ACCESSION: MSBNK-Athens_Univ-AU239901
RECORD_TITLE: Clobetasol; 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 2399
CH$NAME: Clobetasol
CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28ClFO4
CH$EXACT_MASS: 410.1660153
CH$SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS
25122-41-2
CH$LINK: CHEBI
205919
CH$LINK: KEGG
D07715
CH$LINK: PUBCHEM
CID:5311051
CH$LINK: INCHIKEY
FCSHDIVRCWTZOX-DVTGEIKXSA-N
CH$LINK: CHEMSPIDER
4470588
CH$LINK: COMPTOX
DTXSID2048955
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 9.437 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$FOCUSED_ION: BASE_PEAK 297.1845
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1733
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-0019300000-3156eb6936200b847894
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0398 C6H10ClO+ 2 133.0415 -12.82
147.08 C10H11O+ 4 147.0804 -2.68
159.0776 C5H16ClO3+ 3 159.0782 -4.33
161.0947 C2H19ClFO4+ 4 161.095 -2
171.0554 C9H12ClO+ 2 171.0571 -10
171.0794 C3H17ClFO4+ 4 171.0794 0
173.0513 C9H12[37]ClO+ 1 173.0547 -19.82
173.0952 C3H19ClFO4+ 4 173.095 0.74
185.0711 C10H14ClO+ 2 185.0728 -9.19
185.0932 C7H18ClO3+ 4 185.0939 -3.61
187.0527 C6H13ClFO3+ 4 187.0532 -2.68
187.075 C12H11O2+ 3 187.0754 -1.84
187.1107 C4H21ClFO4+ 4 187.1107 0.23
195.0559 C11H12ClO+ 3 195.0571 -6.17
197.0982 C11H14FO2+ 4 197.0972 4.82
199.1099 C8H20ClO3+ 4 199.1095 1.94
203.1059 C13H15O2+ 3 203.1067 -3.95
211.1089 C9H20ClO3+ 4 211.1095 -3.11
213.0663 C11H14ClO2+ 4 213.0677 -6.59
213.1274 C15H17O+ 4 213.1274 0.06
215.1022 C8H20ClO4+ 3 215.1045 -10.61
223.1101 C7H21ClFO4+ 4 223.1107 -2.44
225.1253 C10H22ClO3+ 4 225.1252 0.57
231.0785 C11H16ClO3+ 4 231.0782 1.04
235.1129 C14H16FO2+ 4 235.1129 0.01
237.1265 C17H17O+ 4 237.1274 -3.9
238.1303 C16[13]CH17O+ 1 238.1313 -4.16
239.1419 C8H25ClFO4+ 4 239.142 -0.19
241.1226 C16H17O2+ 3 241.1223 1.26
249.1258 C12H22ClO3+ 4 249.1252 2.23
253.1223 C17H17O2+ 3 253.1223 -0.21
253.1569 C12H26ClO3+ 4 253.1565 1.63
263.1431 C19H19O+ 4 263.143 0.25
267.1379 C18H19O2+ 3 267.138 -0.23
275.1454 C17H20FO2+ 4 275.1442 4.3
277.1589 C20H21O+ 4 277.1587 0.69
278.1651 C11H28ClFO4+ 4 278.1655 -1.28
279.1743 C20H23O+ 4 279.1743 -0.24
280.1773 C19[13]CH23O+ 1 280.1782 -3.55
281.1571 C16H22FO3+ 3 281.1547 8.35
291.1753 C18H24FO2+ 4 291.1755 -0.56
295.1679 C14H28ClO4+ 4 295.1671 2.91
301.158 C13H27ClFO4+ 4 301.1576 1.07
309.1845 C18H26FO3+ 3 309.186 -4.86
310.1908 C17[13]CH26FO3+ 1 310.19 2.69
313.1282 C20H22ClO+ 3 313.1354 -22.94
313.1384 C20H22ClO+ 3 313.1354 9.79
319.1703 C22H23O2+ 3 319.1693 3.4
320.1743 C21[13]CH23O2+ 1 320.1732 3.56
327.1509 C21H24ClO+ 2 327.151 -0.35
329.1294 C20H22ClO2+ 2 329.1303 -2.68
330.1352 C19[13]CH22ClO2+ 1 330.1342 3.16
331.1274 C20H22[37]ClO2+ 1 331.1279 -1.55
331.1473 C17H25ClFO3+ 2 331.1471 0.56
337.1368 C22H22ClO+ 3 337.1354 4.39
337.1816 C19H26FO4+ 2 337.181 1.8
339.1318 C22H22[37]ClO+ 1 339.133 -3.54
339.1909 C20H29ClFO+ 3 339.1885 6.87
345.1623 C18H27ClFO3+ 2 345.1627 -1.21
346.1668 C17[13]CH27ClFO3+ 1 346.1666 0.54
347.1572 C18H27[37]ClFO3+ 1 347.1603 -9.06
349.1573 C17H27ClFO4+ 2 349.1576 -0.94
350.1602 C20H27ClO3+ 2 350.1643 -11.78
350.9862 C19H5ClFO4+ 2 350.9855 2.16
355.145 C22H24ClO2+ 2 355.1459 -2.55
355.1913 C22H27O4+ 2 355.1904 2.45
356.1476 C21[13]CH24ClO2+ 1 356.1498 -6.34
356.1967 C21[13]CH27O4+ 1 356.1943 6.84
357.1448 C22H24[37]ClO2+ 1 357.1435 3.5
357.1701 C19H27ClFO3+ 2 357.1627 20.61
358.15 C22H24ClFO+ 2 358.1494 1.5
373.156 C22H26ClO3+ 2 373.1565 -1.21
374.1609 C21[13]CH26ClO3+ 1 374.1604 1.32
375.1543 C22H26[37]ClO3+ 1 375.1541 0.46
376.1575 C22H26ClFO2+ 1 376.16 -6.49
377.153 C21H26ClO4+ 1 377.1514 4.17
391.167 C22H28ClO4+ 1 391.1671 -0.08
392.1696 C21[13]CH28ClO4+ 1 392.171 -3.37
393.1642 C22H28[37]ClO4+ 1 393.1647 -1.26
394.167 C22H28ClFO3+ 1 394.1706 -9.03
411.1735 C22H29ClFO4+ 1 411.1733 0.5
412.1764 C21[13]CH29ClFO4+ 1 412.1772 -1.81
413.1705 C22H29[37]ClFO4+ 1 413.1709 -1.02
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
133.0398 776 13
147.08 2600 45
159.0776 336 5
161.0947 916 16
171.0554 992 17
171.0794 1556 27
173.0513 376 6
173.0952 724 12
185.0711 528 9
185.0932 984 17
187.0527 412 7
187.075 476 8
187.1107 460 8
195.0559 348 6
197.0982 376 6
199.1099 336 5
203.1059 732 12
211.1089 304 5
213.0663 740 13
213.1274 816 14
215.1022 376 6
223.1101 1100 19
225.1253 384 6
231.0785 380 6
235.1129 300 5
237.1265 2576 45
238.1303 520 9
239.1419 868 15
241.1226 368 6
249.1258 360 6
253.1223 720 12
253.1569 444 7
263.1431 1580 27
267.1379 492 8
275.1454 476 8
277.1589 1312 23
278.1651 868 15
279.1743 1684 29
280.1773 372 6
281.1571 328 5
291.1753 624 10
295.1679 500 8
301.158 808 14
309.1845 1200 21
310.1908 328 5
313.1282 300 5
313.1384 440 7
319.1703 1672 29
320.1743 636 11
327.1509 1184 20
329.1294 2256 39
330.1352 480 8
331.1274 568 9
331.1473 492 8
337.1368 1488 26
337.1816 2012 35
339.1318 524 9
339.1909 348 6
345.1623 1300 22
346.1668 392 6
347.1572 508 8
349.1573 1060 18
350.1602 364 6
350.9862 320 5
355.145 7772 136
355.1913 1848 32
356.1476 2700 47
356.1967 608 10
357.1448 1924 33
357.1701 300 5
358.15 376 6
373.156 22344 393
374.1609 6560 115
375.1543 7464 131
376.1575 1412 24
377.153 328 5
391.167 56784 999
392.1696 15260 268
393.1642 16864 296
394.167 2732 48
411.1735 43348 762
412.1764 12840 225
413.1705 13932 245
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