ACCESSION: MSBNK-Athens_Univ-AU240205
RECORD_TITLE: Fluocinolone acetonide; LC-ESI-QTOF; MS2; CE: 50 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 2402
CH$NAME: Fluocinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H30F2O6
CH$EXACT_MASS: 452.2010451
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS
67-73-2
CH$LINK: CHEBI
31623
CH$LINK: KEGG
D01825
CH$LINK: PUBCHEM
CID:6215
CH$LINK: INCHIKEY
FEBLZLNTKCEFIT-VSXGLTOVSA-N
CH$LINK: CHEMSPIDER
5980
CH$LINK: COMPTOX
DTXSID0040674
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 8.725 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$FOCUSED_ION: BASE_PEAK 435.2177
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083
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: splash10-00di-0890000000-b35e9598eb036ebace53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 2 115.0542 -5.53
116.0596 C9H8+ 1 116.0621 -21.46
117.0686 C9H9+ 2 117.0699 -11
119.0492 C8H7O+ 3 119.0491 0.13
119.0854 C9H11+ 3 119.0855 -0.72
121.064 C8H9O+ 2 121.0648 -6.19
122.067 C7[13]CH9O+ 1 122.0687 -13.92
123.0432 C7H7O2+ 2 123.0441 -6.59
123.0593 C8H8F+ 2 123.0605 -9.35
123.0672 CH12FO5+ 2 123.0663 7.02
123.0791 C8H11O+ 2 123.0804 -10.53
125.0392 C7H6FO+ 3 125.0397 -4.37
125.0595 C7H9O2+ 3 125.0597 -1.78
125.0762 C8H10F+ 2 125.0761 0.89
127.0543 C10H7+ 3 127.0542 0.95
128.0616 C10H8+ 3 128.0621 -3.46
129.0684 C10H9+ 2 129.0699 -11.83
131.048 C9H7O+ 2 131.0491 -8.79
131.0841 C10H11+ 2 131.0855 -10.68
132.0554 C9H8O+ 2 132.057 -11.66
132.0888 C9[13]CH11+ 1 132.0894 -4.62
133.0442 C9H6F+ 2 133.0448 -4.38
133.0637 C9H9O+ 2 133.0648 -8.19
133.099 C10H13+ 2 133.1012 -16.38
134.0684 C8[13]CH9O+ 1 134.0687 -2.05
135.0424 C8H7O2+ 2 135.0441 -11.95
135.0588 C9H8F+ 2 135.0605 -11.89
135.0798 C9H11O+ 3 135.0804 -4.83
136.0819 C8[13]CH11O+ 1 136.0843 -18.29
137.0582 C8H9O2+ 2 137.0597 -10.63
137.0752 C9H10F+ 2 137.0761 -6.77
138.0648 C8H10O2+ 1 138.0675 -19.81
138.0802 C8[13]CH10F+ 1 138.08 1.22
139.054 C11H7+ 3 139.0542 -1.85
139.0738 C8H11O2+ 2 139.0754 -10.92
140.0571 C10[13]CH7+ 1 140.0581 -7.58
141.0524 C8H7F2+ 3 141.051 9.97
141.0689 C11H9+ 3 141.0699 -6.67
142.0762 C11H10+ 2 142.0777 -10.23
143.0474 C10H7O+ 2 143.0491 -12.23
143.0631 C8H9F2+ 1 143.0667 -24.75
143.0843 C11H11+ 3 143.0855 -8.79
144.055 C10H8O+ 2 144.057 -13.88
144.0897 C10[13]CH11+ 1 144.0894 1.7
145.0636 C10H9O+ 3 145.0648 -8.13
145.0997 C11H13+ 2 145.1012 -9.89
146.0507 C10H7F+ 2 146.0526 -13.16
147.0595 C10H8F+ 2 147.0605 -6.43
147.0794 C10H11O+ 3 147.0804 -7.27
148.0826 C9[13]CH11O+ 1 148.0843 -11.8
149.0577 C9H9O2+ 2 149.0597 -13.73
149.0746 C10H10F+ 2 149.0761 -9.95
149.0938 C10H13O+ 2 149.0961 -15.42
151.0369 C9H5F2+ 3 151.0354 10
151.0548 C9H8FO+ 3 151.0554 -3.61
151.0738 C9H11O2+ 2 151.0754 -10.42
151.091 C10H12F+ 2 151.0918 -4.93
152.06 C12H8+ 2 152.0621 -13.5
153.0517 C9H7F2+ 2 153.051 4.21
153.0686 C12H9+ 3 153.0699 -8.49
154.0742 C11[13]CH9+ 1 154.0738 2.78
155.0587 C4H11O6+ 1 155.055 23.59
155.0836 C12H11+ 2 155.0855 -12.7
156.0556 C11H8O+ 3 156.057 -8.62
156.0909 C12H12+ 2 156.0934 -15.66
157.0634 C11H9O+ 3 157.0648 -8.57
157.0999 C12H13+ 3 157.1012 -7.97
158.0714 C11H10O+ 3 158.0726 -7.77
159.079 C11H11O+ 3 159.0804 -8.78
160.067 C11H9F+ 2 160.0683 -8.01
160.0835 C10[13]CH11O+ 1 160.0843 -5.2
161.0585 C10H9O2+ 3 161.0597 -7.43
161.075 C11H10F+ 2 161.0761 -6.67
161.0947 C11H13O+ 3 161.0961 -8.63
162.0485 C7H8F2O2+ 4 162.0487 -1
162.0633 C9[13]CH9O2+ 1 162.0636 -2.08
163.0536 C10H8FO+ 3 163.0554 -11.07
163.0755 C10H11O2+ 3 163.0754 1.06
163.0906 C11H12F+ 2 163.0918 -6.95
163.1106 C11H15O+ 3 163.1117 -7.3
164.0603 C9[13]CH8FO+ 1 164.0593 6.07
165.069 C13H9+ 3 165.0699 -5.11
166.0753 C13H10+ 2 166.0777 -14.53
167.0677 C10H9F2+ 3 167.0667 6.28
167.0847 C13H11+ 3 167.0855 -5.12
168.0559 C12H8O+ 3 168.057 -6.32
168.0902 C13H12+ 1 168.0934 -18.6
169.0637 C12H9O+ 3 169.0648 -6.72
169.0999 C13H13+ 3 169.1012 -7.48
170.0698 C12H10O+ 2 170.0726 -16.35
171.0793 C12H11O+ 3 171.0804 -6.52
172.0836 C11[13]CH11O+ 1 172.0843 -4.11
173.0586 C11H9O2+ 3 173.0597 -6.44
173.0738 C12H10F+ 2 173.0761 -13.35
173.0951 C12H13O+ 3 173.0961 -5.75
174.0647 C11H10O2+ 2 174.0675 -16.46
174.1 C11[13]CH13O+ 1 174.1 0.11
175.0531 C14H7+ 3 175.0542 -6.54
175.0741 C11H11O2+ 3 175.0754 -7.1
175.0905 C12H12F+ 2 175.0918 -7.16
175.1094 C12H15O+ 2 175.1117 -13.43
176.0612 C14H8+ 3 176.0621 -5.09
177.0697 C14H9+ 3 177.0699 -1
178.0759 C14H10+ 3 178.0777 -9.89
179.0507 C10H8FO2+ 4 179.0503 2.52
179.0844 C14H11+ 3 179.0855 -6.52
180.0907 C14H12+ 2 180.0934 -14.89
181.0641 C13H9O+ 3 181.0648 -3.8
181.0994 C14H13+ 3 181.1012 -9.73
182.0705 C13H10O+ 3 182.0726 -11.55
183.0604 C13H8F+ 2 183.0605 -0.42
183.0789 C13H11O+ 3 183.0804 -8.2
183.1157 C14H15+ 3 183.1168 -6.36
184.0855 C13H12O+ 2 184.0883 -14.83
185.059 C12H9O2+ 3 185.0597 -3.98
185.0947 C13H13O+ 3 185.0961 -7.39
186.0627 C11[13]CH9O2+ 1 186.0636 -5.15
186.1007 C13H14O+ 2 186.1039 -17.08
187.0546 C15H7+ 3 187.0542 1.95
187.0748 C12H11O2+ 3 187.0754 -2.9
187.109 C13H15O+ 2 187.1117 -14.5
188.0785 C11[13]CH11O2+ 1 188.0793 -4.25
189.0698 C15H9+ 3 189.0699 -0.3
190.0765 C15H10+ 3 190.0777 -6.55
191.0845 C15H11+ 3 191.0855 -5.35
192.0906 C15H12+ 2 192.0934 -14.42
193.0686 C8H11F2O3+ 4 193.0671 7.86
193.1004 C15H13+ 3 193.1012 -4.01
194.0715 C14H10O+ 3 194.0726 -5.86
194.1052 C15H14+ 1 194.109 -19.57
195.0786 C14H11O+ 3 195.0804 -9.66
195.1154 C15H15+ 3 195.1168 -7.39
196.087 C14H12O+ 3 196.0883 -6.48
196.1194 C14[13]CH15+ 1 196.1207 -7.03
197.0948 C14H13O+ 3 197.0961 -6.35
198.0678 C13H10O2+ 3 198.0675 1.25
198.0998 C13[13]CH13O+ 1 198.1 -1.06
199.0748 C13H11O2+ 3 199.0754 -2.79
199.1098 C14H15O+ 3 199.1117 -9.56
200.0609 C16H8+ 3 200.0621 -5.54
200.1116 C13[13]CH15O+ 1 200.1156 -20.09
201.0684 C16H9+ 3 201.0699 -7.11
201.0909 C13H13O2+ 3 201.091 -0.61
202.0769 C16H10+ 3 202.0777 -3.87
203.0843 C16H11+ 3 203.0855 -5.85
204.0919 C16H12+ 3 204.0934 -7.27
205.0647 C15H9O+ 3 205.0648 -0.38
205.1004 C16H13+ 3 205.1012 -3.79
206.0704 C15H10O+ 3 206.0726 -10.6
206.1058 C16H14+ 2 206.109 -15.68
207.0787 C15H11O+ 3 207.0804 -8.38
207.1159 C16H15+ 3 207.1168 -4.6
208.0869 C15H12O+ 3 208.0883 -6.67
209.0948 C15H13O+ 3 209.0961 -6.12
209.1314 C16H17+ 3 209.1325 -5.09
210.1015 C15H14O+ 3 210.1039 -11.38
211.0747 C14H11O2+ 3 211.0754 -2.97
211.1105 C15H15O+ 3 211.1117 -5.88
212.0833 C14H12O2+ 3 212.0832 0.54
212.1176 C15H16O+ 3 212.1196 -9.22
213.0688 C17H9+ 3 213.0699 -4.95
213.0922 C11H14FO3+ 3 213.0921 0.1
213.125 C15H17O+ 3 213.1274 -11.21
214.0773 C17H10+ 3 214.0777 -1.89
214.1298 C14[13]CH17O+ 1 214.1313 -7.06
215.0849 C17H11+ 3 215.0855 -3.08
215.1282 C11H19O4+ 5 215.1278 1.96
216.0916 C17H12+ 3 216.0934 -8.18
217.0999 C17H13+ 3 217.1012 -6.04
218.0705 C16H10O+ 3 218.0726 -9.6
218.1083 C17H14+ 3 218.109 -3.19
219.0796 C16H11O+ 3 219.0804 -3.84
219.1156 C17H15+ 3 219.1168 -5.52
220.087 C16H12O+ 3 220.0883 -5.69
220.121 C17H16+ 2 220.1247 -16.61
221.0947 C16H13O+ 3 221.0961 -6.37
221.1324 C17H17+ 3 221.1325 -0.44
222.1024 C16H14O+ 3 222.1039 -6.63
223.0745 C15H11O2+ 3 223.0754 -4.04
223.1106 C16H15O+ 3 223.1117 -4.98
224.0824 C15H12O2+ 3 224.0832 -3.38
224.115 C15[13]CH15O+ 1 224.1156 -2.66
225.0902 C15H13O2+ 3 225.091 -3.62
225.1256 C16H17O+ 3 225.1274 -8.09
226.0785 C15H11FO+ 4 226.0788 -1.33
226.0981 C15H14O2+ 3 226.0988 -3.23
226.1306 C15[13]CH17O+ 1 226.1313 -2.86
227.085 C18H11+ 3 227.0855 -2.42
227.1024 C15H15O2+ 2 227.1067 -18.6
227.1434 C16H19O+ 4 227.143 1.6
228.093 C18H12+ 3 228.0934 -1.38
229.1004 C18H13+ 3 229.1012 -3.27
230.1068 C18H14+ 3 230.109 -9.63
231.0789 C17H11O+ 3 231.0804 -6.58
231.1164 C18H15+ 3 231.1168 -2.03
232.0864 C17H12O+ 3 232.0883 -8.02
232.1211 C17[13]CH15+ 1 232.1207 1.67
233.0956 C17H13O+ 3 233.0961 -2.31
233.1311 C18H17+ 3 233.1325 -5.97
234.1025 C17H14O+ 3 234.1039 -5.89
234.1354 C17[13]CH17+ 1 234.1364 -4.3
235.0743 C16H11O2+ 3 235.0754 -4.46
235.1105 C17H15O+ 3 235.1117 -5.38
236.0825 C16H12O2+ 3 236.0832 -2.72
236.117 C17H16O+ 3 236.1196 -10.96
237.0707 C16H10FO+ 4 237.071 -1.25
237.0903 C16H13O2+ 3 237.091 -3.09
237.1255 C17H17O+ 3 237.1274 -8.08
238.0762 C19H10+ 3 238.0777 -6.45
238.0981 C16H14O2+ 3 238.0988 -3.26
238.1311 C16[13]CH17O+ 1 238.1313 -0.73
239.088 C13H13F2O2+ 5 239.0878 0.85
239.1058 C16H15O2+ 3 239.1067 -3.55
239.1424 C17H19O+ 3 239.143 -2.65
240.0928 C19H12+ 3 240.0934 -2.23
240.1118 C16H16O2+ 3 240.1145 -11.37
241.1014 C19H13+ 4 241.1012 1
241.1204 C16H17O2+ 3 241.1223 -8.04
242.1101 C16H15FO+ 5 242.1101 -0.34
243.0797 C18H11O+ 3 243.0804 -3.09
243.1164 C19H15+ 3 243.1168 -1.91
244.086 C18H12O+ 3 244.0883 -9.22
244.1211 C18[13]CH15+ 1 244.1207 1.6
245.0959 C18H13O+ 4 245.0961 -0.67
245.1316 C19H17+ 3 245.1325 -3.67
246.1026 C18H14O+ 3 246.1039 -5.25
247.0742 C17H11O2+ 3 247.0754 -4.49
247.1096 C18H15O+ 3 247.1117 -8.75
248.0845 C14H13FO3+ 3 248.0843 0.51
248.1182 C18H16O+ 3 248.1196 -5.67
249.0904 C17H13O2+ 3 249.091 -2.25
249.1256 C18H17O+ 3 249.1274 -7.36
250.0768 C20H10+ 3 250.0777 -3.54
250.0984 C17H14O2+ 3 250.0988 -1.79
250.1334 C18H18O+ 3 250.1352 -7.44
251.1059 C17H15O2+ 3 251.1067 -2.96
251.1421 C18H19O+ 3 251.143 -3.75
252.0922 C20H12+ 3 252.0934 -4.42
252.1117 C16[13]CH15O2+ 1 252.1106 4.4
252.1469 C17[13]CH19O+ 1 252.1469 -0.33
253.1012 C17H14FO+ 4 253.1023 -4.56
253.121 C17H17O2+ 3 253.1223 -5.04
254.1089 C16[13]CH14FO+ 1 254.1062 10.34
254.1235 C16[13]CH17O2+ 1 254.1262 -10.66
255.116 C20H15+ 3 255.1168 -3.17
256.0867 C19H12O+ 3 256.0883 -6.03
256.1204 C19[13]CH15+ 1 256.1207 -1.22
257.0948 C19H13O+ 3 257.0961 -4.96
257.1302 C20H17+ 3 257.1325 -8.73
258.1032 C19H14O+ 3 258.1039 -2.93
259.0867 C19H12F+ 2 259.0918 -19.5
259.1101 C19H15O+ 3 259.1117 -6.28
260.0852 C12H14F2O4+ 3 260.0855 -1.12
260.1178 C19H16O+ 3 260.1196 -6.96
261.0905 C18H13O2+ 3 261.091 -2.08
261.1267 C19H17O+ 4 261.1274 -2.47
262.0977 C18H14O2+ 3 262.0988 -4.23
262.131 C18[13]CH17O+ 1 262.1313 -1.17
263.1053 C18H15O2+ 3 263.1067 -5.02
263.1424 C19H19O+ 4 263.143 -2.47
264.1131 C18H16O2+ 3 264.1145 -5.25
264.1453 C18[13]CH19O+ 1 264.1469 -6.1
265.1024 C18H14FO+ 5 265.1023 0.34
265.1203 C18H17O2+ 3 265.1223 -7.62
266.1079 C21H14+ 3 266.109 -4.08
266.1236 C18H18O2+ 1 266.1301 -24.54
267.1175 C18H16FO+ 5 267.118 -1.92
267.1402 C12H21F2O4+ 3 267.1402 -0.08
268.1252 C21H16+ 5 268.1247 1.98
269.1049 C13H17O6+ 2 269.102 10.88
269.1335 C18H18FO+ 5 269.1336 -0.51
270.1011 C20H14O+ 3 270.1039 -10.42
271.1091 C20H15O+ 3 271.1117 -9.64
271.1456 C21H19+ 3 271.1481 -9.41
272.1175 C20H16O+ 3 272.1196 -7.44
273.0918 C16H14FO3+ 3 273.0921 -1.28
273.1264 C17H18FO2+ 3 273.1285 -7.9
274.0988 C19H14O2+ 3 274.0988 -0.24
274.1322 C16[13]CH18FO2+ 1 274.1324 -0.82
275.1052 C19H15O2+ 3 275.1067 -5.16
275.1375 C20H19O+ 2 275.143 -20.15
276.1143 C19H16O2+ 3 276.1145 -0.63
277.0967 C22H13+ 3 277.1012 -16.31
277.1222 C19H17O2+ 3 277.1223 -0.5
278.0915 C19H12F2+ 4 278.0902 4.92
278.1083 C22H14+ 4 278.109 -2.49
278.1259 C19H18O2+ 3 278.1301 -15.18
279.1025 C15H16FO4+ 4 279.1027 -0.63
279.1368 C19H19O2+ 3 279.138 -4.26
279.1719 C20H23O+ 3 279.1743 -8.77
280.1086 C18H16O3+ 4 280.1094 -2.89
280.1362 C18[13]CH19O2+ 1 280.1419 -20.31
281.1315 C22H17+ 4 281.1325 -3.46
282.106 C15H16F2O3+ 4 282.1062 -0.63
282.1345 C21[13]CH17+ 1 282.1364 -6.66
283.111 C21H15O+ 4 283.1117 -2.67
284.1126 C20[13]CH15O+ 1 284.1156 -10.58
285.0899 C20H13O2+ 3 285.091 -3.83
285.1245 C21H17O+ 3 285.1274 -10.18
286.0997 C17H15FO3+ 3 286.1 -0.95
286.1301 C21H18O+ 2 286.1352 -17.86
287.1007 C20H15O2+ 2 287.1067 -20.88
288.1138 C20H16O2+ 3 288.1145 -2.24
289.121 C17H18FO3+ 3 289.1234 -8.47
290.0908 C20H12F2+ 4 290.0902 2.09
290.1279 C16[13]CH18FO3+ 1 290.1274 1.77
291.1116 C23H15+ 2 291.1168 -18.09
291.1363 C20H19O2+ 3 291.138 -5.65
292.1073 C20H14F2+ 4 292.1058 5.16
292.1406 C19[13]CH19O2+ 1 292.1419 -4.39
293.113 C20H15F2+ 4 293.1136 -2.19
293.1349 C17H19F2O2+ 5 293.1348 0.55
294.1266 C16H19FO4+ 4 294.1262 1.5
295.1342 C16H20FO4+ 4 295.134 0.51
296.1353 C20H18F2+ 3 296.1371 -5.97
297.1276 C22H17O+ 4 297.1274 0.79
298.1335 C22H18O+ 3 298.1352 -5.78
299.1438 C19H20FO2+ 4 299.1442 -1.21
301.1219 C21H17O2+ 3 301.1223 -1.23
301.1508 C12H23F2O6+ 3 301.1457 16.74
302.1286 C21H18O2+ 3 302.1301 -4.9
304.1109 C17H17FO4+ 4 304.1105 1.22
307.1284 C21H17F2+ 4 307.1293 -2.95
309.1302 C17H19F2O3+ 4 309.1297 1.68
309.1492 C17H22FO4+ 4 309.1497 -1.65
319.1322 C21H19O3+ 4 319.1329 -2.01
320.1383 C22H18F2+ 4 320.1371 3.74
329.155 C20H22FO3+ 3 329.1547 0.67
337.1481 C15H23F2O6+ 4 337.1457 6.92
PK$NUM_PEAK: 329
PK$PEAK: m/z int. rel.int.
115.0536 4032 86
116.0596 700 15
117.0686 1640 35
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//
