ACCESSION: MSBNK-Athens_Univ-AU281204
RECORD_TITLE: Flunisolide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.991 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$FOCUSED_ION: BASE_PEAK 435.2171
MS$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-0590000000-2c1d5b8c9b072db22914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0389 C5H7O3+ 2 115.039 -0.97
115.0537 C9H7+ 2 115.0542 -4.76
116.0592 C9H8+ 1 116.0621 -24.35
117.0692 C9H9+ 2 117.0699 -5.86
119.0842 C9H11+ 2 119.0855 -11.45
121.0638 C8H9O+ 2 121.0648 -8.34
122.0675 C7[13]CH9O+ 1 122.0687 -9.86
123.043 C7H7O2+ 2 123.0441 -8.43
123.0802 C8H11O+ 2 123.0804 -2.36
125.0584 C7H9O2+ 2 125.0597 -10.05
127.0381 C6H7O3+ 2 127.039 -6.81
127.0513 C10H7+ 1 127.0542 -23.34
128.0613 C10H8+ 2 128.0621 -5.67
129.0687 C10H9+ 2 129.0699 -9.47
130.0752 C10H10+ 1 130.0777 -19.31
131.0477 C9H7O+ 2 131.0491 -10.81
131.0843 C10H11+ 2 131.0855 -9.24
132.0565 C9H8O+ 2 132.057 -3.5
132.088 C9[13]CH11+ 1 132.0894 -10.79
133.0639 C9H9O+ 2 133.0648 -6.81
133.1003 C10H13+ 2 133.1012 -6.35
134.0679 C8[13]CH9O+ 1 134.0687 -5.94
135.044 C8H7O2+ 2 135.0441 -0.37
135.0792 C9H11O+ 2 135.0804 -9.4
136.0831 C8[13]CH11O+ 1 136.0843 -8.89
137.0582 C8H9O2+ 2 137.0597 -11.31
137.0744 C9H10F+ 1 137.0761 -12.53
137.0939 C9H13O+ 2 137.0961 -16.06
139.0541 C11H7+ 2 139.0542 -0.94
139.0737 C8H11O2+ 2 139.0754 -11.73
141.0533 C7H9O3+ 2 141.0546 -9.51
141.0684 C11H9+ 2 141.0699 -10.54
142.0756 C11H10+ 2 142.0777 -14.47
143.0843 C11H11+ 2 143.0855 -8.7
144.0567 C10H8O+ 2 144.057 -1.51
144.089 C10[13]CH11+ 1 144.0894 -2.84
145.0636 C10H9O+ 2 145.0648 -8.34
145.1001 C11H13+ 2 145.1012 -7.69
146.0674 C9[13]CH9O+ 1 146.0687 -8.66
147.0789 C10H11O+ 2 147.0804 -10.34
148.0828 C9[13]CH11O+ 1 148.0843 -10.54
149.0596 C9H9O2+ 2 149.0597 -0.38
149.0754 C10H10F+ 1 149.0761 -4.94
149.0939 C10H13O+ 2 149.0961 -14.47
151.0739 C9H11O2+ 2 151.0754 -9.54
152.0599 C12H8+ 2 152.0621 -13.99
153.0543 C8H9O3+ 2 153.0546 -2.41
153.0685 C12H9+ 2 153.0699 -8.99
154.074 C12H10+ 1 154.0777 -24.23
155.0694 C8H11O3+ 2 155.0703 -5.71
155.084 C12H11+ 2 155.0855 -9.83
156.0895 C11[13]CH11+ 1 156.0894 0.45
157.0634 C11H9O+ 2 157.0648 -8.69
157.0995 C12H13+ 2 157.1012 -10.7
158.0708 C11H10O+ 2 158.0726 -11.67
158.1014 C11[13]CH13+ 1 158.1051 -23.47
159.0787 C11H11O+ 2 159.0804 -10.95
160.0827 C10[13]CH11O+ 1 160.0843 -10.14
161.0589 C10H9O2+ 2 161.0597 -5.16
161.0948 C11H13O+ 2 161.0961 -7.86
162.0637 C10H10O2+ 1 162.0675 -23.58
162.0984 C10[13]CH13O+ 1 162.1 -9.75
163.0528 C13H7+ 2 163.0542 -8.77
163.0737 C10H11O2+ 2 163.0754 -10.22
163.1104 C11H15O+ 2 163.1117 -7.93
164.0775 C9[13]CH11O2+ 1 164.0793 -10.56
165.069 C10H10FO+ 2 165.071 -12.17
165.0886 C10H13O2+ 2 165.091 -14.32
166.0747 C9[13]CH10FO+ 1 166.0749 -1.48
167.0835 C10H12FO+ 2 167.0867 -19.18
168.0563 C12H8O+ 2 168.057 -3.86
168.0918 C9[13]CH12FO+ 1 168.0906 7.09
169.0633 C12H9O+ 2 169.0648 -8.77
169.0997 C13H13+ 2 169.1012 -8.72
170.0702 C12H10O+ 2 170.0726 -13.96
171.079 C12H11O+ 2 171.0804 -8.22
172.0827 C11[13]CH11O+ 1 172.0843 -9.46
173.0584 C11H9O2+ 2 173.0597 -7.5
173.0945 C12H13O+ 2 173.0961 -9.32
174.0975 C11[13]CH13O+ 1 174.1 -14.24
175.0736 C11H11O2+ 2 175.0754 -9.84
175.1101 C12H15O+ 2 175.1117 -9.31
176.064 C11H9FO+ 3 176.0632 4.84
177.0698 C14H9+ 2 177.0699 -0.64
177.0895 C11H13O2+ 2 177.091 -8.25
178.0765 C14H10+ 2 178.0777 -6.85
179.0838 C14H11+ 2 179.0855 -9.42
180.0915 C14H12+ 2 180.0934 -10.43
181.063 C13H9O+ 2 181.0648 -9.68
181.1 C14H13+ 2 181.1012 -6.24
182.0708 C13H10O+ 2 182.0726 -9.83
182.104 C13[13]CH13+ 1 182.1051 -5.9
183.0787 C13H11O+ 2 183.0804 -9.26
183.1163 C14H15+ 2 183.1168 -3.01
184.0839 C13H12O+ 1 184.0883 -23.81
185.0573 C12H9O2+ 2 185.0597 -12.96
185.0947 C13H13O+ 2 185.0961 -7.61
186.098 C12[13]CH13O+ 1 186.1 -10.63
187.0734 C12H11O2+ 2 187.0754 -10.61
187.1116 C13H15O+ 2 187.1117 -0.75
189.0691 C15H9+ 2 189.0699 -3.89
189.0887 C12H13O2+ 2 189.091 -12.33
190.0766 C15H10+ 2 190.0777 -6.01
191.0848 C15H11+ 2 191.0855 -3.57
191.1043 C12H15O2+ 2 191.1067 -12.57
192.0905 C15H12+ 2 192.0934 -15.1
193.0844 C11H13O3+ 2 193.0859 -7.78
193.0998 C15H13+ 2 193.1012 -7.14
194.0719 C14H10O+ 2 194.0726 -3.81
194.1062 C15H14+ 2 194.109 -14.65
195.0788 C14H11O+ 2 195.0804 -8.59
195.1149 C15H15+ 2 195.1168 -9.84
196.0862 C14H12O+ 2 196.0883 -10.47
196.1196 C14[13]CH15+ 1 196.1207 -5.61
197.0945 C14H13O+ 2 197.0961 -8.09
197.1298 C15H17+ 2 197.1325 -13.35
198.0651 C13H10O2+ 2 198.0675 -12.34
198.0993 C13[13]CH13O+ 1 198.1 -3.38
198.1351 C14[13]CH17+ 1 198.1364 -6.3
199.0741 C13H11O2+ 2 199.0754 -6.11
199.1095 C14H15O+ 2 199.1117 -11.08
200.0799 C13H12O2+ 2 200.0832 -16.59
200.1146 C13[13]CH15O+ 1 200.1156 -5.38
201.0899 C13H13O2+ 2 201.091 -5.55
201.1238 C14H17O+ 2 201.1274 -17.73
202.0769 C16H10+ 2 202.0777 -4.2
202.0881 C6H15FO6+ 2 202.0847 16.9
203.0839 C16H11+ 2 203.0855 -7.82
203.1048 C13H15O2+ 2 203.1067 -9.27
204.0919 C16H12+ 2 204.0934 -7.21
205.0999 C16H13+ 2 205.1012 -6.35
206.0732 C15H10O+ 2 206.0726 2.63
206.1057 C15[13]CH13+ 1 206.1051 3.23
207.0796 C15H11O+ 2 207.0804 -4.08
207.1153 C16H15+ 2 207.1168 -7.52
208.0868 C15H12O+ 2 208.0883 -7.24
208.1189 C15[13]CH15+ 1 208.1207 -8.75
209.0943 C15H13O+ 2 209.0961 -8.78
209.1307 C16H17+ 2 209.1325 -8.7
210.1013 C15H14O+ 2 210.1039 -12.46
211.0741 C14H11O2+ 2 211.0754 -6.14
211.11 C15H15O+ 2 211.1117 -8.33
212.0819 C14H12O2+ 2 212.0832 -6.03
212.1155 C14[13]CH15O+ 1 212.1156 -0.9
213.0887 C14H13O2+ 2 213.091 -11.04
213.1264 C15H17O+ 2 213.1274 -4.66
214.0932 C13[13]CH13O2+ 1 214.0949 -8.04
214.1303 C14[13]CH17O+ 1 214.1313 -4.64
215.0846 C17H11+ 2 215.0855 -4.48
215.1413 C15H19O+ 2 215.143 -8.14
216.0914 C17H12+ 2 216.0934 -9.05
217.1004 C17H13+ 2 217.1012 -3.81
218.0711 C16H10O+ 2 218.0726 -7.06
218.1069 C17H14+ 2 218.109 -9.69
219.0798 C16H11O+ 2 219.0804 -3.09
219.1152 C17H15+ 2 219.1168 -7.59
220.0877 C16H12O+ 2 220.0883 -2.76
220.1217 C17H16+ 2 220.1247 -13.34
221.0946 C16H13O+ 2 221.0961 -6.8
221.131 C17H17+ 2 221.1325 -6.75
222.1013 C16H14O+ 2 222.1039 -11.9
222.1365 C16[13]CH17+ 1 222.1364 0.76
223.1105 C16H15O+ 2 223.1117 -5.67
224.1169 C16H16O+ 2 224.1196 -11.87
225.09 C15H13O2+ 2 225.091 -4.25
225.1257 C16H17O+ 2 225.1274 -7.55
226.0939 C15H14O2+ 1 226.0988 -21.88
226.1296 C15[13]CH17O+ 1 226.1313 -7.51
227.0851 C18H11+ 2 227.0855 -1.91
227.1028 C15H15O2+ 2 227.1067 -16.97
227.1412 C16H19O+ 2 227.143 -8.01
228.0925 C18H12+ 2 228.0934 -3.82
228.1104 C15H16O2+ 2 228.1145 -17.91
228.145 C15[13]CH19O+ 1 228.1469 -8.74
229.1003 C18H13+ 2 229.1012 -3.81
230.1074 C18H14+ 2 230.109 -6.8
231.0793 C17H11O+ 2 231.0804 -5.14
231.1158 C18H15+ 2 231.1168 -4.48
232.0867 C17H12O+ 2 232.0883 -6.96
232.1225 C18H16+ 2 232.1247 -9.19
233.094 C17H13O+ 2 233.0961 -9.1
233.1314 C18H17+ 2 233.1325 -4.42
234.1021 C17H14O+ 2 234.1039 -7.8
234.1356 C17[13]CH17+ 1 234.1364 -3.17
235.1106 C17H15O+ 2 235.1117 -4.65
235.1463 C18H19+ 2 235.1481 -7.69
236.0791 C16H12O2+ 2 236.0832 -17.18
236.1153 C16[13]CH15O+ 1 236.1156 -1.38
236.1512 C17[13]CH19+ 1 236.152 -3.67
237.0895 C16H13O2+ 2 237.091 -6.42
237.126 C17H17O+ 2 237.1274 -6.05
238.0961 C16H14O2+ 2 238.0988 -11.64
238.1292 C16[13]CH17O+ 1 238.1313 -8.92
239.1048 C16H15O2+ 2 239.1067 -7.68
239.1414 C17H19O+ 2 239.143 -7.01
240.0924 C19H12+ 2 240.0934 -3.91
240.1085 C16H16O2+ 1 240.1145 -24.86
240.1449 C16[13]CH19O+ 1 240.1469 -8.68
241.083 C15H13O3+ 2 241.0859 -11.95
241.101 C19H13+ 2 241.1012 -0.86
241.12 C16H17O2+ 2 241.1223 -9.64
241.1578 C17H21O+ 2 241.1587 -3.59
242.1078 C19H14+ 2 242.109 -4.92
243.116 C19H15+ 2 243.1168 -3.28
244.0873 C18H12O+ 2 244.0883 -3.84
244.1236 C19H16+ 2 244.1247 -4.2
245.0945 C18H13O+ 2 245.0961 -6.39
245.1317 C19H17+ 2 245.1325 -3
246.1027 C18H14O+ 2 246.1039 -5.13
246.1362 C18[13]CH17+ 1 246.1364 -0.8
247.1098 C18H15O+ 2 247.1117 -7.68
247.1473 C19H19+ 2 247.1481 -3.54
248.1174 C18H16O+ 2 248.1196 -8.72
248.1494 C18[13]CH19+ 1 248.152 -10.59
249.0887 C17H13O2+ 2 249.091 -9.36
249.1254 C18H17O+ 2 249.1274 -8.11
250.0975 C17H14O2+ 2 250.0988 -5.47
250.1314 C18H18O+ 2 250.1352 -15.13
251.1055 C17H15O2+ 2 251.1067 -4.64
251.1414 C18H19O+ 2 251.143 -6.44
252.1122 C17H16O2+ 2 252.1145 -9.18
252.1471 C17[13]CH19O+ 1 252.1469 0.8
253.1197 C17H17O2+ 2 253.1223 -10.35
253.1564 C18H21O+ 2 253.1587 -9.02
254.1226 C16[13]CH17O2+ 1 254.1262 -14.32
254.1583 C17[13]CH21O+ 1 254.1626 -16.8
255.0786 C19H11O+ 2 255.0804 -7.23
255.1156 C17H16FO+ 2 255.118 -9.43
255.1354 C17H19O2+ 2 255.138 -9.83
256.0829 C19H12O+ 1 256.0883 -20.82
256.1254 C16[13]CH16FO+ 1 256.1219 13.58
256.1347 C10H21FO6+ 2 256.1317 11.75
257.0988 C16H14FO2+ 3 257.0972 5.91
257.1323 C20H17+ 3 257.1325 -0.75
258.1029 C19H14O+ 2 258.1039 -3.89
258.1352 C19[13]CH17+ 1 258.1364 -4.56
259.1096 C19H15O+ 2 259.1117 -8.18
260.1182 C19H16O+ 2 260.1196 -5.34
261.0897 C18H13O2+ 2 261.091 -4.85
261.1258 C19H17O+ 2 261.1274 -6.21
262.097 C18H14O2+ 2 262.0988 -7.13
262.1324 C19H18O+ 2 262.1352 -10.64
263.1059 C18H15O2+ 2 263.1067 -2.73
263.1416 C19H19O+ 2 263.143 -5.49
264.1128 C18H16O2+ 2 264.1145 -6.48
264.1453 C18[13]CH19O+ 1 264.1469 -6.12
265.0837 C17H13O3+ 2 265.0859 -8.21
265.1211 C18H17O2+ 2 265.1223 -4.53
265.1572 C19H21O+ 2 265.1587 -5.71
266.1253 C17[13]CH17O2+ 1 266.1262 -3.25
266.1615 C18[13]CH21O+ 1 266.1626 -3.98
267.1153 C21H15+ 2 267.1168 -5.61
267.1363 C18H19O2+ 2 267.138 -6.29
268.1225 C21H16+ 2 268.1247 -8.19
268.14 C18H20O2+ 1 268.1458 -21.4
269.1266 C21H17+ 1 269.1325 -21.88
269.1526 C18H21O2+ 2 269.1536 -3.91
270.1031 C20H14O+ 3 270.1039 -3.16
271.1084 C20H15O+ 2 271.1117 -12.35
272.1171 C20H16O+ 2 272.1196 -9.09
273.091 C19H13O2+ 2 273.091 0.01
273.1266 C20H17O+ 3 273.1274 -2.92
274.0969 C19H14O2+ 2 274.0988 -6.91
274.1313 C20H18O+ 2 274.1352 -14.25
275.1053 C19H15O2+ 2 275.1067 -4.93
275.1419 C20H19O+ 2 275.143 -4.13
276.1127 C19H16O2+ 2 276.1145 -6.46
276.1459 C19[13]CH19O+ 1 276.1469 -3.93
277.1202 C19H17O2+ 2 277.1223 -7.53
277.1543 C20H21O+ 2 277.1587 -15.69
278.1287 C19H18O2+ 2 278.1301 -4.98
279.1012 C18H15O3+ 2 279.1016 -1.15
279.1365 C19H19O2+ 2 279.138 -5.18
279.1729 C20H23O+ 2 279.1743 -5.21
280.1104 C15H17FO4+ 2 280.1105 -0.55
280.1438 C19H20O2+ 2 280.1458 -7.14
281.1511 C19H21O2+ 2 281.1536 -8.74
282.1538 C18[13]CH21O2+ 1 282.1575 -13.18
283.1488 C22H19+ 4 283.1481 2.37
284.151 C21[13]CH19+ 1 284.152 -3.66
285.126 C21H17O+ 2 285.1274 -4.91
286.1292 C20[13]CH17O+ 1 286.1313 -7.22
287.1049 C20H15O2+ 2 287.1067 -6.24
288.1133 C20H16O2+ 2 288.1145 -4.1
289.1176 C19[13]CH16O2+ 1 289.1184 -2.75
290.1289 C20H18O2+ 2 290.1301 -4.08
291.1009 C19H15O3+ 2 291.1016 -2.44
291.1365 C20H19O2+ 2 291.138 -5.15
292.1087 C19H16O3+ 2 292.1094 -2.53
292.1422 C20H20O2+ 2 292.1458 -12.32
293.1152 C19H17O3+ 2 293.1172 -6.84
293.153 C20H21O2+ 2 293.1536 -1.92
294.1221 C19H18O3+ 2 294.125 -10.13
294.1569 C19[13]CH21O2+ 1 294.1575 -1.99
295.1344 C16H20FO4+ 2 295.134 1.18
296.1439 C16H21FO4+ 2 296.1418 7.11
297.1131 C15H18FO5+ 3 297.1133 -0.71
297.1454 C19H21O3+ 2 297.1485 -10.54
299.1442 C19H20FO2+ 3 299.1442 0.08
301.1604 C22H21O+ 3 301.1587 5.73
302.1606 C21[13]CH21O+ 1 302.1626 -6.51
303.1357 C21H19O2+ 2 303.138 -7.51
303.1794 C15H27O6+ 3 303.1802 -2.7
304.1389 C20[13]CH19O2+ 1 304.1419 -9.71
306.1238 C20H18O3+ 2 306.125 -4.07
309.1509 C17H22FO4+ 2 309.1497 4.05
311.1388 C23H19O+ 2 311.143 -13.76
311.1622 C20H23O3+ 2 311.1642 -6.28
312.167 C19[13]CH23O3+ 1 312.1681 -3.54
313.157 C23H21O+ 3 313.1587 -5.44
321.1484 C21H21O3+ 2 321.1485 -0.33
321.1823 C22H25O2+ 2 321.1849 -8.19
322.1503 C20[13]CH21O3+ 1 322.1524 -6.45
323.145 C21H20FO2+ 3 323.1442 2.51
339.1594 C21H23O4+ 2 339.1591 0.84
340.1617 C20[13]CH23O4+ 1 340.163 -3.66
341.1544 C21H22FO3+ 2 341.1547 -1.11
PK$NUM_PEAK: 317
PK$PEAK: m/z int. rel.int.
115.0389 1112 14
115.0537 2356 30
116.0592 412 5
117.0692 2504 32
119.0842 3344 43
121.0638 36660 482
122.0675 3516 46
123.043 580 7
123.0802 1988 26
125.0584 636 8
127.0381 524 6
127.0513 504 6
128.0613 3508 46
129.0687 3084 40
130.0752 592 7
131.0477 1060 13
131.0843 5892 77
132.0565 1816 23
132.088 792 10
133.0639 5296 69
133.1003 1184 15
134.0679 576 7
135.044 776 10
135.0792 11076 145
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//
