ACCESSION: MSBNK-Athens_Univ-AU283102
RECORD_TITLE: Fluticasone propionate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.647 min
AC$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 467.1992
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$SPLASH: splash10-01ox-0197000000-a39b98b7d27ead61e20e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.064 C8H9O+ 2 121.0648 -6.82
133.0638 C9H9O+ 3 133.0648 -7.51
135.0793 C9H11O+ 2 135.0804 -8.21
139.0539 C11H7+ 3 139.0542 -2.45
145.0628 C10H9O+ 2 145.0648 -14.03
147.0795 C10H11O+ 3 147.0804 -6.37
155.0854 C12H11+ 5 155.0855 -1.13
159.0621 C8H9F2O+ 6 159.0616 3.21
159.0793 C11H11O+ 3 159.0804 -7.42
161.0957 C11H13O+ 5 161.0961 -2.44
163.0743 C10H11O2+ 5 163.0754 -6.67
169.0635 C12H9O+ 3 169.0648 -7.91
171.079 C12H11O+ 3 171.0804 -8.2
172.0828 C11[13]CH11O+ 1 172.0843 -8.9
173.0589 C11H9O2+ 7 173.0597 -4.7
173.0786 C6H12F3O2+ 8 173.0784 0.99
173.095 C12H13O+ 3 173.0961 -6.14
179.0854 C14H11+ 5 179.0855 -0.56
180.0888 C13[13]CH11+ 1 180.0894 -3.62
185.0428 C9H10FOS+ 9 185.0431 -1.71
185.0586 C10H8F3+ 7 185.0573 7.08
186.0622 C9[13]CH8F3+ 1 186.0612 5.73
187.0735 C10H10F3+ 5 187.0729 3.09
189.069 C15H9+ 5 189.0699 -4.63
191.0842 C15H11+ 4 191.0855 -7.1
195.0786 C14H11O+ 3 195.0804 -9.6
197.0967 C11H14FO2+ 6 197.0972 -2.76
199.0937 C8H14F3O2+ 8 199.094 -1.83
201.0735 C10H11F2O2+ 9 201.0722 6.85
202.0765 C9[13]CH11F2O2+ 1 202.0761 2.04
203.0864 C13H12FO+ 8 203.0867 -1.49
205.0651 C15H9O+ 6 205.0648 1.7
206.0684 C14[13]CH9O+ 1 206.0687 -1.54
207.0792 C15H11O+ 5 207.0804 -6.02
209.0936 C15H13O+ 3 209.0961 -11.94
213.1075 C15H14F+ 6 213.1074 0.6
221.0949 C16H13O+ 5 221.0961 -5.5
222.102 C16H14O+ 5 222.1039 -8.75
223.1098 C16H15O+ 5 223.1117 -8.84
225.0741 C12H14FOS+ 10 225.0744 -1.21
235.1113 C17H15O+ 6 235.1117 -2.04
237.1257 C17H17O+ 5 237.1274 -7.29
245.0801 C12H15F2OS+ 10 245.0806 -2.11
247.1475 C19H19+ 6 247.1481 -2.53
249.126 C18H17O+ 6 249.1274 -5.74
251.1424 C18H19O+ 6 251.143 -2.74
252.1466 C17[13]CH19O+ 1 252.1469 -1.21
253.1215 C17H17O2+ 8 253.1223 -3.25
260.1185 C19H16O+ 6 260.1196 -4.29
261.1276 C19H17O+ 7 261.1274 0.69
263.1427 C19H19O+ 7 263.143 -1.14
265.1584 C19H21O+ 7 265.1587 -0.91
266.1616 C18[13]CH21O+ 1 266.1626 -3.61
267.1654 C17[13]C2H21O+ 1 267.1659 -2.18
275.1427 C20H19O+ 7 275.143 -1.1
276.1473 C19[13]CH19O+ 1 276.1469 1.31
277.1568 C20H21O+ 6 277.1587 -6.97
278.1607 C10H27FO5S+ 4 278.1558 17.75
279.1366 C17H18F3+ 8 279.1355 3.81
285.1272 C21H17O+ 8 285.1274 -0.57
285.1645 C22H21+ 9 285.1638 2.49
286.168 C21[13]CH21+ 1 286.1677 1.1
287.1426 C21H19O+ 7 287.143 -1.65
291.1377 C20H19O2+ 10 291.138 -0.73
293.1537 C20H21O2+ 10 293.1536 0.19
294.1571 C19[13]CH21O2+ 1 294.1575 -1.27
295.1495 C20H20FO+ 9 295.1493 0.69
296.1528 C19[13]CH20FO+ 1 296.1532 -1.25
297.1603 C23H21+ 7 297.1638 -11.75
303.1369 C21H19O2+ 9 303.138 -3.49
304.1409 C20[13]CH19O2+ 1 304.1419 -3.18
305.1523 C19H20F3+ 9 305.1512 3.67
311.1632 C20H23O3+ 10 311.1642 -2.99
312.1667 C19[13]CH23O3+ 1 312.1681 -4.25
313.1601 C20H25OS+ 8 313.1621 -6.16
314.1627 C19[13]CH25OS+ 1 314.166 -10.28
315.1574 C20H25O[34]S+ 1 315.1584 -3.1
316.1601 C23H21F+ 8 316.1622 -6.51
321.148 C19H20F3O+ 10 321.1461 6.05
322.1511 C18[13]CH20F3O+ 1 322.15 3.42
323.1437 C21H23OS+ 8 323.1464 -8.46
324.1495 C20[13]CH23OS+ 1 324.1503 -2.4
325.1558 C24H21O+ 7 325.1587 -8.89
331.1525 C20H21F2O2+ 9 331.1504 6.42
332.1545 C19[13]CH21F2O2+ 1 332.1543 0.46
333.1656 C23H22FO+ 9 333.1649 2.17
334.1685 C22[13]CH22FO+ 1 334.1688 -0.87
335.178 C21[13]C2H22FO+ 1 335.1722 17.42
338.1141 C21H19FOS+ 9 338.1135 1.62
339.1414 C24H19O2+ 10 339.138 10.2
340.1424 C23[13]CH19O2+ 1 340.1419 1.57
341.1386 C24H21S+ 9 341.1358 7.92
342.1397 C23[13]CH21S+ 1 342.1398 -0.07
343.1494 C24H20FO+ 9 343.1493 0.37
345.1637 C24H22FO+ 8 345.1649 -3.44
349.181 C20H26FO4+ 10 349.181 0.02
351.1741 C23H24FO2+ 7 351.1755 -3.82
359.1469 C21H24FO2S+ 7 359.1476 -1.96
360.1522 C20[13]CH24FO2S+ 1 360.1515 1.98
361.1436 C20H25O4S+ 9 361.1468 -9.01
362.1451 C19[13]CH25O4S+ 1 362.1507 -15.43
363.1469 C20H25O4[34]S+ 1 363.1432 10.29
367.1905 C23H27O4+ 9 367.1904 0.28
369.1315 C25H21OS+ 7 369.1308 2.02
370.1348 C24[13]CH21OS+ 1 370.1347 0.28
371.1301 C21H23O4S+ 9 371.1312 -2.92
373.1588 C25H22FO2+ 7 373.1598 -2.75
379.155 C21H25F2O2S+ 7 379.1538 3.33
380.1575 C20[13]CH25F2O2S+ 1 380.1577 -0.56
381.1491 C24H20F3O+ 8 381.1461 8.05
382.1509 C23[13]CH20F3O+ 1 382.15 2.48
387.1425 C22H24FO3S+ 8 387.1425 0.07
387.1949 C24H29F2S+ 7 387.1953 -0.94
388.147 C21[13]CH24FO3S+ 1 388.1464 1.54
389.1381 C22H23F2O2S+ 7 389.1381 -0.12
390.1408 C21[13]CH23F2O2S+ 1 390.142 -3.3
391.1376 C22H23F2O2[34]S+ 1 391.1345 7.93
405.1539 C25H22FO4+ 6 405.1497 10.53
406.1532 C24[13]CH22FO4+ 1 406.1536 -0.84
407.1484 C22H25F2O3S+ 5 407.1487 -0.61
408.153 C21[13]CH25F2O3S+ 1 408.1526 0.93
409.1452 C24H22FO5+ 6 409.1446 1.5
425.1588 C22H27F2O4S+ 5 425.1593 -1.2
435.1973 C24H29F2O5+ 3 435.1978 -1.03
461.1805 C25H30FO5S+ 1 461.1792 2.68
463.1741 C25H26F3O5+ 3 463.1727 3
464.1776 C24[13]CH26F3O5+ 1 464.1766 2.17
481.1844 C25H31F2O5S+ 1 481.1855 -2.18
482.1865 C24[13]CH31F2O5S+ 1 482.1894 -5.94
483.1836 C25H30F3O4S+ 1 483.1811 5.16
501.1913 C25H32F3O5S+ 1 501.1917 -0.75
502.1974 C24[13]CH32F3O5S+ 1 502.1956 3.53
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
121.064 10328 51
133.0638 3680 18
135.0793 5920 29
139.0539 1420 7
145.0628 2308 11
147.0795 1744 8
155.0854 11388 56
159.0621 4308 21
159.0793 2852 14
161.0957 1664 8
163.0743 1180 5
169.0635 2296 11
171.079 12148 60
172.0828 1892 9
173.0589 1184 5
173.0786 4652 23
173.095 1344 6
179.0854 15268 76
180.0888 2176 10
185.0428 2480 12
185.0586 12384 61
186.0622 1888 9
187.0735 2204 11
189.069 1252 6
191.0842 1320 6
195.0786 1356 6
197.0967 1752 8
199.0937 1000 4
201.0735 9404 47
202.0765 1232 6
203.0864 1140 5
205.0651 57424 287
206.0684 7732 38
207.0792 1164 5
209.0936 1124 5
213.1075 4292 21
221.0949 3560 17
222.102 2204 11
223.1098 1552 7
225.0741 1428 7
235.1113 2568 12
237.1257 2236 11
245.0801 3868 19
247.1475 2216 11
249.126 2136 10
251.1424 13152 65
252.1466 2392 11
253.1215 1584 7
260.1185 1252 6
261.1276 1028 5
263.1427 1308 6
265.1584 57024 285
266.1616 10824 54
267.1654 1464 7
275.1427 48480 242
276.1473 12812 64
277.1568 3312 16
278.1607 1060 5
279.1366 1112 5
285.1272 1068 5
285.1645 7520 37
286.168 2100 10
287.1426 1024 5
291.1377 1572 7
293.1537 199852 999
294.1571 45040 225
295.1495 46312 231
296.1528 12456 62
297.1603 2392 11
303.1369 8096 40
304.1409 2164 10
305.1523 1264 6
311.1632 6776 33
312.1667 1844 9
313.1601 168580 842
314.1627 37956 189
315.1574 11100 55
316.1601 2916 14
321.148 10356 51
322.1511 2748 13
323.1437 7264 36
324.1495 2436 12
325.1558 1148 5
331.1525 11836 59
332.1545 3452 17
333.1656 32512 162
334.1685 7296 36
335.178 1132 5
338.1141 1368 6
339.1414 3980 19
340.1424 1000 4
341.1386 10588 52
342.1397 3100 15
343.1494 2984 14
345.1637 1064 5
349.181 1200 5
351.1741 1952 9
359.1469 18408 92
360.1522 5556 27
361.1436 23084 115
362.1451 4840 24
363.1469 1252 6
367.1905 1760 8
369.1315 17340 86
370.1348 4500 22
371.1301 2696 13
373.1588 1884 9
379.155 7344 36
380.1575 1692 8
381.1491 7244 36
382.1509 1908 9
387.1425 10544 52
387.1949 1008 5
388.147 2808 14
389.1381 20760 103
390.1408 5208 26
391.1376 1300 6
405.1539 5752 28
406.1532 1856 9
407.1484 8824 44
408.153 2568 12
409.1452 1664 8
425.1588 2572 12
435.1973 2552 12
461.1805 1268 6
463.1741 3380 16
464.1776 1168 5
481.1844 6280 31
482.1865 2040 10
483.1836 1444 7
501.1913 8112 40
502.1974 2436 12
//
