ACCESSION: MSBNK-Athens_Univ-AU281205
RECORD_TITLE: Flunisolide; 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 2812
CH$NAME: Flunisolide
CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: CAS
3385-03-3
CH$LINK: CHEBI
5106
CH$LINK: KEGG
C07005
CH$LINK: PUBCHEM
CID:82153
CH$LINK: INCHIKEY
XSFJVAJPIHIPKU-XWCQMRHXSA-N
CH$LINK: CHEMSPIDER
74144
CH$LINK: COMPTOX
DTXSID1045534
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 8.985 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$FOCUSED_ION: BASE_PEAK 435.2176
MS$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: splash10-00di-0790000000-b9a6ed2cb8ec5a10044f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.038 C5H7O3+ 2 115.039 -8.42
115.0533 C9H7+ 2 115.0542 -7.87
116.0598 C9H8+ 1 116.0621 -19.54
117.069 C9H9+ 2 117.0699 -7.56
118.0731 C8[13]CH9+ 1 118.0738 -5.93
119.0474 C8H7O+ 2 119.0491 -14.76
119.0849 C9H11+ 2 119.0855 -5.38
120.0883 C8[13]CH11+ 1 120.0894 -9.7
121.0639 C8H9O+ 2 121.0648 -7.06
122.0675 C7[13]CH9O+ 1 122.0687 -9.58
123.0442 C7H7O2+ 2 123.0441 0.85
123.0796 C8H11O+ 2 123.0804 -6.82
125.0594 C7H9O2+ 2 125.0597 -2.67
127.0529 C10H7+ 2 127.0542 -10.23
128.061 C10H8+ 2 128.0621 -8.47
129.0685 C10H9+ 2 129.0699 -10.48
130.0752 C10H10+ 1 130.0777 -19.04
131.0487 C9H7O+ 2 131.0491 -3.09
131.0843 C10H11+ 2 131.0855 -9.46
132.0556 C9H8O+ 2 132.057 -10
132.0883 C9[13]CH11+ 1 132.0894 -8.32
133.0632 C9H9O+ 2 133.0648 -11.91
133.1 C10H13+ 2 133.1012 -8.94
134.0678 C8[13]CH9O+ 1 134.0687 -6.85
135.0432 C8H7O2+ 2 135.0441 -6.67
135.0794 C9H11O+ 2 135.0804 -7.47
137.0582 C8H9O2+ 2 137.0597 -10.95
137.0754 C9H10F+ 1 137.0761 -4.98
137.095 C9H13O+ 2 137.0961 -8.09
139.0542 C11H7+ 2 139.0542 -0.32
139.0739 C8H11O2+ 2 139.0754 -10.25
140.057 C10[13]CH7+ 1 140.0581 -8.24
141.0529 C7H9O3+ 2 141.0546 -12.37
141.0689 C11H9+ 2 141.0699 -6.66
142.0763 C11H10+ 2 142.0777 -9.77
143.0843 C11H11+ 2 143.0855 -8.71
144.0555 C10H8O+ 2 144.057 -10.45
144.0877 C10[13]CH11+ 1 144.0894 -12.13
145.0634 C10H9O+ 2 145.0648 -9.49
145.1002 C11H13+ 2 145.1012 -6.62
146.0687 C9[13]CH9O+ 1 146.0687 -0.28
146.1032 C10[13]CH13+ 1 146.1051 -13.19
147.079 C10H11O+ 2 147.0804 -9.6
148.083 C9[13]CH11O+ 1 148.0843 -8.99
149.0582 C9H9O2+ 2 149.0597 -10.16
149.0747 C10H10F+ 1 149.0761 -9.74
149.095 C10H13O+ 2 149.0961 -7.37
151.0746 C9H11O2+ 2 151.0754 -5.33
152.0609 C12H8+ 2 152.0621 -7.77
153.0686 C12H9+ 2 153.0699 -8.06
154.0757 C12H10+ 2 154.0777 -13.17
155.0839 C12H11+ 2 155.0855 -10.55
156.0565 C11H8O+ 2 156.057 -2.94
156.0893 C11[13]CH11+ 1 156.0894 -0.54
157.0639 C11H9O+ 2 157.0648 -5.77
157.0998 C12H13+ 2 157.1012 -8.66
158.0713 C11H10O+ 2 158.0726 -8.26
158.1034 C11[13]CH13+ 1 158.1051 -10.45
159.0788 C11H11O+ 2 159.0804 -10.38
160.0835 C10[13]CH11O+ 1 160.0843 -5.47
161.0584 C10H9O2+ 2 161.0597 -7.94
161.0742 C11H10F+ 1 161.0761 -12.1
161.0943 C11H13O+ 2 161.0961 -10.82
162.0639 C10H10O2+ 1 162.0675 -22.56
162.0985 C10[13]CH13O+ 1 162.1 -9
163.0529 C13H7+ 2 163.0542 -8.42
163.0733 C10H11O2+ 2 163.0754 -12.77
163.1104 C11H15O+ 2 163.1117 -7.97
165.069 C13H9+ 2 165.0699 -5.44
166.0751 C13H10+ 2 166.0777 -15.97
167.0843 C13H11+ 2 167.0855 -7.3
168.0556 C12H8O+ 2 168.057 -7.98
168.0899 C13H12+ 1 168.0934 -20.43
169.063 C12H9O+ 2 169.0648 -10.86
169.1003 C13H13+ 2 169.1012 -4.97
170.0704 C12H10O+ 2 170.0726 -12.89
170.1044 C12[13]CH13+ 1 170.1051 -4.21
171.0794 C12H11O+ 2 171.0804 -6.25
172.0833 C11[13]CH11O+ 1 172.0843 -6.34
173.0606 C8H10FO3+ 2 173.0608 -1.25
173.0948 C12H13O+ 2 173.0961 -7.53
174.0994 C11[13]CH13O+ 1 174.1 -3.33
175.075 C11H11O2+ 2 175.0754 -2.14
175.0943 C8H15O4+ 3 175.0965 -12.35
175.1103 C12H15O+ 2 175.1117 -8.43
176.0604 C14H8+ 2 176.0621 -9.39
177.0688 C14H9+ 2 177.0699 -5.96
177.0895 C11H13O2+ 2 177.091 -8.54
178.0758 C14H10+ 2 178.0777 -10.61
179.0841 C14H11+ 2 179.0855 -8.07
180.0914 C14H12+ 2 180.0934 -10.9
181.0636 C13H9O+ 2 181.0648 -6.41
181.0998 C14H13+ 2 181.1012 -7.78
182.0713 C13H10O+ 2 182.0726 -7.18
182.1048 C13[13]CH13+ 1 182.1051 -1.8
183.0788 C13H11O+ 2 183.0804 -8.98
183.1148 C14H15+ 2 183.1168 -11.33
184.086 C13H12O+ 2 184.0883 -12.32
185.0587 C12H9O2+ 2 185.0597 -5.27
185.0951 C13H13O+ 2 185.0961 -5.2
186.0989 C12[13]CH13O+ 1 186.1 -5.68
187.0745 C12H11O2+ 2 187.0754 -4.57
187.1083 C13H15O+ 2 187.1117 -18.3
189.0696 C15H9+ 2 189.0699 -1.57
189.0888 C12H13O2+ 2 189.091 -11.82
190.0762 C15H10+ 2 190.0777 -8.1
191.0847 C15H11+ 2 191.0855 -4.15
192.0915 C15H12+ 2 192.0934 -9.63
193.0998 C15H13+ 2 193.1012 -7.14
194.072 C14H10O+ 2 194.0726 -3.14
194.1061 C15H14+ 2 194.109 -15.19
195.0796 C14H11O+ 2 195.0804 -4.48
195.116 C15H15+ 2 195.1168 -4.2
196.0869 C14H12O+ 2 196.0883 -7.11
196.1202 C14[13]CH15+ 1 196.1207 -2.84
197.0947 C14H13O+ 2 197.0961 -7.02
197.1301 C15H17+ 2 197.1325 -11.88
198.0657 C13H10O2+ 2 198.0675 -9.33
198.1002 C14H14O+ 2 198.1039 -18.93
198.1364 C14[13]CH17+ 1 198.1364 0.02
199.0739 C13H11O2+ 2 199.0754 -7.42
199.1101 C14H15O+ 2 199.1117 -8.22
200.1144 C13[13]CH15O+ 1 200.1156 -6.44
201.0892 C13H13O2+ 2 201.091 -8.74
202.0773 C16H10+ 2 202.0777 -1.91
203.0841 C16H11+ 2 203.0855 -7.1
204.0913 C16H12+ 2 204.0934 -10.12
205.0654 C15H9O+ 2 205.0648 2.78
205.0999 C16H13+ 2 205.1012 -6.47
206.0716 C15H10O+ 2 206.0726 -4.95
206.1066 C16H14+ 2 206.109 -11.82
207.0799 C15H11O+ 2 207.0804 -2.68
207.1154 C16H15+ 2 207.1168 -6.89
208.0871 C15H12O+ 2 208.0883 -5.79
208.1206 C15[13]CH15+ 1 208.1207 -0.61
209.0944 C15H13O+ 2 209.0961 -8.33
210.1013 C15H14O+ 2 210.1039 -12.64
211.0739 C14H11O2+ 2 211.0754 -6.97
211.1097 C15H15O+ 2 211.1117 -9.64
212.0802 C14H12O2+ 2 212.0832 -13.85
212.1151 C14[13]CH15O+ 1 212.1156 -2.7
213.0894 C14H13O2+ 2 213.091 -7.46
213.1263 C15H17O+ 2 213.1274 -5.07
214.0765 C17H10+ 2 214.0777 -5.65
214.1303 C14[13]CH17O+ 1 214.1313 -4.88
215.0849 C17H11+ 2 215.0855 -2.79
216.0917 C17H12+ 2 216.0934 -7.84
217.1 C17H13+ 2 217.1012 -5.53
218.0712 C16H10O+ 2 218.0726 -6.4
218.1079 C17H14+ 2 218.109 -5.13
219.0796 C16H11O+ 2 219.0804 -3.64
219.1158 C17H15+ 2 219.1168 -4.82
220.0872 C16H12O+ 2 220.0883 -4.8
220.1222 C17H16+ 2 220.1247 -11.01
221.095 C16H13O+ 2 221.0961 -4.82
221.1302 C17H17+ 2 221.1325 -10.14
222.102 C16H14O+ 2 222.1039 -8.56
223.1107 C16H15O+ 2 223.1117 -4.69
224.081 C15H12O2+ 2 224.0832 -9.74
224.1173 C16H16O+ 2 224.1196 -10.15
225.0897 C15H13O2+ 2 225.091 -5.71
225.1256 C16H17O+ 2 225.1274 -8.1
226.0773 C18H10+ 2 226.0777 -1.68
226.095 C15H14O2+ 2 226.0988 -16.81
226.1295 C15[13]CH17O+ 1 226.1313 -7.95
227.0842 C18H11+ 2 227.0855 -5.92
227.1434 C16H19O+ 3 227.143 1.69
228.0917 C18H12+ 2 228.0934 -7.06
229.1007 C18H13+ 2 229.1012 -2.21
230.108 C18H14+ 2 230.109 -4.42
231.0798 C17H11O+ 2 231.0804 -2.84
231.1158 C18H15+ 2 231.1168 -4.63
232.0863 C17H12O+ 2 232.0883 -8.56
232.1229 C18H16+ 2 232.1247 -7.43
233.0951 C17H13O+ 2 233.0961 -4.29
233.1312 C18H17+ 2 233.1325 -5.28
234.1027 C17H14O+ 2 234.1039 -5.08
234.1366 C17[13]CH17+ 1 234.1364 0.74
235.1105 C17H15O+ 2 235.1117 -5.45
235.1475 C18H19+ 2 235.1481 -2.68
236.0802 C16H12O2+ 2 236.0832 -12.76
236.1163 C17H16O+ 2 236.1196 -13.93
236.1501 C17[13]CH19+ 1 236.152 -8.36
237.0899 C16H13O2+ 2 237.091 -4.68
237.1261 C17H17O+ 2 237.1274 -5.63
238.0958 C16H14O2+ 2 238.0988 -12.69
238.1313 C16[13]CH17O+ 1 238.1313 0.08
239.1056 C16H15O2+ 2 239.1067 -4.51
239.1426 C17H19O+ 2 239.143 -1.69
240.0926 C19H12+ 2 240.0934 -3.19
240.1446 C16[13]CH19O+ 1 240.1469 -9.93
241.1009 C19H13+ 2 241.1012 -1.14
242.108 C19H14+ 2 242.109 -4.07
243.0853 C11H15O6+ 3 243.0863 -4.28
243.1151 C19H15+ 2 243.1168 -6.91
244.0876 C18H12O+ 2 244.0883 -2.84
244.1237 C19H16+ 2 244.1247 -4.03
245.095 C18H13O+ 2 245.0961 -4.28
245.1317 C19H17+ 2 245.1325 -2.99
246.1024 C18H14O+ 2 246.1039 -6.24
246.1356 C18[13]CH17+ 1 246.1364 -3.11
247.0734 C17H11O2+ 2 247.0754 -8.05
247.1103 C18H15O+ 2 247.1117 -5.83
247.1477 C19H19+ 2 247.1481 -1.89
248.0804 C17H12O2+ 2 248.0832 -11.13
248.118 C18H16O+ 2 248.1196 -6.51
249.0905 C17H13O2+ 2 249.091 -1.9
249.1253 C18H17O+ 2 249.1274 -8.56
250.0973 C17H14O2+ 2 250.0988 -5.94
250.1331 C18H18O+ 2 250.1352 -8.35
251.1053 C17H15O2+ 2 251.1067 -5.22
251.1416 C18H19O+ 2 251.143 -5.76
252.1128 C17H16O2+ 2 252.1145 -6.73
252.1483 C17[13]CH19O+ 1 252.1469 5.46
253.0985 C20H13+ 2 253.1012 -10.7
253.1226 C17H17O2+ 2 253.1223 1.16
253.156 C18H21O+ 2 253.1587 -10.57
254.1074 C20H14+ 2 254.109 -6.3
254.1263 C17H18O2+ 2 254.1301 -14.96
255.0809 C19H11O+ 3 255.0804 1.76
255.1177 C17H16FO+ 4 255.118 -1
256.0852 C18[13]CH11O+ 1 256.0843 3.52
256.1258 C16[13]CH16FO+ 1 256.1219 15.28
257.093 C19H13O+ 2 257.0961 -11.94
257.1057 C12H17O6+ 1 257.102 14.71
257.131 C20H17+ 2 257.1325 -5.83
258.102 C19H14O+ 2 258.1039 -7.49
258.1366 C19[13]CH17+ 1 258.1364 0.68
259.111 C19H15O+ 2 259.1117 -2.97
260.1185 C19H16O+ 2 260.1196 -4.07
261.0909 C18H13O2+ 2 261.091 -0.54
261.1254 C19H17O+ 2 261.1274 -7.64
262.0973 C18H14O2+ 2 262.0988 -5.92
262.1333 C19H18O+ 2 262.1352 -7.45
263.1052 C18H15O2+ 2 263.1067 -5.69
263.1421 C19H19O+ 2 263.143 -3.54
264.1132 C18H16O2+ 2 264.1145 -4.84
264.146 C18[13]CH19O+ 1 264.1469 -3.4
265.0809 C17H13O3+ 2 265.0859 -18.77
265.122 C18H17O2+ 2 265.1223 -1.27
265.1577 C19H21O+ 2 265.1587 -3.56
266.0956 C14H15FO4+ 2 266.0949 2.78
266.1612 C18[13]CH21O+ 1 266.1626 -5.32
267.1173 C21H15+ 4 267.1168 1.84
267.1368 C18H19O2+ 2 267.138 -4.26
268.1235 C21H16+ 2 268.1247 -4.47
269.0951 C20H13O+ 2 269.0961 -3.78
269.1311 C21H17+ 2 269.1325 -5.08
270.103 C20H14O+ 2 270.1039 -3.35
271.1093 C20H15O+ 2 271.1117 -8.82
272.115 C20H16O+ 2 272.1196 -16.86
273.091 C19H13O2+ 2 273.091 -0.16
273.1269 C20H17O+ 3 273.1274 -1.82
274.0959 C19H14O2+ 2 274.0988 -10.84
274.1312 C20H18O+ 2 274.1352 -14.59
275.1057 C19H15O2+ 2 275.1067 -3.44
275.1423 C20H19O+ 3 275.143 -2.52
276.1128 C19H16O2+ 2 276.1145 -6.13
276.1458 C19[13]CH19O+ 1 276.1469 -4.3
277.1205 C19H17O2+ 2 277.1223 -6.46
278.1266 C19H18O2+ 2 278.1301 -12.87
279.1021 C18H15O3+ 2 279.1016 1.86
279.1376 C19H19O2+ 2 279.138 -1.28
280.1139 C15H17FO4+ 2 280.1105 12.02
280.1448 C19H20O2+ 2 280.1458 -3.5
281.1519 C19H21O2+ 2 281.1536 -6.1
282.1404 C12H23FO6+ 4 282.1473 -24.62
282.1542 C18[13]CH21O2+ 1 282.1575 -11.72
283.149 C19H20FO+ 4 283.1493 -0.78
285.1268 C21H17O+ 3 285.1274 -2.05
286.1302 C20[13]CH17O+ 1 286.1313 -3.93
287.1072 C17H16FO3+ 2 287.1078 -1.96
288.1141 C20H16O2+ 2 288.1145 -1.45
289.1186 C19[13]CH16O2+ 1 289.1184 0.73
290.1288 C20H18O2+ 2 290.1301 -4.72
291.1337 C20H19O2+ 2 291.138 -14.75
292.1414 C20H20O2+ 2 292.1458 -15.13
293.1534 C20H21O2+ 2 293.1536 -0.81
303.1351 C21H19O2+ 2 303.138 -9.26
307.1324 C20H19O3+ 2 307.1329 -1.48
321.1444 C21H21O3+ 2 321.1485 -12.97
PK$NUM_PEAK: 281
PK$PEAK: m/z int. rel.int.
115.038 704 9
115.0533 4632 63
116.0598 1096 15
117.069 4012 55
118.0731 636 8
119.0474 384 5
119.0849 3832 52
120.0883 536 7
121.0639 38716 532
122.0675 3316 45
123.0442 696 9
123.0796 1540 21
125.0594 532 7
127.0529 1140 15
128.061 9172 126
129.0685 5844 80
130.0752 1304 17
131.0487 1640 22
131.0843 6388 87
132.0556 2760 37
132.0883 820 11
133.0632 4784 65
133.1 1400 19
134.0678 556 7
135.0432 1164 16
135.0794 7688 105
137.0582 2468 33
137.0754 1636 22
137.095 528 7
139.0542 6180 84
139.0739 1068 14
140.057 424 5
141.0529 692 9
141.0689 6168 84
142.0763 3208 44
143.0843 7872 108
144.0555 3068 42
144.0877 1372 18
145.0634 23776 326
145.1002 3632 49
146.0687 3944 54
146.1032 584 8
147.079 29016 399
148.083 3124 42
149.0582 884 12
149.0747 832 11
149.095 1276 17
151.0746 1292 17
152.0609 2292 31
153.0686 4104 56
154.0757 1492 20
155.0839 6008 82
156.0565 576 7
156.0893 1200 16
157.0639 3740 51
157.0998 3096 42
158.0713 7340 100
158.1034 440 6
159.0788 20980 288
160.0835 2496 34
161.0584 2284 31
161.0742 512 7
161.0943 5940 81
162.0639 456 6
162.0985 784 10
163.0529 600 8
163.0733 2616 35
163.1104 440 6
165.069 18036 248
166.0751 5100 70
167.0843 7816 107
168.0556 1296 17
168.0899 2448 33
169.063 5396 74
169.1003 3736 51
170.0704 4428 60
170.1044 828 11
171.0794 72644 999
172.0833 11004 151
173.0606 612 8
173.0948 9596 131
174.0994 1360 18
175.075 1288 17
175.0943 384 5
175.1103 1236 16
176.0604 1084 14
177.0688 1156 15
177.0895 840 11
178.0758 4900 67
179.0841 13412 184
180.0914 7504 103
181.0636 7268 99
181.0998 8736 120
182.0713 6992 96
182.1048 1800 24
183.0788 9080 124
183.1148 2196 30
184.086 3152 43
185.0587 844 11
185.0951 12708 174
186.0989 1800 24
187.0745 1844 25
187.1083 912 12
189.0696 4824 66
189.0888 792 10
190.0762 8388 115
191.0847 13476 185
192.0915 10340 142
193.0998 10464 143
194.072 6024 82
194.1061 3272 44
195.0796 18588 255
195.116 9404 129
196.0869 16024 220
196.1202 1740 23
197.0947 25580 351
197.1301 2508 34
198.0657 428 5
198.1002 6676 91
198.1364 452 6
199.0739 1108 15
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//
