ACCESSION: MSBNK-Athens_Univ-AU283101
RECORD_TITLE: Fluticasone propionate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.691 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$FOCUSED_ION: BASE_PEAK 313.2161
MS$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$SPLASH: splash10-0udi-0025390000-445e9c6641c2778b1c54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0859 C12H11+ 5 155.0855 2.64
  179.0853 C14H11+ 5 179.0855 -1.04
  185.0588 C12H9O2+ 7 185.0597 -4.74
  201.0728 C13H13S+ 9 201.0732 -2.43
  205.0644 C15H9O+ 6 205.0648 -1.83
  206.068 C14[13]CH9O+ 1 206.0687 -3.52
  251.1421 C18H19O+ 6 251.143 -3.55
  265.1577 C19H21O+ 7 265.1587 -3.62
  266.1626 C18[13]CH21O+ 1 266.1626 -0.13
  275.1431 C17H20FO2+ 8 275.1442 -4.05
  276.1479 C16[13]CH20FO2+ 1 276.1481 -0.81
  285.1637 C22H21+ 9 285.1638 -0.4
  293.1532 C20H21O2+ 10 293.1536 -1.49
  294.1564 C19[13]CH21O2+ 1 294.1575 -3.61
  295.1489 C20H20FO+ 9 295.1493 -1.09
  296.1527 C19[13]CH20FO+ 1 296.1532 -1.75
  303.1383 C21H19O2+ 10 303.138 1.06
  311.1623 C18H22F3O+ 10 311.1617 1.69
  313.1593 C20H25OS+ 8 313.1621 -8.77
  314.1627 C19[13]CH25OS+ 1 314.166 -10.37
  315.1593 C20H25O[34]S+ 1 315.1584 2.94
  321.1484 C19H23F2S+ 10 321.1483 0.26
  323.1453 C18H21F2O3+ 8 323.1453 -0.04
  331.1539 C20H24FOS+ 9 331.1526 3.85
  332.1563 C19[13]CH24FOS+ 1 332.1565 -0.67
  333.1655 C23H22FO+ 9 333.1649 1.79
  334.1678 C22[13]CH22FO+ 1 334.1688 -3.18
  339.1397 C18H21F2O4+ 10 339.1402 -1.5
  341.1524 C22H20F3+ 10 341.1512 3.58
  359.1479 C21H24FO2S+ 7 359.1476 0.87
  360.1509 C20[13]CH24FO2S+ 1 360.1515 -1.48
  361.1429 C21H23F2OS+ 9 361.1432 -0.76
  369.1315 C22H22FO2S+ 7 369.1319 -1.15
  370.1355 C21[13]CH22FO2S+ 1 370.1358 -0.85
  379.155 C24H21F2O2+ 7 379.1504 11.99
  380.1542 C23[13]CH21F2O2+ 1 380.1543 -0.42
  381.1494 C21H24F3OS+ 8 381.1494 -0.22
  387.1426 C25H23O2S+ 8 387.1413 3.25
  388.1458 C24[13]CH23O2S+ 1 388.1452 1.4
  389.1367 C22H20F3O3+ 7 389.1359 2.07
  390.1399 C21[13]CH20F3O3+ 1 390.1398 0.34
  405.1551 C19H27F2O5S+ 6 405.1542 2.31
  407.1486 C25H24FO2S+ 5 407.1476 2.64
  408.1521 C24[13]CH24FO2S+ 1 408.1515 1.54
  409.1425 C25H23F2OS+ 6 409.1432 -1.7
  425.1593 C22H27F2O4S+ 5 425.1593 0.14
  435.1975 C24H29F2O5+ 3 435.1978 -0.61
  461.1792 C25H30FO5S+ 1 461.1792 -0.15
  463.175 C25H26F3O5+ 3 463.1727 5.02
  464.1773 C24[13]CH26F3O5+ 1 464.1766 1.49
  481.1853 C25H31F2O5S+ 1 481.1855 -0.36
  482.1877 C24[13]CH31F2O5S+ 1 482.1894 -3.51
  483.1879 C25H30F3O4S+ 1 483.1811 13.92
  485.1716 C24H28F3O5S+ 1 485.1604 23.1
  501.1917 C25H32F3O5S+ 1 501.1917 0.08
  502.1944 C24[13]CH32F3O5S+ 1 502.1956 -2.37
  503.1931 C25H32F3O5[34]S+ 1 503.1881 9.96
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  155.0859 1952 8
  179.0853 1416 6
  185.0588 2320 10
  201.0728 3968 17
  205.0644 7204 31
  206.068 1396 6
  251.1421 2264 9
  265.1577 6464 28
  266.1626 1264 5
  275.1431 6340 27
  276.1479 1696 7
  285.1637 1256 5
  293.1532 49100 213
  294.1564 10620 46
  295.1489 6484 28
  296.1527 1320 5
  303.1383 2232 9
  311.1623 1264 5
  313.1593 77056 334
  314.1627 14464 62
  315.1593 3364 14
  321.1484 3412 14
  323.1453 1756 7
  331.1539 6164 26
  332.1563 1760 7
  333.1655 13972 60
  334.1678 3336 14
  339.1397 3064 13
  341.1524 3340 14
  359.1479 11808 51
  360.1509 2924 12
  361.1429 6048 26
  369.1315 5864 25
  370.1355 1500 6
  379.155 4160 18
  380.1542 1184 5
  381.1494 4016 17
  387.1426 9568 41
  388.1458 2460 10
  389.1367 9940 43
  390.1399 2060 8
  405.1551 1668 7
  407.1486 15968 69
  408.1521 4292 18
  409.1425 2852 12
  425.1593 1552 6
  435.1975 4376 18
  461.1792 2004 8
  463.175 6628 28
  464.1773 2264 9
  481.1853 46336 201
  482.1877 13464 58
  483.1879 4596 19
  485.1716 1572 6
  501.1917 230180 999
  502.1944 60412 262
  503.1931 15448 67
//