ACCESSION: MSBNK-Athens_Univ-AU239903
RECORD_TITLE: Clobetasol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.460 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$FOCUSED_ION: BASE_PEAK 311.2001
MS$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: splash10-022j-0792000000-63520d365cb49f709159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0841 ClFH17O3+ 4 119.0845 -2.91
120.089 C3H17ClO2+ 1 120.0912 -18.35
121.0647 C8H9O+ 3 121.0648 -0.76
121.0999 ClFH19O3+ 4 121.1001 -2.02
123.0797 C8H11O+ 3 123.0804 -5.76
125.0591 C7H9O2+ 3 125.0597 -4.9
125.0935 C2H18ClO3+ 2 125.0939 -3
128.0619 C10H8+ 4 128.0621 -0.81
129.0684 CH15ClFO3+ 4 129.0688 -3.49
131.0844 CH17ClFO3+ 4 131.0845 -0.47
132.0567 C9H8O+ 4 132.057 -1.76
133.0408 C6H10ClO+ 2 133.0415 -5.18
133.063 C3H14ClO3+ 4 133.0626 3.12
133.1004 CH19ClFO3+ 4 133.1001 1.95
135.0795 C9H11O+ 4 135.0804 -7.19
136.0852 C8[13]CH11O+ 1 136.0843 6.41
137.0582 C2H14ClO4+ 3 137.0575 5.32
137.0952 ClFH19O4+ 4 137.095 1.48
141.0684 C2H15ClFO3+ 4 141.0688 -3.23
143.0239 C7H8ClO+ 2 143.0258 -13.22
143.0604 C8H12Cl+ 2 143.0622 -12.49
143.0843 C2H17ClFO3+ 4 143.0845 -1.57
145.0234 C7H7ClF+ 2 145.0215 13.52
145.0396 C7H10ClO+ 2 145.0415 -12.73
145.063 C4H14ClO3+ 4 145.0626 2.82
145.1005 C2H19ClFO3+ 4 145.1001 2.86
146.0698 C4H15ClO3+ 3 146.0704 -4.51
147.0791 C10H11O+ 4 147.0804 -8.79
148.0833 C9[13]CH11O+ 1 148.0843 -7.16
149.0954 CH19ClFO4+ 4 149.095 2.68
151.0739 C3H16ClO4+ 3 151.0732 5.09
155.0616 C9H12Cl+ 2 155.0622 -4
155.0838 C6H16ClO2+ 4 155.0833 2.95
157.0416 C8H10ClO+ 3 157.0415 1.06
157.0775 C6H16[37]ClO2+ 1 157.0809 -21.79
157.1002 C3H19ClFO3+ 4 157.1001 0.41
158.0714 C2H16ClFO4+ 4 158.0716 -1.11
159.0793 C2H17ClFO4+ 4 159.0794 -0.26
160.0834 C5H17ClO3+ 2 160.0861 -16.55
161.0578 C4H14ClO4+ 3 161.0575 1.64
161.095 C11H13O+ 4 161.0961 -7.05
162.0982 C10[13]CH13O+ 1 162.1 -11.11
163.0742 C4H16ClO4+ 3 163.0732 6.66
167.061 C10H12Cl+ 2 167.0622 -7
167.0867 C10H12FO+ 4 167.0867 0.39
169.0407 C9H10ClO+ 3 169.0415 -4.82
169.0613 C6H14ClO3+ 3 169.0626 -7.39
171.0556 C9H12ClO+ 2 171.0571 -9.1
171.0796 C12H11O+ 4 171.0804 -5.11
171.1156 C4H21ClFO3+ 4 171.1158 -1.1
172.061 C9H13ClO+ 1 172.0649 -22.76
172.0838 C11[13]CH11O+ 1 172.0843 -3.43
173.0348 C8H10ClO2+ 3 173.0364 -9.01
173.0523 C9H12[37]ClO+ 1 173.0547 -13.73
173.0947 C12H13O+ 4 173.0961 -8
174.0986 C11[13]CH13O+ 1 174.1 -7.78
175.109 C6H20ClO3+ 4 175.1095 -3.1
177.0898 C5H18ClO4+ 3 177.0888 5.65
179.0838 C8H16ClO2+ 4 179.0833 2.53
183.0558 C10H12ClO+ 2 183.0571 -7.17
183.0806 C13H11O+ 4 183.0804 1.03
183.1158 C5H21ClFO3+ 4 183.1158 -0.11
185.0359 C9H10ClO2+ 4 185.0364 -2.66
185.0527 C10H12[37]ClO+ 1 185.0547 -10.77
185.0723 C13H10F+ 3 185.0761 -20.48
185.0952 C13H13O+ 4 185.0961 -5.04
186.0755 C12[13]CH10F+ 1 186.08 -24.03
186.0981 C12[13]CH13O+ 1 186.1 -9.95
187.0521 C9H12ClO2+ 4 187.052 0.45
187.0727 C9H12FO3+ 4 187.0765 -20.45
187.1108 C10H16FO2+ 4 187.1129 -11.13
188.0805 C8[13]CH12FO3+ 1 188.0804 0.5
188.118 C9[13]CH16FO2+ 1 188.1168 6.39
189.0473 C9H12[37]ClO2+ 1 189.0496 -12.34
189.0898 C6H18ClO4+ 3 189.0888 5.15
193.0755 C12H14Cl+ 2 193.0779 -12.19
193.1019 C12H14FO+ 4 193.1023 -2.28
195.056 C11H12ClO+ 3 195.0571 -5.94
195.0815 C11H12FO2+ 4 195.0816 -0.21
195.117 C15H15+ 4 195.1168 1.07
196.0867 C5H18ClFO4+ 4 196.0872 -2.54
196.1216 C9H21ClO2+ 4 196.1225 -4.23
197.0711 C11H14ClO+ 2 197.0728 -8.59
197.0952 C14H13O+ 4 197.0961 -4.41
197.1298 C9H22ClO2+ 4 197.1303 -2.71
198.1002 C13[13]CH13O+ 1 198.1 0.99
199.0717 C7H16ClO4+ 4 199.0732 -7.12
199.113 C11H16FO2+ 4 199.1129 0.8
201.1264 C5H23ClFO4+ 4 201.1263 0.11
203.1051 C7H20ClO4+ 3 203.1045 3.05
207.1173 C16H15+ 4 207.1168 2.45
208.089 C12H13FO2+ 4 208.0894 -1.98
209.0356 C11H10ClO2+ 4 209.0364 -3.71
209.0953 C6H19ClFO4+ 4 209.095 1.35
209.1331 C13H18FO+ 4 209.1336 -2.35
210.1033 C6H20ClFO4+ 4 210.1029 1.85
211.0512 C11H12ClO2+ 4 211.052 -3.78
211.1098 C9H20ClO3+ 4 211.1095 1.1
212.1176 C9H21ClO3+ 4 212.1174 0.91
213.0494 C11H12[37]ClO2+ 1 213.0496 -1.02
213.0653 C11H14ClO2+ 3 213.0677 -11.13
213.0896 C8H18ClO4+ 3 213.0888 3.91
213.126 C15H17O+ 4 213.1274 -6.65
214.1291 C14[13]CH17O+ 1 214.1313 -10.2
215.1071 C14H15O2+ 3 215.1067 1.96
216.1107 C13[13]CH15O2+ 1 216.1106 0.77
219.1157 C8H21ClFO3+ 4 219.1158 -0.2
221.0953 C7H19ClFO4+ 4 221.095 1.03
221.1336 C14H18FO+ 4 221.1336 -0.1
222.1035 C16H14O+ 4 222.1039 -1.66
223.1111 C7H21ClFO4+ 4 223.1107 1.89
224.1175 C10H21ClO3+ 4 224.1174 0.7
225.1264 C16H17O+ 4 225.1274 -4.44
226.1308 C15[13]CH17O+ 1 226.1313 -2.11
227.1041 C9H20ClO4+ 4 227.1045 -1.63
227.143 C16H19O+ 4 227.143 -0.05
228.1466 C15[13]CH19O+ 1 228.1469 -1.37
233.0953 C8H19ClFO4+ 4 233.095 0.98
234.1026 C8H20ClFO4+ 4 234.1029 -0.98
235.1124 C17H15O+ 4 235.1117 2.94
235.1463 C18H19+ 4 235.1481 -7.57
236.1146 C16[13]CH15O+ 1 236.1156 -4.23
236.1566 C17[13]CH19+ 1 236.152 19.31
237.1271 C17H17O+ 4 237.1274 -1.1
238.1296 C16[13]CH17O+ 1 238.1313 -7
239.1078 C13H16FO3+ 3 239.1078 -0.15
239.1434 C17H19O+ 4 239.143 1.44
240.1474 C16[13]CH19O+ 1 240.1469 1.74
241.1221 C16H17O2+ 3 241.1223 -0.67
242.127 C10H23ClO4+ 4 242.1279 -4.06
244.1253 C16H17FO+ 4 244.1258 -2.05
245.131 C10H23ClFO3+ 4 245.1314 -1.64
246.1037 C18H14O+ 4 246.1039 -0.94
246.1398 C19H18+ 4 246.1403 -1.9
247.0523 C14H12ClO2+ 4 247.052 1.07
248.1188 C9H22ClFO4+ 4 248.1185 1.18
249.1263 C18H17O+ 4 249.1274 -4.28
249.161 C13H26ClO2+ 4 249.1616 -2.26
250.1332 C17[13]CH17O+ 1 250.1313 7.73
250.1696 C13H27ClO2+ 4 250.1694 0.96
251.1049 C11H20ClO4+ 4 251.1045 1.62
251.1419 C9H25ClFO4+ 4 251.142 -0.22
252.1492 C12H25ClO3+ 4 252.1487 2.06
253.122 C14H18FO3+ 3 253.1234 -5.64
253.1573 C18H21O+ 4 253.1587 -5.4
254.1312 C13[13]CH18FO3+ 1 254.1274 15.23
254.1579 C17[13]CH21O+ 1 254.1626 -18.52
255.137 C11H24ClO4+ 4 255.1358 5
257.1338 C11H24[37]ClO4+ 1 257.1334 1.7
259.1142 C16H16FO2+ 4 259.1129 4.99
259.146 C14H24ClO2+ 4 259.1459 0.24
260.1187 C10H22ClFO4+ 4 260.1185 0.57
260.155 C11H26ClFO3+ 4 260.1549 0.5
261.1269 C10H23ClFO4+ 4 261.1263 1.98
261.1639 C20H21+ 4 261.1638 0.61
262.1344 C10H24ClFO4+ 4 262.1342 1.02
263.1417 C19H19O+ 4 263.143 -5.07
264.1465 C18[13]CH19O+ 1 264.1469 -1.82
265.1609 C16H22FO2+ 4 265.1598 4.06
267.1374 C18H19O2+ 4 267.138 -1.91
267.1759 C16H24FO2+ 4 267.1755 1.67
268.1382 C16H22ClF+ 2 268.1389 -2.37
271.1071 C14H20ClO3+ 4 271.1095 -9.21
272.1179 C14H21ClO3+ 4 272.1174 2.07
273.1266 C11H23ClFO4+ 4 273.1263 0.88
273.165 C18H22FO+ 4 273.1649 0.17
274.1313 C14H23ClO3+ 4 274.133 -6.17
275.0867 C19H12FO+ 4 275.0867 0.1
275.1425 C11H25ClFO4+ 4 275.142 1.71
276.1507 C20H20O+ 4 276.1509 -0.72
277.1222 C19H17O2+ 4 277.1223 -0.3
277.158 C11H27ClFO4+ 4 277.1576 1.22
278.165 C11H28ClFO4+ 4 278.1655 -1.71
279.1331 C17H21ClF+ 4 279.131 7.56
279.1724 C14H28ClO3+ 4 279.1721 0.75
280.1754 C13[13]CH28ClO3+ 1 280.1761 -2.17
281.1505 C13H26ClO4+ 4 281.1514 -3.38
281.1859 C20H25O+ 2 281.19 -14.46
283.1512 C19H20FO+ 4 283.1493 6.77
285.1024 C18H18ClO+ 3 285.1041 -5.91
286.1355 C21H18O+ 4 286.1352 0.97
287.0913 C20H12FO+ 2 287.0867 16.18
287.1389 C15H24ClO3+ 4 287.1408 -6.84
288.1499 C12H26ClFO4+ 4 288.1498 0.16
289.1588 C21H21O+ 4 289.1587 0.53
291.1391 C17H20FO3+ 3 291.1391 -0.09
291.1737 C21H23O+ 4 291.1743 -2.08
292.1762 C20[13]CH23O+ 1 292.1782 -6.95
293.1509 C14H26ClO4+ 4 293.1514 -1.87
295.1238 C20H20Cl+ 2 295.1248 -3.29
295.1695 C20H23O2+ 4 295.1693 0.83
296.1807 C17H25FO3+ 3 296.1782 8.22
297.1817 C20H25O2+ 3 297.1849 -10.64
299.082 C18H16ClO2+ 3 299.0833 -4.4
301.1581 C22H21O+ 4 301.1587 -2.03
302.1613 C21[13]CH21O+ 1 302.1626 -4.3
303.1158 C15H21ClFO3+ 3 303.1158 0.06
304.1437 C15H25ClO4+ 4 304.1436 0.31
306.1612 C18H23FO3+ 4 306.1626 -4.44
307.1666 C17[13]CH23FO3+ 1 307.1665 0.43
309.1848 C21H25O2+ 3 309.1849 -0.45
311.1198 C20H20ClO+ 2 311.1197 0.11
313.0978 C19H18ClO2+ 3 313.099 -3.77
313.1346 C20H22ClO+ 2 313.1354 -2.37
314.1372 C19H19FO3+ 4 314.1313 18.73
315.1294 C20H22[37]ClO+ 1 315.133 -11.35
319.1699 C22H23O2+ 4 319.1693 2.15
320.1713 C21[13]CH23O2+ 1 320.1732 -5.79
327.1503 C21H24ClO+ 2 327.151 -2.13
328.1555 C20[13]CH24ClO+ 1 328.1549 1.9
329.1308 C20H22ClO2+ 2 329.1303 1.6
330.1351 C19[13]CH22ClO2+ 1 330.1342 2.66
331.1273 C20H22[37]ClO2+ 1 331.1279 -1.84
337.133 C22H22ClO+ 2 337.1354 -6.97
337.1787 C22H25O3+ 3 337.1798 -3.4
338.1824 C20H28ClFO+ 3 338.1807 4.95
339.136 C18H24ClO4+ 3 339.1358 0.69
345.163 C18H27ClFO3+ 2 345.1627 0.78
355.1453 C22H24ClO2+ 2 355.1459 -1.81
356.1472 C21[13]CH24ClO2+ 1 356.1498 -7.32
357.1424 C22H24[37]ClO2+ 1 357.1435 -3.22
373.1592 C22H26ClO3+ 2 373.1565 7.35
374.1585 C21[13]CH26ClO3+ 1 374.1604 -5.03
375.1533 C22H26[37]ClO3+ 1 375.1541 -2.22
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
119.0841 680 38
120.089 300 17
121.0647 2152 122
121.0999 884 50
123.0797 332 18
125.0591 308 17
125.0935 640 36
128.0619 856 48
129.0684 468 26
131.0844 2468 140
132.0567 596 33
133.0408 672 38
133.063 632 35
133.1004 648 36
135.0795 2640 150
136.0852 440 25
137.0582 372 21
137.0952 464 26
141.0684 380 21
143.0239 324 18
143.0604 400 22
143.0843 1920 109
145.0234 392 22
145.0396 388 22
145.063 1524 86
145.1005 1336 76
146.0698 440 25
147.0791 17556 999
148.0833 1552 88
149.0954 1044 59
151.0739 376 21
155.0616 344 19
155.0838 680 38
157.0416 316 17
157.0775 332 18
157.1002 952 54
158.0714 688 39
159.0793 4644 264
160.0834 1104 62
161.0578 316 17
161.095 3616 205
162.0982 388 22
163.0742 484 27
167.061 940 53
167.0867 460 26
169.0407 516 29
169.0613 1056 60
171.0556 4356 247
171.0796 10292 585
171.1156 568 32
172.061 708 40
172.0838 1784 101
173.0348 1128 64
173.0523 1260 71
173.0947 4656 264
174.0986 536 30
175.109 500 28
177.0898 612 34
179.0838 468 26
183.0558 1772 100
183.0806 608 34
183.1158 332 18
185.0359 660 37
185.0527 544 30
185.0723 2272 129
185.0952 4252 241
186.0755 344 19
186.0981 792 45
187.0521 924 52
187.0727 2240 127
187.1108 2372 134
188.0805 308 17
188.118 340 19
189.0473 320 18
189.0898 556 31
193.0755 308 17
193.1019 392 22
195.056 1260 71
195.0815 340 19
195.117 668 38
196.0867 524 29
196.1216 320 18
197.0711 364 20
197.0952 2416 137
197.1298 452 25
198.1002 560 31
199.0717 512 29
199.113 1048 59
201.1264 420 23
203.1051 704 40
207.1173 524 29
208.089 344 19
209.0356 300 17
209.0953 1680 95
209.1331 660 37
210.1033 804 45
211.0512 880 50
211.1098 5996 341
212.1176 3816 217
213.0494 424 24
213.0653 1124 63
213.0896 524 29
213.126 2768 157
214.1291 552 31
215.1071 2240 127
216.1107 308 17
219.1157 680 38
221.0953 1280 72
221.1336 864 49
222.1035 1332 75
223.1111 3752 213
224.1175 1584 90
225.1264 2168 123
226.1308 468 26
227.1041 452 25
227.143 1540 87
228.1466 480 27
233.0953 412 23
234.1026 688 39
235.1124 3220 183
235.1463 1312 74
236.1146 796 45
236.1566 492 27
237.1271 8280 471
238.1296 2084 118
239.1078 500 28
239.1434 5280 300
240.1474 1472 83
241.1221 740 42
242.127 308 17
244.1253 380 21
245.131 688 39
246.1037 348 19
246.1398 336 19
247.0523 304 17
248.1188 1072 61
249.1263 2568 146
249.161 488 27
250.1332 700 39
250.1696 1016 57
251.1049 356 20
251.1419 1356 77
252.1492 1376 78
253.122 2156 122
253.1573 1820 103
254.1312 352 20
254.1579 344 19
255.137 1088 61
257.1338 396 22
259.1142 484 27
259.146 556 31
260.1187 712 40
260.155 468 26
261.1269 972 55
261.1639 840 47
262.1344 1396 79
263.1417 7504 427
264.1465 1564 88
265.1609 408 23
267.1374 1220 69
267.1759 688 39
268.1382 452 25
271.1071 352 20
272.1179 444 25
273.1266 700 39
273.165 452 25
274.1313 476 27
275.0867 380 21
275.1425 1336 76
276.1507 1244 70
277.1222 372 21
277.158 4152 236
278.165 8452 480
279.1331 356 20
279.1724 4172 237
280.1754 696 39
281.1505 588 33
281.1859 332 18
283.1512 396 22
285.1024 524 29
286.1355 948 53
287.0913 304 17
287.1389 452 25
288.1499 1396 79
289.1588 760 43
291.1391 448 25
291.1737 2484 141
292.1762 832 47
293.1509 460 26
295.1238 504 28
295.1695 820 46
296.1807 1336 76
297.1817 796 45
299.082 300 17
301.1581 3088 175
302.1613 872 49
303.1158 416 23
304.1437 448 25
306.1612 1592 90
307.1666 424 24
309.1848 700 39
311.1198 412 23
313.0978 768 43
313.1346 1420 80
314.1372 644 36
315.1294 504 28
319.1699 2324 132
320.1713 816 46
327.1503 1272 72
328.1555 460 26
329.1308 2168 123
330.1351 564 32
331.1273 624 35
337.133 1292 73
337.1787 1756 99
338.1824 720 40
339.136 812 46
345.163 564 32
355.1453 3392 193
356.1472 988 56
357.1424 1112 63
373.1592 3076 175
374.1585 860 48
375.1533 1204 68
//
