ACCESSION: MSBNK-Athens_Univ-AU283701
RECORD_TITLE: Clobetasol 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 2837
CH$NAME: Clobetasol propionate
CH$NAME: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-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: C25H32ClFO5
CH$EXACT_MASS: 466.1922300
CH$SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl
CH$IUPAC: InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
CH$LINK: CAS
25122-41-2
CH$LINK: CHEBI
31414
CH$LINK: KEGG
D01272
CH$LINK: PUBCHEM
CID:32798
CH$LINK: INCHIKEY
CBGUOGMQLZIXBE-XGQKBEPLSA-N
CH$LINK: CHEMSPIDER
30399
CH$LINK: COMPTOX
DTXSID6045907
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 10.641 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 467.1995
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: splash10-01b9-0018900000-cbb0a2c1b8c990c74b4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0992 C4H18ClO2+ 4 133.099 1.65
147.0792 CH17ClFO4+ 4 147.0794 -1.1
159.0795 C2H17ClFO4+ 4 159.0794 0.95
161.0948 C2H19ClFO4+ 4 161.095 -1.71
169.0762 C10H14Cl+ 2 169.0779 -9.92
171.0559 C9H12ClO+ 2 171.0571 -7.06
171.0783 C6H16ClO3+ 4 171.0782 0.3
173.0948 C3H19ClFO4+ 4 173.095 -1.51
185.0715 C10H14ClO+ 2 185.0728 -7.01
185.095 C4H19ClFO4+ 4 185.095 -0.08
187.0732 C6H16ClO4+ 4 187.0732 0.33
203.1059 C4H21ClFO5+ 4 203.1056 1.28
213.0663 C11H14ClO2+ 4 213.0677 -6.5
213.1275 C15H17O+ 4 213.1274 0.47
241.1592 C17H21O+ 4 241.1587 1.9
253.1568 C12H26ClO3+ 4 253.1565 1.31
263.1425 C13H24ClO3+ 4 263.1408 6.28
264.1455 C12[13]CH24ClO3+ 1 264.1448 2.67
275.1429 C20H19O+ 4 275.143 -0.51
277.1581 C11H27ClFO4+ 4 277.1576 1.59
278.1648 C14H27ClO3+ 4 278.1643 1.89
279.1735 C14H28ClO3+ 4 279.1721 4.68
280.1764 C13[13]CH28ClO3+ 1 280.1761 1.11
281.1533 C19H21O2+ 5 281.1536 -1.07
291.174 C15H28ClO3+ 4 291.1721 6.34
292.1767 C14[13]CH28ClO3+ 1 292.1761 2.13
295.168 C11H29ClFO5+ 5 295.1682 -0.56
297.1827 C14H30ClO4+ 5 297.1827 -0.07
301.1573 C13H27ClFO4+ 4 301.1576 -1.21
309.185 C21H25O2+ 5 309.1849 0.27
310.1879 C20[13]CH25O2+ 1 310.1888 -3.08
313.1337 C20H22ClO+ 3 313.1354 -5.28
319.1691 C16H28ClO4+ 5 319.1671 6.45
320.1716 C15[13]CH28ClO4+ 1 320.171 2.11
327.1506 C21H24ClO+ 3 327.151 -1.28
328.1527 C20[13]CH24ClO+ 1 328.1549 -6.73
329.147 C21H24[37]ClO+ 1 329.1486 -4.83
337.135 C22H22ClO+ 3 337.1354 -1.19
337.1798 C22H25O3+ 5 337.1798 -0.21
338.1402 C21[13]CH22ClO+ 1 338.1393 2.64
339.1328 C22H22[37]ClO+ 1 339.133 -0.46
345.1616 C21H26ClO2+ 4 345.1616 -0.07
346.1646 C20[13]CH26ClO2+ 1 346.1655 -2.65
347.1593 C21H26[37]ClO2+ 1 347.1592 0.34
355.146 C22H24ClO2+ 4 355.1459 0.13
356.1488 C21[13]CH24ClO2+ 1 356.1498 -3.01
357.143 C22H24[37]ClO2+ 1 357.1435 -1.41
358.1458 C25H23Cl+ 3 358.1483 -6.8
373.1567 C22H26ClO3+ 3 373.1565 0.53
374.1597 C21[13]CH26ClO3+ 1 374.1604 -1.75
375.154 C22H26[37]ClO3+ 1 375.1541 -0.26
376.1564 C25H25ClO+ 2 376.1588 -6.55
377.1498 C21H26ClO4+ 4 377.1514 -4.24
391.1671 C22H28ClO4+ 3 391.1671 0.01
429.182 C25H30ClO4+ 2 429.1827 -1.75
447.1932 C25H32ClO5+ 1 447.1933 -0.11
448.1961 C24[13]CH32ClO5+ 1 448.1972 -2.45
449.1908 C25H32[37]ClO5+ 1 449.1909 -0.28
450.1951 C25H32ClFO4+ 1 450.1968 -3.78
467.1997 C25H33ClFO5+ 1 467.1995 0.41
468.203 C24[13]CH33ClFO5+ 1 468.2034 -0.84
469.1973 C25H33[37]ClFO5+ 1 469.1971 0.44
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
133.0992 1404 5
147.0792 6060 23
159.0795 1484 5
161.0948 2540 9
169.0762 1344 5
171.0559 2272 8
171.0783 4248 16
173.0948 3012 11
185.0715 5588 21
185.095 4936 18
187.0732 7868 29
203.1059 1856 7
213.0663 2260 8
213.1275 3512 13
241.1592 1424 5
253.1568 5880 22
263.1425 16468 62
264.1455 2680 10
275.1429 2396 9
277.1581 4860 18
278.1648 8304 31
279.1735 35024 133
280.1764 6080 23
281.1533 2612 9
291.174 6344 24
292.1767 1592 6
295.168 1956 7
297.1827 1760 6
301.1573 5844 22
309.185 8668 32
310.1879 2052 7
313.1337 1324 5
319.1691 18720 71
320.1716 3604 13
327.1506 12352 46
328.1527 2208 8
329.147 3688 14
337.135 7880 29
337.1798 5396 20
338.1402 1888 7
339.1328 2368 8
345.1616 15204 57
346.1646 2764 10
347.1593 4616 17
355.146 98116 372
356.1488 21464 81
357.143 28748 109
358.1458 4140 15
373.1567 185308 704
374.1597 42676 162
375.154 58836 223
376.1564 10300 39
377.1498 2856 10
391.1671 1468 5
429.182 3568 13
447.1932 129340 491
448.1961 34604 131
449.1908 38532 146
450.1951 6628 25
467.1997 262920 999
468.203 64700 245
469.1973 75560 287
//
