3.8
217.1013 C17H13+ 2 217.1012 0.53
218.1091 C17H14+ 2 218.109 0.26
219.1172 C17H15+ 3 219.1168 1.89
220.1253 C14H17FO+ 3 220.1258 -2.06
221.134 C14H18FO+ 4 221.1336 1.7
222.1012 C16H14O+ 2 222.1039 -12.1
222.1389 C17H18+ 2 222.1403 -6.24
223.1115 C16H15O+ 2 223.1117 -1.19
223.1504 C14H20FO+ 4 223.1493 4.91
224.1216 C13H17FO2+ 3 224.1207 3.83
224.1538 C17H20+ 2 224.156 -9.66
225.1277 C16H17O+ 3 225.1274 1.2
225.163 C17H21+ 2 225.1638 -3.53
226.1382 C13H19FO2+ 3 226.1364 8.27
227.1453 C13H20FO2+ 3 227.1442 4.71
231.12 C15H16FO+ 4 231.118 8.92
232.1244 C18H16+ 2 232.1247 -1.06
233.1353 C15H18FO+ 4 233.1336 7.35
235.1504 C15H20FO+ 4 235.1493 4.61
237.1261 C17H17O+ 2 237.1274 -5.27
237.1644 C15H22FO+ 3 237.1649 -2.28
238.1368 C14H19FO2+ 3 238.1364 2.04
239.1452 C14H20FO2+ 3 239.1442 4.18
240.1489 C17H20O+ 2 240.1509 -8.16
241.1577 C17H21O+ 2 241.1587 -3.95
243.1388 C13H20FO3+ 2 243.1391 -1.33
246.1443 C12H22O5+ 4 246.1462 -7.8
247.1506 C16H20FO+ 4 247.1493 5.21
248.1561 C19H20+ 3 248.156 0.43
249.1253 C18H17O+ 2 249.1274 -8.41
249.1667 C16H22FO+ 4 249.1649 7.11
250.14 C11H22O6+ 3 250.1411 -4.49
251.145 C15H20FO2+ 3 251.1442 3.32
252.1489 C18H20O+ 2 252.1509 -7.73
255.1768 C15H24FO2+ 3 255.1755 5.02
257.1545 C14H22FO3+ 2 257.1547 -0.99
258.1611 C17H22O2+ 2 258.1614 -1.15
261.1634 C20H21+ 3 261.1638 -1.55
264.151 C19H20O+ 3 264.1509 0.55
265.1598 C16H22FO2+ 3 265.1598 -0.23
266.1664 C19H22O+ 3 266.1665 -0.51
267.1356 C18H19O2+ 2 267.138 -8.85
267.173 C19H23O+ 2 267.1743 -5.04
269.155 C15H22FO3+ 2 269.1547 1.01
270.1566 C18H22O2+ 2 270.1614 -17.78
279.1736 C20H23O+ 3 279.1743 -2.6
282.1654 C16H23FO3+ 2 282.1626 10.18
283.17 C16H24FO3+ 2 283.1704 -1.51
284.1789 C16H25FO3+ 2 284.1782 2.35
285.1806 C19H25O2+ 2 285.1849 -15.16
295.1699 C17H24FO3+ 2 295.1704 -1.77
299.1654 C16H24FO4+ 2 299.1653 0.41
325.1826 C18H26FO4+ 2 325.181 5.05
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
115.0518 308 56
117.0707 832 152
119.0857 868 159
121.0652 1612 295
123.0798 1012 185
128.0633 1176 215
129.0699 1124 206
131.0861 2092 383
133.0654 508 93
133.1017 1100 201
135.0811 1204 220
137.0609 452 82
137.0956 304 55
139.0772 324 59
141.0696 820 150
142.0785 1120 205
143.086 3540 649
144.092 420 77
145.0667 760 139
145.1022 2388 438
146.0724 320 58
147.0818 2008 368
148.087 412 75
149.0959 700 128
153.0736 392 71
154.0767 360 66
155.0861 1284 235
156.093 616 113
157.064 388 71
157.1014 2580 473
158.1055 304 55
159.0808 1524 279
159.1187 864 158
160.0864 348 63
161.0965 2176 399
162.1035 556 102
163.0763 656 120
163.0948 320 58
163.1117 1384 253
165.0705 612 112
166.0795 688 126
167.0851 852 156
168.0948 620 113
169.1015 2428 445
170.1059 440 80
171.0809 756 138
171.118 1556 285
172.0858 340 62
173.096 1620 297
174.1 644 118
175.1124 880 161
177.0918 416 76
179.0859 1008 184
180.0934 804 147
181.1026 5444 999
182.1077 1432 262
183.0807 508 93
183.117 2236 410
184.1236 528 96
185.0965 1220 223
185.1329 768 140
186.1019 428 78
187.1129 696 127
189.0915 1616 296
191.0845 444 81
193.1021 964 176
194.1067 364 66
195.0816 504 92
195.1185 2076 380
196.1236 984 180
197.0975 956 175
197.1339 2888 529
198.1374 548 100
199.1127 1512 277
199.1471 936 171
200.1203 320 58
201.1297 504 92
203.1087 344 63
203.1452 328 60
204.0939 300 55
205.1021 900 165
206.1106 844 154
207.1182 1624 298
208.1239 476 87
209.0955 632 115
209.1332 1512 277
210.1074 324 59
210.138 324 59
211.1131 1308 240
211.1474 1020 187
212.1201 424 77
212.1522 304 55
213.1283 1228 225
213.1653 348 63
215.145 428 78
217.1013 496 91
218.1091 368 67
219.1172 564 103
220.1253 364 66
221.134 1220 223
222.1012 304 55
222.1389 428 78
223.1115 812 149
223.1504 796 146
224.1216 612 112
224.1538 532 97
225.1277 1252 229
225.163 412 75
226.1382 640 117
227.1453 700 128
231.12 528 96
232.1244 728 133
233.1353 448 82
235.1504 668 122
237.1261 772 141
237.1644 488 89
238.1368 408 74
239.1452 2796 513
240.1489 740 135
241.1577 752 137
243.1388 524 96
246.1443 472 86
247.1506 616 113
248.1561 320 58
249.1253 312 57
249.1667 428 78
250.14 324 59
251.145 816 149
252.1489 648 118
255.1768 360 66
257.1545 452 82
258.1611 696 127
261.1634 316 57
264.151 344 63
265.1598 888 162
266.1664 632 115
267.1356 424 77
267.173 492 90
269.155 1060 194
270.1566 432 79
279.1736 436 80
282.1654 356 65
283.17 476 87
284.1789 1488 273
285.1806 356 65
295.1699 300 55
299.1654 508 93
325.1826 448 82
//
