ACCESSION: MSBNK-Athens_Univ-AU239905
RECORD_TITLE: Clobetasol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.478 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$FOCUSED_ION: BASE_PEAK 311.2003
MS$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: splash10-00dj-0960000000-d9eeaff26495b232e8bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 ClFH13O3+ 4 115.0532 0.62
116.0595 C3H13ClO2+ 3 116.0599 -3.49
117.069 ClFH15O3+ 4 117.0688 1.36
119.0844 ClFH17O3+ 4 119.0845 -0.32
121.0638 C8H9O+ 3 121.0648 -7.85
128.061 CH14ClFO3+ 4 128.061 -0.34
129.0684 CH15ClFO3+ 4 129.0688 -3.2
130.076 C4H15ClO2+ 4 130.0755 3.48
131.0468 C3H12ClO3+ 3 131.0469 -1.02
131.0844 C10H11+ 4 131.0855 -8.55
132.0557 ClFH14O4+ 4 132.0559 -1.37
132.0906 C9[13]CH11+ 1 132.0894 9.04
133.0634 ClFH15O4+ 4 133.0637 -2.87
133.1021 C7H14FO+ 4 133.1023 -1.98
135.0793 ClFH17O4+ 4 135.0794 -0.64
136.0831 C3H17ClO3+ 1 136.0861 -21.55
141.0692 C2H15ClFO3+ 4 141.0688 2.42
142.0765 C2H16ClFO3+ 4 142.0767 -0.84
143.0844 C2H17ClFO3+ 4 143.0845 -0.44
144.0565 C10H8O+ 4 144.057 -3.07
144.0902 C5H17ClO2+ 3 144.0912 -6.33
145.0635 CH15ClFO4+ 4 145.0637 -1.97
145.101 C11H13+ 4 145.1012 -0.93
146.0712 CH16ClFO4+ 4 146.0716 -2.33
147.079 C10H11O+ 4 147.0804 -9.56
148.083 C9[13]CH11O+ 1 148.0843 -8.93
152.0634 C9H9FO+ 4 152.0632 1.1
153.0689 C3H15ClFO3+ 4 153.0688 0.64
154.0764 C3H16ClFO3+ 4 154.0767 -1.55
155.0593 C9H12Cl+ 1 155.0622 -19
155.0843 C3H17ClFO3+ 4 155.0845 -1.03
156.0894 C6H17ClO2+ 2 156.0912 -11.4
157.0626 C5H14ClO3+ 4 157.0626 -0.07
157.0994 C6H18ClO2+ 4 157.099 2.53
158.071 C2H16ClFO4+ 4 158.0716 -3.45
159.0791 C11H11O+ 4 159.0804 -8.16
160.0857 C10[13]CH11O+ 1 160.0843 8.74
161.0957 C11H13O+ 4 161.0961 -2.42
165.068 C7H14ClO2+ 4 165.0677 1.69
166.0757 C7H15ClO2+ 4 166.0755 0.95
167.062 C7H14[37]ClO2+ 1 167.0653 -19.44
167.0843 C4H17ClFO3+ 4 167.0845 -0.98
168.0908 C7H17ClO2+ 4 168.0912 -2.11
169.0638 C3H15ClFO4+ 4 169.0637 0.16
169.1035 C10H14FO+ 3 169.1023 7.15
170.0699 C6H15ClO3+ 4 170.0704 -3.06
170.1052 C7H19ClO2+ 3 170.1068 -9.6
171.0567 C9H12ClO+ 3 171.0571 -2.44
171.0795 C3H17ClFO4+ 4 171.0794 0.41
172.085 C6H17ClO3+ 3 172.0861 -6.31
173.0948 C3H19ClFO4+ 4 173.095 -1.43
175.1107 C3H21ClFO4+ 4 175.1107 -0.23
178.075 C8H15ClO2+ 4 178.0755 -2.72
179.0833 C8H16ClO2+ 4 179.0833 -0.21
180.0915 C8H17ClO2+ 4 180.0912 2.06
181.0641 C4H15ClFO4+ 4 181.0637 2.08
181.1011 C14H13+ 4 181.1012 -0.38
182.0712 C4H16ClFO4+ 4 182.0716 -2.09
183.0789 C4H17ClFO4+ 4 183.0794 -2.66
183.1143 C8H20ClO2+ 4 183.1146 -1.99
184.0861 C7H17ClO3+ 4 184.0861 0.23
185.0943 C10H14FO2+ 4 185.0972 -16.05
186.101 C9[13]CH14FO2+ 1 186.1011 -0.5
187.0716 C6H16ClO4+ 3 187.0732 -8.6
187.1119 C13H15O+ 4 187.1117 0.98
189.0699 C15H9+ 4 189.0699 -0.07
190.0765 C6H16ClFO3+ 4 190.0767 -0.82
191.0837 C9H16ClO2+ 4 191.0833 2.15
192.0919 C6H18ClFO3+ 4 192.0923 -2.1
193.0997 C6H19ClFO3+ 4 193.1001 -2.06
194.0724 C14H10O+ 4 194.0726 -0.87
194.105 C9H19ClO2+ 3 194.1068 -9.29
195.0793 C5H17ClFO4+ 4 195.0794 -0.47
195.1175 C12H16FO+ 4 195.118 -2.2
196.087 C5H18ClFO4+ 4 196.0872 -1.18
196.125 C15H16+ 4 196.1247 1.89
197.0951 C5H19ClFO4+ 4 197.095 0.41
197.1335 C12H18FO+ 4 197.1336 -0.74
198.1023 C5H20ClFO4+ 4 198.1029 -2.79
199.1115 C14H15O+ 4 199.1117 -1.05
202.0753 C10H15ClO2+ 4 202.0755 -0.8
203.0854 C16H11+ 4 203.0855 -0.76
204.0931 C16H12+ 4 204.0934 -1.09
205.0992 C10H18ClO2+ 4 205.099 1.03
206.1092 C16H14+ 4 206.109 1.08
207.0797 C6H17ClFO4+ 4 207.0794 1.49
207.1147 C10H20ClO2+ 4 207.1146 0.18
208.0883 C15H12O+ 4 208.0883 0.14
209.0955 C6H19ClFO4+ 4 209.095 1.98
209.1316 C7H23ClFO3+ 4 209.1314 0.91
210.1008 C9H19ClO3+ 4 210.1017 -4.37
211.1116 C15H15O+ 4 211.1117 -0.61
212.1167 C9H21ClO3+ 4 212.1174 -3.07
213.1257 C9H22ClO3+ 4 213.1252 2.23
215.0862 C14H12FO+ 4 215.0867 -2.39
215.1073 C11H16FO3+ 3 215.1078 -2.5
216.0916 C11H17ClO2+ 4 216.0912 2.09
217.0982 C11H18ClO2+ 4 217.099 -3.57
218.1064 C11H19ClO2+ 4 218.1068 -1.78
219.0802 C16H11O+ 4 219.0804 -1.2
219.1152 C8H21ClFO3+ 4 219.1158 -2.52
220.0826 C10H17ClO3+ 2 220.0861 -15.76
220.1232 C8H22ClFO3+ 4 220.1236 -1.78
221.0946 C7H19ClFO4+ 4 221.095 -2.19
221.1307 C11H22ClO2+ 4 221.1303 2.09
222.1034 C7H20ClFO4+ 4 222.1029 2.21
223.11 C10H20ClO3+ 4 223.1095 1.88
224.1183 C7H22ClFO4+ 4 224.1185 -1.1
225.1266 C7H23ClFO4+ 4 225.1263 1.27
229.1014 C18H13+ 4 229.1012 0.91
230.1087 C18H14+ 4 230.109 -1.13
231.1179 C15H16FO+ 4 231.118 -0.5
232.1251 C18H16+ 4 232.1247 1.86
233.0951 C8H19ClFO4+ 4 233.095 0.15
234.1034 C8H20ClFO4+ 4 234.1029 2.1
235.1102 C8H21ClFO4+ 4 235.1107 -2.03
235.1469 C18H19+ 4 235.1481 -5.26
236.1185 C8H22ClFO4+ 4 236.1185 -0.28
236.1557 C17[13]CH19+ 1 236.152 15.63
237.1272 C17H17O+ 4 237.1274 -0.86
238.131 C16[13]CH17O+ 1 238.1313 -1.18
239.1422 C8H25ClFO4+ 4 239.142 0.96
243.114 C13H20ClO2+ 4 243.1146 -2.63
244.1224 C13H21ClO2+ 4 244.1225 -0.32
245.093 C12H18ClO3+ 4 245.0939 -3.82
245.1349 C16H18FO+ 4 245.1336 5.32
246.1 C12H19ClO3+ 4 246.1017 -7.15
247.1125 C15H16FO2+ 4 247.1129 -1.46
248.1179 C12H21ClO3+ 4 248.1174 2.09
249.1232 C12H22ClO3+ 4 249.1252 -8.04
249.1625 C10H27ClFO3+ 4 249.1627 -0.92
250.1315 C12H23ClO3+ 4 250.133 -6.29
250.1692 C13H27ClO2+ 4 250.1694 -0.92
251.1404 C12H24ClO3+ 4 251.1408 -1.75
251.1766 C13H28ClO2+ 4 251.1772 -2.71
252.1515 C15H21FO2+ 4 252.152 -1.85
257.1296 C14H22ClO2+ 4 257.1303 -2.76
258.1057 C16H15FO2+ 4 258.1051 2.38
258.14 C20H18+ 4 258.1403 -1.31
259.1106 C10H21ClFO4+ 4 259.1107 -0.31
259.1482 C20H19+ 4 259.1481 0.22
260.1209 C16H17FO2+ 4 260.1207 0.68
260.1535 C14H25ClO2+ 4 260.1538 -1.1
261.1256 C13H22ClO3+ 4 261.1252 1.72
261.1676 C17H22FO+ 4 261.1649 10.31
262.1331 C13H23ClO3+ 4 262.133 0.41
263.1419 C16H20FO2+ 4 263.1442 -8.52
264.1491 C15[13]CH20FO2+ 1 264.1481 3.75
271.1134 C17H16FO2+ 4 271.1129 1.83
273.1277 C20H17O+ 4 273.1274 1.24
274.1323 C14H23ClO3+ 4 274.133 -2.54
276.1491 C14H25ClO3+ 4 276.1487 1.64
277.1175 C17H19ClF+ 4 277.1154 7.67
277.1578 C11H27ClFO4+ 4 277.1576 0.55
278.1638 C14H27ClO3+ 4 278.1643 -1.9
279.1722 C14H28ClO3+ 4 279.1721 0.14
281.1563 C16H22FO3+ 3 281.1547 5.51
287.1407 C15H24ClO3+ 4 287.1408 -0.59
291.1401 C17H20FO3+ 3 291.1391 3.43
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
115.0532 996 115
116.0595 348 40
117.069 572 66
119.0844 1376 160
121.0638 3348 389
128.061 2428 282
129.0684 1532 178
130.076 556 64
131.0468 568 66
131.0844 1736 202
132.0557 1176 136
132.0906 336 39
133.0634 540 62
133.1021 400 46
135.0793 1384 161
136.0831 504 58
141.0692 1088 126
142.0765 1280 149
143.0844 2360 274
144.0565 756 88
144.0902 548 63
145.0635 3108 361
145.101 1136 132
146.0712 644 74
147.079 8580 999
148.083 1128 131
152.0634 308 35
153.0689 624 72
154.0764 540 62
155.0593 744 86
155.0843 1152 134
156.0894 644 74
157.0626 660 76
157.0994 924 107
158.071 1520 176
159.0791 4036 469
160.0857 756 88
161.0957 1708 198
165.068 1112 129
166.0757 440 51
167.062 320 37
167.0843 892 103
168.0908 476 55
169.0638 656 76
169.1035 564 65
170.0699 596 69
170.1052 392 45
171.0567 384 44
171.0795 4736 551
172.085 1116 129
173.0948 1620 188
175.1107 364 42
178.075 1008 117
179.0833 1644 191
180.0915 564 65
181.0641 740 86
181.1011 892 103
182.0712 1404 163
183.0789 1388 161
183.1143 544 63
184.0861 916 106
185.0943 1692 197
186.101 324 37
187.0716 424 49
187.1119 384 44
189.0699 432 50
190.0765 488 56
191.0837 732 85
192.0919 392 45
193.0997 1516 176
194.0724 444 51
194.105 804 93
195.0793 1580 183
195.1175 624 72
196.087 1628 189
196.125 312 36
197.0951 2312 269
197.1335 368 42
198.1023 924 107
199.1115 868 101
202.0753 352 40
203.0854 524 61
204.0931 712 82
205.0992 1056 122
206.1092 520 60
207.0797 792 92
207.1147 848 98
208.0883 1540 179
209.0955 2608 303
209.1316 492 57
210.1008 1192 138
211.1116 1892 220
212.1167 1592 185
213.1257 788 91
215.0862 500 58
215.1073 356 41
216.0916 416 48
217.0982 524 61
218.1064 416 48
219.0802 384 44
219.1152 956 111
220.0826 500 58
220.1232 368 42
221.0946 1660 193
221.1307 692 80
222.1034 2884 335
223.11 2824 328
224.1183 980 114
225.1266 484 56
229.1014 400 46
230.1087 656 76
231.1179 464 54
232.1251 424 49
233.0951 1096 127
234.1034 776 90
235.1102 1776 206
235.1469 1452 169
236.1185 672 78
236.1557 480 55
237.1272 2632 306
238.131 544 63
239.1422 704 81
243.114 316 36
244.1224 420 48
245.093 468 54
245.1349 796 92
246.1 408 47
247.1125 1460 169
248.1179 2500 291
249.1232 1136 132
249.1625 372 43
250.1315 700 81
250.1692 356 41
251.1404 324 37
251.1766 300 34
252.1515 608 70
257.1296 324 37
258.1057 400 46
258.14 340 39
259.1106 540 62
259.1482 384 44
260.1209 544 63
260.1535 304 35
261.1256 1304 151
261.1676 408 47
262.1331 824 95
263.1419 5116 595
264.1491 1012 117
271.1134 468 54
273.1277 680 79
274.1323 384 44
276.1491 360 41
277.1175 328 38
277.1578 844 98
278.1638 560 65
279.1722 312 36
281.1563 420 48
287.1407 532 61
291.1401 780 90
//
