ACCESSION: MSBNK-Athens_Univ-AU281202
RECORD_TITLE: Flunisolide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.000 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$FOCUSED_ION: BASE_PEAK 435.2173
MS$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: splash10-00dr-0296000000-887fb5a6f2cb657494f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0391 C5H7O3+ 2 115.039 1
119.0848 C9H11+ 2 119.0855 -6.09
121.0639 C8H9O+ 2 121.0648 -7.28
122.0676 C7[13]CH9O+ 1 122.0687 -9.15
123.0795 C8H11O+ 2 123.0804 -7.27
127.0736 C7H11O2+ 2 127.0754 -14.12
131.0847 C10H11+ 2 131.0855 -6.34
133.0638 C9H9O+ 2 133.0648 -7.26
135.0792 C9H11O+ 2 135.0804 -9.17
137.0588 C8H9O2+ 2 137.0597 -6.44
139.0748 C8H11O2+ 2 139.0754 -4.07
141.0536 C7H9O3+ 2 141.0546 -7.02
141.0901 C8H13O2+ 2 141.091 -6.55
143.0846 C11H11+ 2 143.0855 -6.57
145.0629 C10H9O+ 2 145.0648 -12.8
145.0995 C11H13+ 2 145.1012 -11.31
147.0792 C10H11O+ 2 147.0804 -8.65
148.0821 C9[13]CH11O+ 1 148.0843 -14.84
149.0598 C9H9O2+ 2 149.0597 0.42
149.0938 C10H13O+ 2 149.0961 -15.7
151.0739 C9H11O2+ 2 151.0754 -9.62
155.0691 C8H11O3+ 2 155.0703 -7.77
156.0729 C7[13]CH11O3+ 1 156.0742 -8.41
157.1008 C12H13+ 2 157.1012 -2.64
159.0645 C7H11O4+ 2 159.0652 -4.62
159.079 C11H11O+ 2 159.0804 -8.81
160.0837 C10[13]CH11O+ 1 160.0843 -4.31
161.0585 C10H9O2+ 2 161.0597 -7.77
161.0948 C11H13O+ 2 161.0961 -8.06
163.0744 C10H11O2+ 2 163.0754 -6.12
164.0784 C9[13]CH11O2+ 1 164.0793 -5.16
165.0698 C13H9+ 2 165.0699 -0.52
165.0899 C10H13O2+ 2 165.091 -6.71
167.0858 C13H11+ 2 167.0855 1.53
169.0625 C12H9O+ 2 169.0648 -13.83
171.0791 C12H11O+ 2 171.0804 -8.03
172.0818 C11[13]CH11O+ 1 172.0843 -14.59
173.0945 C12H13O+ 2 173.0961 -9.12
174.0977 C11[13]CH13O+ 1 174.1 -12.98
175.0738 C11H11O2+ 2 175.0754 -8.84
177.0896 C11H13O2+ 2 177.091 -8.21
179.0826 C14H11+ 2 179.0855 -16.13
181.0849 C10H13O3+ 2 181.0859 -5.68
182.0884 C9[13]CH13O3+ 1 182.0898 -7.64
183.0789 C13H11O+ 2 183.0804 -8.34
185.0573 C12H9O2+ 2 185.0597 -13.23
185.0946 C13H13O+ 2 185.0961 -7.97
186.0982 C12[13]CH13O+ 1 186.1 -9.6
187.0736 C12H11O2+ 2 187.0754 -9.59
187.1101 C13H15O+ 2 187.1117 -8.9
189.0906 C12H13O2+ 2 189.091 -2.06
191.0852 C15H11+ 2 191.0855 -1.57
191.1051 C12H15O2+ 2 191.1067 -7.91
193.0849 C11H13O3+ 2 193.0859 -5.13
195.0796 C14H11O+ 2 195.0804 -4.5
195.1001 C11H15O3+ 2 195.1016 -7.44
195.1168 C15H15+ 2 195.1168 0.03
197.0953 C14H13O+ 2 197.0961 -3.79
198.099 C13[13]CH13O+ 1 198.1 -5.08
199.1105 C14H15O+ 2 199.1117 -6.26
201.0892 C13H13O2+ 2 201.091 -8.79
203.1065 C13H15O2+ 2 203.1067 -0.68
205.0852 C12H13O3+ 2 205.0859 -3.51
207.1171 C16H15+ 2 207.1168 1.26
208.0865 C15H12O+ 2 208.0883 -8.68
209.0956 C15H13O+ 2 209.0961 -2.35
210.1001 C14[13]CH13O+ 1 210.1 0.47
211.0749 C14H11O2+ 2 211.0754 -2.39
211.1109 C15H15O+ 2 211.1117 -3.98
212.115 C14[13]CH15O+ 1 212.1156 -2.86
213.0905 C14H13O2+ 2 213.091 -2.56
213.1263 C15H17O+ 2 213.1274 -5.07
214.1305 C14[13]CH17O+ 1 214.1313 -3.59
215.1409 C15H19O+ 2 215.143 -9.94
221.0949 C16H13O+ 2 221.0961 -5.41
221.1323 C17H17+ 2 221.1325 -0.64
222.1008 C16H14O+ 2 222.1039 -14.22
223.111 C16H15O+ 2 223.1117 -3.43
224.1162 C16H16O+ 2 224.1196 -14.82
225.1264 C16H17O+ 2 225.1274 -4.37
226.1297 C15[13]CH17O+ 1 226.1313 -6.95
227.1063 C15H15O2+ 2 227.1067 -1.38
227.1413 C16H19O+ 2 227.143 -7.58
231.1003 C14H15O3+ 2 231.1016 -5.47
231.1167 C18H15+ 2 231.1168 -0.55
233.0943 C17H13O+ 2 233.0961 -7.49
233.1327 C18H17+ 3 233.1325 1.14
235.1111 C17H15O+ 2 235.1117 -2.8
236.1141 C16[13]CH15O+ 1 236.1156 -6.52
237.09 C16H13O2+ 2 237.091 -4.15
237.1264 C17H17O+ 2 237.1274 -4.23
238.0991 C16H14O2+ 2 238.0988 1
238.1301 C16[13]CH17O+ 1 238.1313 -5.07
239.1065 C16H15O2+ 2 239.1067 -0.79
239.142 C17H19O+ 2 239.143 -4.49
240.1445 C16[13]CH19O+ 1 240.1469 -10.01
241.0842 C15H13O3+ 2 241.0859 -7.15
241.1209 C16H17O2+ 2 241.1223 -5.74
241.1563 C17H21O+ 2 241.1587 -9.89
243.1176 C16H16FO+ 3 243.118 -1.65
243.1367 C16H19O2+ 2 243.138 -5.2
244.1233 C19H16+ 2 244.1247 -5.56
245.0946 C18H13O+ 2 245.0961 -6.03
245.1311 C19H17+ 2 245.1325 -5.57
246.1019 C18H14O+ 2 246.1039 -8.32
247.1106 C18H15O+ 2 247.1117 -4.73
247.1493 C16H20FO+ 4 247.1493 0.23
248.1171 C18H16O+ 2 248.1196 -9.9
249.1266 C18H17O+ 2 249.1274 -3.09
250.1308 C17[13]CH17O+ 1 250.1313 -1.91
251.1056 C17H15O2+ 2 251.1067 -4.1
251.1426 C18H19O+ 2 251.143 -1.91
252.1094 C16[13]CH15O2+ 1 252.1106 -4.6
252.1459 C17[13]CH19O+ 1 252.1469 -3.97
253.121 C17H17O2+ 2 253.1223 -5.13
253.1576 C18H21O+ 2 253.1587 -4.16
254.1617 C17[13]CH21O+ 1 254.1626 -3.59
257.132 C20H17+ 3 257.1325 -1.84
259.1114 C19H15O+ 3 259.1117 -1.13
260.1173 C19H16O+ 2 260.1196 -8.71
261.1262 C19H17O+ 2 261.1274 -4.62
262.1313 C18[13]CH17O+ 1 262.1313 -0.12
263.1057 C15H16FO3+ 2 263.1078 -8.15
263.1425 C19H19O+ 3 263.143 -2.1
264.1134 C14[13]CH16FO3+ 1 264.1117 6.51
264.1453 C18[13]CH19O+ 1 264.1469 -6.08
265.1213 C18H17O2+ 2 265.1223 -3.61
265.1575 C19H21O+ 2 265.1587 -4.33
266.1259 C17[13]CH17O2+ 1 266.1262 -1.32
266.1614 C18[13]CH21O+ 1 266.1626 -4.32
267.1373 C18H19O2+ 2 267.138 -2.51
268.1394 C17[13]CH19O2+ 1 268.1419 -9.11
269.1165 C17H17O3+ 2 269.1172 -2.6
269.1532 C18H21O2+ 2 269.1536 -1.42
273.1258 C20H17O+ 2 273.1274 -5.67
274.1293 C19[13]CH17O+ 1 274.1313 -7.19
275.1424 C20H19O+ 3 275.143 -2.29
276.1457 C19[13]CH19O+ 1 276.1469 -4.58
277.1214 C19H17O2+ 2 277.1223 -3.34
277.1571 C20H21O+ 2 277.1587 -5.72
278.1287 C19H18O2+ 2 278.1301 -5.3
279.1008 C18H15O3+ 2 279.1016 -2.65
279.1369 C19H19O2+ 2 279.138 -3.68
280.1409 C18[13]CH19O2+ 1 280.1419 -3.36
281.1529 C19H21O2+ 2 281.1536 -2.47
282.1554 C18[13]CH21O2+ 1 282.1575 -7.54
283.1472 C22H19+ 3 283.1481 -3.29
283.1675 C19H23O2+ 2 283.1693 -6.17
284.1523 C21[13]CH19+ 1 284.152 1.06
284.1716 C18[13]CH23O2+ 1 284.1732 -5.66
285.126 C21H17O+ 2 285.1274 -4.72
285.1656 C19H22FO+ 4 285.1649 2.22
286.13 C20[13]CH17O+ 1 286.1313 -4.6
288.1149 C20H16O2+ 2 288.1145 1.43
291.1379 C20H19O2+ 2 291.138 -0.36
292.1417 C19[13]CH19O2+ 1 292.1419 -0.39
293.1529 C20H21O2+ 2 293.1536 -2.34
294.1559 C19[13]CH21O2+ 1 294.1575 -5.34
295.1323 C19H19O3+ 2 295.1329 -1.93
295.1514 C20H20FO+ 4 295.1493 7.09
296.1367 C18[13]CH19O3+ 1 296.1368 -0.38
297.1488 C19H21O3+ 2 297.1485 1.01
299.1432 C22H19O+ 3 299.143 0.56
299.1631 C19H23O3+ 2 299.1642 -3.74
301.1584 C22H21O+ 3 301.1587 -1.04
302.1615 C21[13]CH21O+ 1 302.1626 -3.59
303.1373 C21H19O2+ 2 303.138 -2.26
304.1409 C20[13]CH19O2+ 1 304.1419 -3.04
305.1438 C19[13]C2H19O2+ 1 305.1452 -4.55
309.1473 C20H21O3+ 2 309.1485 -3.96
310.1521 C19[13]CH21O3+ 1 310.1524 -1.16
311.1636 C20H23O3+ 2 311.1642 -1.91
312.1672 C19[13]CH23O3+ 1 312.1681 -2.84
313.1595 C20H22FO2+ 3 313.1598 -0.97
319.1323 C21H19O3+ 2 319.1329 -1.74
321.1484 C21H21O3+ 2 321.1485 -0.5
322.1515 C20[13]CH21O3+ 1 322.1524 -2.93
323.1493 C19[13]C2H21O3+ 1 323.1558 -20.01
325.1446 C17H22FO5+ 3 325.1446 0
329.1738 C20H25O4+ 3 329.1747 -2.8
330.176 C24H23F+ 3 330.1778 -5.51
331.1697 C23H23O2+ 2 331.1693 1.19
332.1731 C22[13]CH23O2+ 1 332.1732 -0.24
339.1587 C21H23O4+ 2 339.1591 -1.13
340.162 C20[13]CH23O4+ 1 340.163 -3.05
341.155 C24H21O2+ 2 341.1536 3.98
342.1571 C23[13]CH21O2+ 1 342.1575 -1.3
343.1633 C24H23O2+ 3 343.1693 -17.26
357.171 C18H26FO6+ 2 357.1708 0.6
357.2065 C22H29O4+ 2 357.206 1.24
359.1643 C24H23O3+ 2 359.1642 0.47
360.1679 C23[13]CH23O3+ 1 360.1681 -0.4
361.1786 C24H25O3+ 2 361.1798 -3.5
369.2044 C23H29O4+ 2 369.206 -4.47
377.2132 C22H30FO4+ 1 377.2123 2.51
379.1897 C21H28FO5+ 2 379.1915 -4.87
380.1953 C20[13]CH28FO5+ 1 380.1954 -0.38
381.1878 C24H26FO3+ 1 381.186 4.58
397.2006 C24H29O5+ 2 397.201 -0.91
398.2044 C23[13]CH29O5+ 1 398.2049 -1.18
399.204 C24H28FO4+ 1 399.1966 18.46
415.2112 C24H31O6+ 1 415.2115 -0.69
416.2171 C23[13]CH31O6+ 1 416.2154 4.09
417.2065 C24H30FO5+ 1 417.2072 -1.58
418.2107 C23[13]CH30FO5+ 1 418.2111 -0.94
419.215 C22[13]C2H30FO5+ 1 419.2144 1.27
435.2172 C24H32FO6+ 1 435.2177 -1.21
436.2212 C23[13]CH32FO6+ 1 436.2216 -1.1
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
115.0391 1112 7
119.0848 916 6
121.0639 12324 86
122.0676 1300 9
123.0795 1168 8
127.0736 724 5
131.0847 872 6
133.0638 1064 7
135.0792 5024 35
137.0588 1748 12
139.0748 1336 9
141.0536 1192 8
141.0901 852 5
143.0846 880 6
145.0629 3684 25
145.0995 712 4
147.0792 12328 86
148.0821 1340 9
149.0598 824 5
149.0938 1124 7
151.0739 2160 15
155.0691 14352 100
156.0729 1428 10
157.1008 728 5
159.0645 1356 9
159.079 7528 52
160.0837 916 6
161.0585 1592 11
161.0948 4100 28
163.0744 7132 50
164.0784 832 5
165.0698 2504 17
165.0899 1528 10
167.0858 952 6
169.0625 1196 8
171.0791 29108 204
172.0818 2996 21
173.0945 5076 35
174.0977 900 6
175.0738 1464 10
177.0896 1284 9
179.0826 800 5
181.0849 6556 46
182.0884 804 5
183.0789 2544 17
185.0573 852 5
185.0946 5796 40
186.0982 1024 7
187.0736 1804 12
187.1101 996 6
189.0906 1712 12
191.0852 2664 18
191.1051 800 5
193.0849 2024 14
195.0796 1560 10
195.1001 788 5
195.1168 840 5
197.0953 29612 207
198.099 3972 27
199.1105 2204 15
201.0892 1740 12
203.1065 1104 7
205.0852 1824 12
207.1171 1356 9
208.0865 764 5
209.0956 5448 38
210.1001 1424 9
211.0749 728 5
211.1109 13172 92
212.115 2564 17
213.0905 3700 25
213.1263 19156 134
214.1305 3164 22
215.1409 2564 17
221.0949 3564 25
221.1323 824 5
222.1008 1624 11
223.111 54336 381
224.1162 18016 126
225.1264 53952 378
226.1297 8260 57
227.1063 1188 8
227.1413 2860 20
231.1003 808 5
231.1167 856 6
233.0943 1620 11
233.1327 1244 8
235.1111 20244 142
236.1141 4044 28
237.09 2556 17
237.1264 18620 130
238.0991 768 5
238.1301 3912 27
239.1065 1428 10
239.142 16580 116
240.1445 3684 25
241.0842 1228 8
241.1209 2136 14
241.1563 976 6
243.1176 1820 12
243.1367 748 5
244.1233 1940 13
245.0946 988 6
245.1311 2592 18
246.1019 1240 8
247.1106 5744 40
247.1493 1396 9
248.1171 2912 20
249.1266 16856 118
250.1308 4020 28
251.1056 5628 39
251.1426 11888 83
252.1094 804 5
252.1459 2848 19
253.121 3084 21
253.1576 2776 19
254.1617 744 5
257.132 2632 18
259.1114 6024 42
260.1173 3624 25
261.1262 32304 226
262.1313 11140 78
263.1057 3488 24
263.1425 41176 288
264.1134 720 5
264.1453 8872 62
265.1213 5768 40
265.1575 16436 115
266.1259 1012 7
266.1614 3380 23
267.1373 4744 33
268.1394 816 5
269.1165 2800 19
269.1532 1344 9
273.1258 7736 54
274.1293 1820 12
275.1424 36540 256
276.1457 7540 52
277.1214 8472 59
277.1571 2868 20
278.1287 4928 34
279.1008 1756 12
279.1369 34292 240
280.1409 7868 55
281.1529 23544 165
282.1554 5036 35
283.1472 7792 54
283.1675 5556 38
284.1523 1964 13
284.1716 1592 11
285.126 6872 48
285.1656 788 5
286.13 1644 11
288.1149 1140 7
291.1379 13800 96
292.1417 2664 18
293.1529 43064 302
294.1559 9292 65
295.1323 3752 26
295.1514 1684 11
296.1367 944 6
297.1488 2020 14
299.1432 1572 11
299.1631 1000 7
301.1584 10092 70
302.1615 2280 15
303.1373 48112 337
304.1409 10496 73
305.1438 1040 7
309.1473 8824 61
310.1521 2112 14
311.1636 22728 159
312.1672 4960 34
313.1595 3660 25
319.1323 1164 8
321.1484 142364 999
322.1515 29968 210
323.1493 5100 35
325.1446 728 5
329.1738 1756 12
330.176 876 6
331.1697 7692 53
332.1731 2176 15
339.1587 116964 820
340.162 25820 181
341.155 14400 101
342.1571 2984 20
343.1633 1028 7
357.171 2348 16
357.2065 1560 10
359.1643 6920 48
360.1679 1832 12
361.1786 1500 10
369.2044 928 6
377.2132 1508 10
379.1897 3120 21
380.1953 772 5
381.1878 712 4
397.2006 37904 265
398.2044 10200 71
399.204 2048 14
415.2112 5648 39
416.2171 1904 13
417.2065 37908 266
418.2107 9016 63
419.215 1332 9
435.2172 15732 110
436.2212 4148 29
//
