ACCESSION: MSBNK-Athens_Univ-AU283103
RECORD_TITLE: Fluticasone propionate; LC-ESI-QTOF; MS2; CE: 30 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 2831
CH$NAME: Fluticasone propionate
CH$NAME: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H31F3O5S
CH$EXACT_MASS: 500.1844298
CH$SMILES: CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF
CH$IUPAC: InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
CH$LINK: CAS
90566-53-3
CH$LINK: CHEBI
31441
CH$LINK: KEGG
D01708
CH$LINK: PUBCHEM
CID:444036
CH$LINK: INCHIKEY
WMWTYOKRWGGJOA-CENSZEJFSA-N
CH$LINK: CHEMSPIDER
392059
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.664 min
AC$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 313.216
MS$FOCUSED_ION: PRECURSOR_M/Z 501.1917
MS$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$SPLASH: splash10-004l-0392000000-ac6f165c7663f1815b38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0844 C9H11+ 2 119.0855 -9.17
121.0639 C8H9O+ 2 121.0648 -7.45
122.0676 C7[13]CH9O+ 1 122.0687 -9.27
125.0769 C5H11F2O+ 4 125.0772 -3.18
127.0896 C8H12F+ 1 127.0918 -16.79
128.0613 C10H8+ 3 128.0621 -5.61
129.0686 C10H9+ 2 129.0699 -10.01
131.0854 C10H11+ 3 131.0855 -0.61
133.0636 C9H9O+ 2 133.0648 -8.68
133.0991 C10H13+ 2 133.1012 -15.36
135.0794 C9H11O+ 3 135.0804 -7.73
136.0829 C8[13]CH11O+ 1 136.0843 -10.48
137.0754 C9H10F+ 3 137.0761 -4.81
139.0548 C8H8FO+ 5 139.0554 -4.05
141.071 C8H10FO+ 6 141.071 -0.33
143.0857 C11H11+ 5 143.0855 1.12
145.0642 C10H9O+ 3 145.0648 -3.99
147.0797 C10H11O+ 3 147.0804 -5.32
148.0847 C10H12O+ 1 148.0883 -24.29
149.0953 C10H13O+ 3 149.0961 -5.12
151.0562 C6H9F2O2+ 7 151.0565 -2.22
151.0909 C10H12F+ 3 151.0918 -5.76
153.0718 C6H11F2O2+ 7 153.0722 -2.6
155.0859 C12H11+ 5 155.0855 2.35
156.0898 C11[13]CH11+ 1 156.0894 2.08
157.0638 C11H9O+ 3 157.0648 -6.57
157.1007 C12H13+ 5 157.1012 -3.03
158.0695 C11H10O+ 1 158.0726 -19.95
159.0625 C5H10F3O2+ 8 159.0627 -1.8
159.079 C11H11O+ 3 159.0804 -8.87
160.084 C10[13]CH11O+ 1 160.0843 -2.24
161.0602 C5H12F3S+ 8 161.0606 -2.43
161.0756 C11H10F+ 4 161.0761 -3.23
161.0948 C11H13O+ 3 161.0961 -8.1
163.0746 C10H11O2+ 5 163.0754 -4.45
163.0913 C11H12F+ 4 163.0918 -2.95
165.0703 C13H9+ 6 165.0699 2.65
167.0859 C13H11+ 5 167.0855 1.97
169.0641 C12H9O+ 5 169.0648 -4.31
169.102 C10H14FO+ 6 169.1023 -2.04
171.0793 C12H11O+ 3 171.0804 -6.94
172.0829 C11[13]CH11O+ 1 172.0843 -8.22
173.0588 C11H9O2+ 6 173.0597 -5.37
173.0789 C9H14FS+ 8 173.0795 -3.19
173.0944 C12H13O+ 3 173.0961 -9.57
174.0824 C8[13]CH14FS+ 1 174.0834 -5.47
175.0732 C9H10F3+ 4 175.0729 1.54
175.091 C12H12F+ 4 175.0918 -4.36
177.0705 C11H10FO+ 6 177.071 -3.15
177.0898 C11H13O2+ 5 177.091 -6.6
177.1063 C12H14F+ 3 177.1074 -6.16
178.0738 C14H10+ 1 178.0777 -21.96
179.0857 C11H15S+ 6 179.0889 -17.72
180.0893 C10[13]CH15S+ 1 180.0928 -19.71
181.0645 C13H9O+ 5 181.0648 -1.79
181.0812 C11H15[34]S+ 1 181.0852 -22.09
181.1008 C14H13+ 5 181.1012 -2.27
183.0799 C13H11O+ 5 183.0804 -3.19
185.0418 C12H9S+ 9 185.0419 -0.82
185.0588 C7H12F3S+ 7 185.0606 -9.7
185.0951 C13H13O+ 5 185.0961 -5.42
186.0618 C6[13]CH12F3S+ 1 186.0645 -14.53
186.1008 C12[13]CH13O+ 1 186.1 4.51
187.0543 C7H12F3[34]S+ 1 187.057 -14.41
187.0742 C9H12FO3+ 7 187.0765 -12.35
187.0911 C13H12F+ 4 187.0918 -3.56
187.1097 C13H15O+ 3 187.1117 -11.14
188.0806 C8[13]CH12FO3+ 1 188.0804 0.91
189.0711 C12H10FO+ 8 189.071 0.58
191.0853 C15H11+ 6 191.0855 -1.33
193.1005 C15H13+ 5 193.1012 -3.4
195.0795 C14H11O+ 5 195.0804 -4.67
195.0968 C12H13F2+ 4 195.098 -5.99
196.0861 C14H12O+ 3 196.0883 -11.08
197.0796 C11H14FS+ 9 197.0795 0.47
197.0952 C14H13O+ 5 197.0961 -4.75
198.0984 C13[13]CH13O+ 1 198.1 -8.19
199.0748 C13H11O2+ 7 199.0754 -2.64
199.0907 C14H12F+ 4 199.0918 -5.52
199.1096 C14H15O+ 3 199.1117 -10.88
201.0732 C13H13S+ 9 201.0732 -0.3
201.0887 C11H12F3+ 5 201.0886 0.48
203.0702 C12H11O3+ 9 203.0703 -0.19
203.086 C16H11+ 6 203.0855 2.13
205.0652 C15H9O+ 6 205.0648 2.14
205.1015 C10H15F2O2+ 6 205.1035 -9.69
206.0686 C14[13]CH9O+ 1 206.0687 -0.68
206.1069 C9[13]CH15F2O2+ 1 206.1074 -2.14
207.0796 C15H11O+ 5 207.0804 -4.14
207.0982 C13H13F2+ 6 207.098 1.28
209.0949 C12H17OS+ 5 209.0995 -21.8
210.1028 C11[13]CH17OS+ 1 210.1034 -2.75
211.0735 C12H10F3+ 6 211.0729 2.75
211.0922 C15H12F+ 7 211.0918 2.07
211.1104 C15H15O+ 5 211.1117 -6.41
213.0913 C14H13O2+ 8 213.091 1.27
213.107 C15H14F+ 6 213.1074 -1.69
215.0856 C17H11+ 6 215.0855 0.16
217.0994 C17H13+ 5 217.1012 -8.08
219.0815 C13H12FO2+ 7 219.0816 -0.31
221.0952 C16H13O+ 6 221.0961 -3.99
222.102 C16H14O+ 5 222.1039 -8.82
223.1104 C16H15O+ 5 223.1117 -5.8
224.1135 C15[13]CH15O+ 1 224.1156 -9.4
225.0736 C9H12F3O3+ 10 225.0733 1.5
225.0893 C13H12F3+ 7 225.0886 3.07
225.1103 C13H18FS+ 9 225.1108 -1.99
225.1269 C16H17O+ 6 225.1274 -2.25
227.0855 C18H11+ 6 227.0855 -0.27
229.1017 C18H13+ 8 229.1012 2.47
232.1219 C18H16+ 3 232.1247 -11.77
233.0963 C17H13O+ 7 233.0961 0.7
233.1303 C18H17+ 5 233.1325 -9.3
234.1013 C17H14O+ 3 234.1039 -11.12
235.1105 C17H15O+ 6 235.1117 -5.44
236.1174 C17H16O+ 5 236.1196 -9.25
237.0906 C16H13O2+ 8 237.091 -1.66
237.1267 C17H17O+ 6 237.1274 -3.04
238.1291 C16[13]CH17O+ 1 238.1313 -9.34
239.0862 C16H12FO+ 8 239.0867 -2.02
239.1058 C16H15O2+ 8 239.1067 -3.52
239.1423 C17H19O+ 6 239.143 -3.18
242.1082 C19H14+ 6 242.109 -3.51
243.1156 C19H15+ 6 243.1168 -4.85
245.0801 C12H12F3O2+ 10 245.0784 7.18
246.0821 C11[13]CH12F3O2+ 1 246.0823 -0.71
246.1017 C18H14O+ 5 246.1039 -9.09
247.1095 C18H15O+ 5 247.1117 -9.04
247.1476 C19H19+ 6 247.1481 -2.25
248.1503 C18[13]CH19+ 1 248.152 -7.05
249.1266 C18H17O+ 6 249.1274 -3.35
250.1334 C18H18O+ 5 250.1352 -7.38
251.1069 C17H15O2+ 9 251.1067 0.91
251.1423 C18H19O+ 6 251.143 -3.02
252.1453 C17[13]CH19O+ 1 252.1469 -6.38
253.1018 C17H14FO+ 9 253.1023 -1.86
253.1229 C17H17O2+ 10 253.1223 2.26
253.1471 C16[13]C2H19O+ 1 253.1503 -12.57
254.1227 C16[13]CH17O2+ 1 254.1262 -13.82
255.1155 C20H15+ 6 255.1168 -5.2
257.1329 C20H17+ 9 257.1325 1.77
258.1369 C19[13]CH17+ 1 258.1364 2.15
259.1116 C19H15O+ 7 259.1117 -0.63
259.1473 C20H19+ 6 259.1481 -3.26
260.1188 C19H16O+ 7 260.1196 -2.78
261.1269 C19H17O+ 7 261.1274 -1.78
262.1322 C19H18O+ 5 262.1352 -11.48
263.1412 C19H19O+ 6 263.143 -7.18
264.1439 C9H25FO5S+ 2 264.1401 14.22
265.1584 C19H21O+ 7 265.1587 -1.27
266.1618 C18[13]CH21O+ 1 266.1626 -3.17
267.1364 C16H18F3+ 8 267.1355 3.34
267.1681 C17[13]C2H21O+ 1 267.1659 7.88
269.1311 C21H17+ 6 269.1325 -5.1
271.1091 C20H15O+ 5 271.1117 -9.85
271.1474 C21H19+ 8 271.1481 -2.6
273.1267 C20H17O+ 7 273.1274 -2.49
274.1367 C17H19FO2+ 8 274.1364 1.28
275.1428 C20H19O+ 7 275.143 -0.93
276.1478 C19[13]CH19O+ 1 276.1469 2.97
277.1248 C13H19F2O4+ 10 277.1246 0.84
277.1553 C20H21O+ 5 277.1587 -12.2
278.129 C19H18O2+ 9 278.1301 -3.95
278.1613 C20H22O+ 4 278.1665 -18.81
279.1342 C17H18F3+ 5 279.1355 -4.66
280.1254 C19H20S+ 9 280.128 -9.46
280.1346 C16[13]CH18F3+ 1 280.1394 -17.07
281.1324 C22H17+ 9 281.1325 -0.38
283.1697 C19H23O2+ 10 283.1693 1.48
285.1286 C18H18FO2+ 8 285.1285 0.18
285.1643 C22H21+ 9 285.1638 1.82
286.13 C21H18O+ 4 286.1352 -18.07
286.1673 C21[13]CH21+ 1 286.1677 -1.32
287.1451 C15H21F2O3+ 8 287.1453 -0.69
288.1151 C15H19F3S+ 10 288.1154 -1.15
288.1502 C21H20O+ 7 288.1509 -2.27
291.1364 C18H18F3+ 9 291.1355 3.04
293.1535 C20H21O2+ 10 293.1536 -0.23
294.1574 C19[13]CH21O2+ 1 294.1575 -0.32
295.1494 C23H19+ 9 295.1481 4.41
296.1547 C22[13]CH19+ 1 296.152 9.02
297.1602 C23H21+ 7 297.1638 -11.93
303.1376 C21H19O2+ 10 303.138 -1.18
304.1418 C20[13]CH19O2+ 1 304.1419 -0.3
305.1528 C21H21O2+ 10 305.1536 -2.58
306.1429 C18H20F2O2+ 10 306.1426 1.04
311.164 C18H22F3O+ 10 311.1617 7.32
312.1663 C17[13]CH22F3O+ 1 312.1656 2.28
313.1596 C20H22FO2+ 8 313.1598 -0.72
314.1636 C19[13]CH22FO2+ 1 314.1637 -0.4
315.1225 C16H21F2O2S+ 10 315.1225 0.06
315.157 C23H20F+ 10 315.1544 8.47
316.1588 C22[13]CH20F+ 1 316.1583 1.83
319.0976 C17H16FO5+ 10 319.0976 -0.16
321.1472 C18H22FO4+ 10 321.1497 -7.68
322.1535 C17[13]CH22FO4+ 1 322.1536 -0.12
323.1435 C24H19O+ 8 323.143 1.32
324.1527 C21H21FO2+ 8 324.152 2.25
325.1562 C20[13]CH21FO2+ 1 325.1559 0.87
331.1516 C16H27O5S+ 9 331.1574 -17.53
332.169 C15[13]CH27O5S+ 1 332.1613 23.37
333.1655 C20H26FOS+ 9 333.1683 -8.36
334.1685 C19[13]CH26FOS+ 1 334.1722 -11.04
335.1723 C20H26FO[34]S+ 1 335.1646 22.79
338.1125 C18H17F3O3+ 9 338.1124 0.26
339.1408 C18H21F2O4+ 10 339.1402 1.56
341.1391 C20H21O5+ 9 341.1384 2.31
342.1425 C19[13]CH21O5+ 1 342.1423 0.85
343.1485 C24H20FO+ 8 343.1493 -2.2
355.1475 C25H20FO+ 8 355.1493 -5.02
359.1474 C21H24FO2S+ 7 359.1476 -0.31
360.1512 C20[13]CH24FO2S+ 1 360.1515 -0.72
361.1436 C21H23F2OS+ 9 361.1432 0.94
362.1475 C20[13]CH23F2OS+ 1 362.1471 1.16
363.1404 C21H23F2O[34]S+ 1 363.1396 2.22
367.1383 C16H25F2O5S+ 9 367.1385 -0.59
369.1316 C25H18FO2+ 7 369.1285 8.29
370.1324 C24[13]CH18FO2+ 1 370.1324 -0.03
371.1321 C18H24FO5S+ 9 371.1323 -0.65
379.1694 C22H26F3S+ 9 379.1702 -2.1
381.1486 C24H23F2S+ 8 381.1483 0.7
387.1423 C22H24FO3S+ 8 387.1425 -0.33
389.1384 C24H21O5+ 7 389.1384 0.22
390.1426 C23[13]CH21O5+ 1 390.1423 0.82
405.1512 C22H23F2O5+ 6 405.1508 1.09
407.1501 C19H26F3O4S+ 5 407.1498 0.55
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
119.0844 1728 14
121.0639 27272 228
122.0676 2676 22
125.0769 608 5
127.0896 892 7
128.0613 796 6
129.0686 764 6
131.0854 1564 13
133.0636 4776 39
133.0991 1096 9
135.0794 12048 100
136.0829 1404 11
137.0754 616 5
139.0548 5092 42
141.071 716 5
143.0857 1060 8
145.0642 5672 47
147.0797 4180 34
148.0847 932 7
149.0953 972 8
151.0562 624 5
151.0909 5432 45
153.0718 1644 13
155.0859 6220 52
156.0898 604 5
157.0638 2632 22
157.1007 1352 11
158.0695 892 7
159.0625 5228 43
159.079 10080 84
160.084 1380 11
161.0602 1832 15
161.0756 652 5
161.0948 2584 21
163.0746 752 6
163.0913 1272 10
165.0703 2536 21
167.0859 820 6
169.0641 3736 31
169.102 1368 11
171.0793 25320 211
172.0829 3772 31
173.0588 3032 25
173.0789 5952 49
173.0944 4268 35
174.0824 996 8
175.0732 952 7
175.091 628 5
177.0705 2488 20
177.0898 800 6
177.1063 892 7
178.0738 680 5
179.0857 35996 301
180.0893 3976 33
181.0645 608 5
181.0812 720 6
181.1008 1100 9
183.0799 1860 15
185.0418 3000 25
185.0588 14204 118
185.0951 3928 32
186.0618 1460 12
186.1008 696 5
187.0543 824 6
187.0742 4608 38
187.0911 1688 14
187.1097 1356 11
188.0806 608 5
189.0711 3072 25
191.0853 2564 21
193.1005 1148 9
195.0795 3024 25
195.0968 688 5
196.0861 1004 8
197.0796 1408 11
197.0952 3588 30
198.0984 728 6
199.0748 1556 13
199.0907 2396 20
199.1096 864 7
201.0732 1728 14
201.0887 920 7
203.0702 960 8
203.086 2232 18
205.0652 60232 504
205.1015 6948 58
206.0686 7772 65
206.1069 968 8
207.0796 1964 16
207.0982 948 7
209.0949 4480 37
210.1028 1016 8
211.0735 612 5
211.0922 728 6
211.1104 1116 9
213.0913 788 6
213.107 4044 33
215.0856 740 6
217.0994 620 5
219.0815 1336 11
221.0952 4296 35
222.102 2856 23
223.1104 5292 44
224.1135 1292 10
225.0736 1968 16
225.0893 1660 13
225.1103 808 6
225.1269 1208 10
227.0855 632 5
229.1017 708 5
232.1219 828 6
233.0963 1540 12
233.1303 1116 9
234.1013 764 6
235.1105 5304 44
236.1174 1796 15
237.0906 2120 17
237.1267 5304 44
238.1291 712 5
239.0862 788 6
239.1058 1332 11
239.1423 912 7
242.1082 840 7
243.1156 1120 9
245.0801 7384 61
246.0821 1272 10
246.1017 1512 12
247.1095 1196 10
247.1476 7964 66
248.1503 1644 13
249.1266 7820 65
250.1334 3272 27
251.1069 1452 12
251.1423 20612 172
252.1453 4028 33
253.1018 1248 10
253.1229 2740 22
253.1471 652 5
254.1227 720 6
255.1155 996 8
257.1329 3316 27
258.1369 780 6
259.1116 688 5
259.1473 880 7
260.1188 7852 65
261.1269 3924 32
262.1322 1816 15
263.1412 2196 18
264.1439 968 8
265.1584 68760 575
266.1618 14924 124
267.1364 1612 13
267.1681 1632 13
269.1311 1092 9
271.1091 904 7
271.1474 744 6
273.1267 644 5
274.1367 828 6
275.1428 93592 783
276.1478 30088 251
277.1248 948 7
277.1553 7416 62
278.129 1452 12
278.1613 1540 12
279.1342 2068 17
280.1254 684 5
280.1346 656 5
281.1324 1176 9
283.1697 848 7
285.1286 924 7
285.1643 6712 56
286.13 900 7
286.1673 1288 10
287.1451 1024 8
288.1151 1700 14
288.1502 664 5
291.1364 1088 9
293.1535 119384 999
294.1574 28408 237
295.1494 49948 417
296.1547 18592 155
297.1602 3908 32
303.1376 10004 83
304.1418 2408 20
305.1528 1340 11
306.1429 964 8
311.164 4308 36
312.1663 924 7
313.1596 58828 492
314.1636 15248 127
315.1225 768 6
315.157 6652 55
316.1588 2388 19
319.0976 760 6
321.1472 5072 42
322.1535 1584 13
323.1435 4700 39
324.1527 3556 29
325.1562 1020 8
331.1516 3828 32
332.169 664 5
333.1655 8572 71
334.1685 1968 16
335.1723 604 5
338.1125 1540 12
339.1408 1452 12
341.1391 9604 80
342.1425 1984 16
343.1485 2080 17
355.1475 864 7
359.1474 6404 53
360.1512 1544 12
361.1436 15848 132
362.1475 3736 31
363.1404 1148 9
367.1383 656 5
369.1316 6268 52
370.1324 1576 13
371.1321 696 5
379.1694 2172 18
381.1486 1080 9
387.1423 1128 9
389.1384 4184 35
390.1426 956 7
405.1512 1428 11
407.1501 728 6
//
