ACCESSION: MSBNK-Athens_Univ-AU239904
RECORD_TITLE: Clobetasol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.477 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$FOCUSED_ION: BASE_PEAK 311.2005
MS$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: splash10-022a-0890000000-50e1ee0b7547a6f086d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0526 C3H12ClO2+ 4 115.052 4.91
119.0851 C9H11+ 4 119.0855 -3.33
121.064 C8H9O+ 3 121.0648 -6.36
121.1012 C9H13+ 4 121.1012 0.22
122.068 C7[13]CH9O+ 1 122.0687 -5.63
125.0604 C4H10FO3+ 3 125.0608 -3.97
125.0958 C8H13O+ 3 125.0961 -2.45
128.0613 CH14ClFO3+ 4 128.061 2.51
129.0688 CH15ClFO3+ 4 129.0688 -0.17
131.0846 CH17ClFO3+ 4 131.0845 0.73
132.0543 C3H13ClO3+ 3 132.0548 -3.5
132.0901 C4H17ClO2+ 3 132.0912 -7.91
133.0644 C9H9O+ 4 133.0648 -3.31
133.1 CH19ClFO3+ 4 133.1001 -0.74
135.021 C5H8ClO2+ 4 135.0207 2.02
135.0796 ClFH17O4+ 4 135.0794 1.75
136.0828 C3H17ClO3+ 1 136.0861 -24.41
141.0701 C11H9+ 4 141.0699 1.49
142.0768 C2H16ClFO3+ 4 142.0767 1.33
143.0634 C5H13ClFO+ 2 143.0633 0.04
143.0841 C2H17ClFO3+ 4 143.0845 -2.55
144.0562 CH14ClFO4+ 4 144.0559 2.26
145.0642 CH15ClFO4+ 4 145.0637 2.84
145.1002 C2H19ClFO3+ 4 145.1001 0.63
146.0698 C4H15ClO3+ 3 146.0704 -4.1
147.0798 C10H11O+ 4 147.0804 -4.6
148.0826 C9[13]CH11O+ 1 148.0843 -11.89
149.0941 C4H18ClO3+ 4 149.0939 1.66
151.0751 C9H11O2+ 3 151.0754 -1.78
155.0602 C9H12Cl+ 2 155.0622 -12.83
155.0841 C3H17ClFO3+ 4 155.0845 -2.56
156.0891 C6H17ClO2+ 2 156.0912 -12.96
157.1001 C3H19ClFO3+ 4 157.1001 0.02
158.0727 C11H10O+ 4 158.0726 0.82
159.0795 C11H11O+ 4 159.0804 -5.79
160.0824 C10[13]CH11O+ 1 160.0843 -12.21
161.0947 C11H13O+ 4 161.0961 -8.38
162.0988 C10[13]CH13O+ 1 162.1 -7.64
165.0701 C13H9+ 4 165.0699 1.23
166.0743 C7H15ClO2+ 3 166.0755 -7.44
167.0612 C10H12Cl+ 2 167.0622 -6.3
167.0842 C4H17ClFO3+ 4 167.0845 -1.57
169.041 C9H10ClO+ 3 169.0415 -2.99
169.0642 C3H15ClFO4+ 4 169.0637 2.58
169.0993 C7H18ClO2+ 4 169.099 2.16
171.056 C9H12ClO+ 2 171.0571 -6.48
171.0788 C12H11O+ 4 171.0804 -9.71
172.0829 C11[13]CH11O+ 1 172.0843 -8.14
173.0525 C9H12[37]ClO+ 1 173.0547 -12.62
173.0948 C12H13O+ 4 173.0961 -7.6
174.0999 C11[13]CH13O+ 1 174.1 -0.41
175.0341 C8H9ClFO+ 2 175.032 11.83
175.1093 C6H20ClO3+ 4 175.1095 -1.34
178.0788 C11H11FO+ 4 178.0788 -0.51
179.0866 C11H12FO+ 4 179.0867 -0.16
181.0639 C4H15ClFO4+ 4 181.0637 0.9
181.1003 C5H19ClFO3+ 4 181.1001 1.11
182.0717 C4H16ClFO4+ 4 182.0716 0.95
182.1064 C8H19ClO2+ 4 182.1068 -2.51
183.058 C7H13ClFO2+ 3 183.0583 -1.62
183.08 C13H11O+ 4 183.0804 -2.5
183.1147 C8H20ClO2+ 4 183.1146 0.44
184.0875 C4H18ClFO4+ 4 184.0872 1.32
185.0714 C10H14ClO+ 2 185.0728 -7.54
185.0947 C4H19ClFO4+ 4 185.095 -1.6
186.0985 C7H19ClO3+ 2 186.1017 -17.39
187.0521 C9H12ClO2+ 4 187.052 0.24
187.0746 C12H11O2+ 3 187.0754 -4.03
187.1108 C4H21ClFO4+ 4 187.1107 0.35
189.0898 C6H18ClO4+ 3 189.0888 5.05
191.0852 C15H11+ 4 191.0855 -1.78
192.0902 C9H17ClO2+ 4 192.0912 -5.25
193.0992 C9H18ClO2+ 4 193.099 1.32
194.1066 C9H19ClO2+ 4 194.1068 -1.31
195.0536 C11H12ClO+ 2 195.0571 -17.96
195.078 C8H16ClO3+ 4 195.0782 -1.25
195.1156 C6H21ClFO3+ 4 195.1158 -1.14
196.0872 C5H18ClFO4+ 4 196.0872 0.04
197.0954 C5H19ClFO4+ 4 197.095 1.91
197.1353 C12H18FO+ 3 197.1336 8.34
198.0991 C8H19ClO3+ 3 198.1017 -13.15
199.1099 C8H20ClO3+ 4 199.1095 1.99
200.1192 C14H16O+ 4 200.1196 -1.92
204.0914 C10H17ClO2+ 4 204.0912 1.31
205.0993 C10H18ClO2+ 4 205.099 1.36
206.1076 C7H20ClFO3+ 4 206.108 -1.58
207.0868 C12H12FO2+ 1 207.0816 24.97
207.1155 C7H21ClFO3+ 4 207.1158 -1.55
208.0864 C9H17ClO3+ 4 208.0861 1.59
209.0943 C9H18ClO3+ 4 209.0939 1.78
209.1308 C10H22ClO2+ 4 209.1303 2.51
210.1039 C15H14O+ 4 210.1039 -0.3
210.1357 C10H23ClO2+ 3 210.1381 -11.64
211.1106 C6H21ClFO4+ 4 211.1107 -0.4
212.1182 C6H22ClFO4+ 4 212.1185 -1.3
213.1256 C9H22ClO3+ 4 213.1252 2
214.1263 C8[13]CH22ClO3+ 1 214.1291 -12.92
215.106 C14H15O2+ 3 215.1067 -3.13
217.101 C17H13+ 4 217.1012 -1.03
219.0789 C7H17ClFO4+ 4 219.0794 -2.42
219.116 C8H21ClFO3+ 4 219.1158 0.97
220.0901 C13H13FO2+ 4 220.0894 2.98
220.1211 C11H21ClO2+ 4 220.1225 -5.96
221.0955 C7H19ClFO4+ 4 221.095 2.25
221.131 C8H23ClFO3+ 4 221.1314 -1.83
222.1031 C7H20ClFO4+ 4 222.1029 1.04
223.1102 C7H21ClFO4+ 4 223.1107 -2.27
224.1169 C10H21ClO3+ 4 224.1174 -2.26
225.1271 C16H17O+ 4 225.1274 -1.21
226.1338 C7H24ClFO4+ 4 226.1342 -1.44
227.144 C13H20FO2+ 4 227.1442 -0.85
230.1077 C9H20ClFO3+ 4 230.108 -0.97
231.1146 C12H20ClO2+ 4 231.1146 -0.01
232.1236 C9H22ClFO3+ 4 232.1236 0.04
233.0964 C17H13O+ 4 233.0961 1.42
233.1296 C12H22ClO2+ 4 233.1303 -2.95
234.1037 C17H14O+ 4 234.1039 -1.03
235.11 C11H20ClO3+ 4 235.1095 1.82
235.1482 C18H19+ 4 235.1481 0.31
236.1163 C11H21ClO3+ 4 236.1174 -4.66
236.1549 C15H21FO+ 4 236.1571 -9.44
237.1259 C17H17O+ 4 237.1274 -6.15
237.1609 C14[13]CH21FO+ 1 237.161 -0.42
238.131 C16[13]CH17O+ 1 238.1313 -1.32
239.143 C14H20FO2+ 4 239.1442 -4.85
240.1533 C13[13]CH20FO2+ 1 240.1481 21.69
244.1257 C16H17FO+ 4 244.1258 -0.31
245.094 C12H18ClO3+ 4 245.0939 0.58
245.1334 C16H18FO+ 4 245.1336 -0.83
246.1026 C9H20ClFO4+ 4 246.1029 -0.97
247.1098 C12H20ClO3+ 4 247.1095 0.94
248.1183 C9H22ClFO4+ 4 248.1185 -0.81
249.128 C15H18FO2+ 4 249.1285 -1.96
250.133 C12H23ClO3+ 4 250.133 -0.2
250.1702 C10H28ClFO3+ 4 250.1706 -1.48
251.1398 C12H24ClO3+ 4 251.1408 -4.12
252.1488 C12H25ClO3+ 4 252.1487 0.39
253.1226 C17H17O2+ 3 253.1223 1.21
253.1591 C18H21O+ 4 253.1587 1.52
254.1573 C17[13]CH21O+ 1 254.1626 -20.98
255.1368 C11H24ClO4+ 4 255.1358 4.11
257.1297 C14H22ClO2+ 4 257.1303 -2.1
258.1379 C14H23ClO2+ 4 258.1381 -0.88
259.1084 C13H20ClO3+ 4 259.1095 -4.48
259.1463 C14H24ClO2+ 4 259.1459 1.28
260.1163 C13H21ClO3+ 4 260.1174 -4.14
260.1539 C14H25ClO2+ 4 260.1538 0.63
261.1272 C19H17O+ 4 261.1274 -0.55
261.1661 C20H21+ 4 261.1638 8.71
262.1357 C19H18O+ 4 262.1352 2.02
262.1677 C19[13]CH21+ 1 262.1677 -0.09
263.1428 C16H20FO2+ 4 263.1442 -5.31
264.148 C15[13]CH20FO2+ 1 264.1481 -0.33
265.1556 C13H26ClO3+ 4 265.1565 -3.28
267.1364 C12H24ClO4+ 4 267.1358 2.5
269.1525 C12H26ClO4+ 4 269.1514 3.98
271.1118 C20H15O+ 4 271.1117 0.32
273.1275 C20H17O+ 4 273.1274 0.39
274.1313 C19[13]CH17O+ 1 274.1313 0
275.1398 C14H24ClO3+ 4 275.1408 -3.72
276.1502 C11H26ClFO4+ 4 276.1498 1.39
277.1216 C19H17O2+ 4 277.1223 -2.42
277.1583 C20H21O+ 4 277.1587 -1.37
278.1663 C20H22O+ 4 278.1665 -0.67
279.1694 C14H28ClO3+ 4 279.1721 -9.92
281.1531 C19H21O2+ 4 281.1536 -1.91
286.1364 C18H19FO2+ 4 286.1364 0.3
287.1402 C15H24ClO3+ 4 287.1408 -2.36
288.1495 C12H26ClFO4+ 4 288.1498 -1.03
289.1548 C15H26ClO3+ 4 289.1565 -5.99
291.1376 C20H19O2+ 4 291.138 -1.15
291.1742 C21H23O+ 4 291.1743 -0.51
292.1423 C14H25ClO4+ 4 292.1436 -4.41
296.1746 C14H29ClO4+ 4 296.1749 -1.05
301.1596 C19H22FO2+ 4 301.1598 -0.8
306.1641 C18H23FO3+ 3 306.1626 4.88
319.1703 C19H24FO3+ 3 319.1704 -0.23
320.1708 C20H26ClF+ 4 320.1702 2.07
355.1476 C19H25ClFO3+ 2 355.1471 1.55
373.1581 C19H27ClFO4+ 2 373.1576 1.13
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
115.0526 380 29
119.0851 1460 113
121.064 3704 288
121.1012 400 31
122.068 356 27
125.0604 392 30
125.0958 316 24
128.0613 1064 82
129.0688 728 56
131.0846 2064 160
132.0543 856 66
132.0901 340 26
133.0644 464 36
133.1 736 57
135.021 348 27
135.0796 2124 165
136.0828 400 31
141.0701 708 55
142.0768 548 42
143.0634 344 26
143.0841 2260 176
144.0562 300 23
145.0642 2208 172
145.1002 1144 89
146.0698 684 53
147.0798 12812 999
148.0826 1624 126
149.0941 604 47
151.0751 480 37
155.0602 448 34
155.0841 624 48
156.0891 372 29
157.1001 1100 85
158.0727 684 53
159.0795 4968 387
160.0824 780 60
161.0947 2520 196
162.0988 480 37
165.0701 376 29
166.0743 344 26
167.0612 676 52
167.0842 620 48
169.041 344 26
169.0642 844 65
169.0993 668 52
171.056 1692 131
171.0788 6892 537
172.0829 1208 94
173.0525 560 43
173.0948 3096 241
174.0999 380 29
175.0341 348 27
175.1093 528 41
178.0788 472 36
179.0866 676 52
181.0639 352 27
181.1003 692 53
182.0717 484 37
182.1064 336 26
183.058 916 71
183.08 736 57
183.1147 684 53
184.0875 380 29
185.0714 964 75
185.0947 2400 187
186.0985 636 49
187.0521 400 31
187.0746 1168 91
187.1108 808 63
189.0898 332 25
191.0852 604 47
192.0902 312 24
193.0992 1200 93
194.1066 492 38
195.0536 556 43
195.078 868 67
195.1156 592 46
196.0872 1652 128
197.0954 2608 203
197.1353 312 24
198.0991 1060 82
199.1099 744 58
200.1192 352 27
204.0914 764 59
205.0993 620 48
206.1076 436 33
207.0868 320 24
207.1155 660 51
208.0864 1584 123
209.0943 2280 177
209.1308 920 71
210.1039 1300 101
210.1357 380 29
211.1106 3564 277
212.1182 3516 274
213.1256 2216 172
214.1263 304 23
215.106 728 56
217.101 580 45
219.0789 328 25
219.116 936 72
220.0901 380 29
220.1211 480 37
221.0955 1196 93
221.131 488 38
222.1031 2732 213
223.1102 3400 265
224.1169 1652 128
225.1271 1064 82
226.1338 368 28
227.144 644 50
230.1077 480 37
231.1146 688 53
232.1236 376 29
233.0964 584 45
233.1296 360 28
234.1037 868 67
235.11 2048 159
235.1482 1036 80
236.1163 812 63
236.1549 1088 84
237.1259 4856 378
237.1609 324 25
238.131 1148 89
239.143 2572 200
240.1533 312 24
244.1257 556 43
245.094 388 30
245.1334 640 49
246.1026 616 48
247.1098 652 50
248.1183 1612 125
249.128 1524 118
250.133 916 71
250.1702 1012 78
251.1398 780 60
252.1488 1272 99
253.1226 628 48
253.1591 1100 85
254.1573 304 23
255.1368 316 24
257.1297 308 24
258.1379 460 35
259.1084 520 40
259.1463 440 34
260.1163 748 58
260.1539 776 60
261.1272 892 69
261.1661 752 58
262.1357 1228 95
262.1677 308 24
263.1428 7276 567
264.148 1316 102
265.1556 320 24
267.1364 304 23
269.1525 308 24
271.1118 348 27
273.1275 956 74
274.1313 300 23
275.1398 648 50
276.1502 896 69
277.1216 420 32
277.1583 1692 131
278.1663 2728 212
279.1694 1568 122
281.1531 552 43
286.1364 724 56
287.1402 388 30
288.1495 784 61
289.1548 644 50
291.1376 656 51
291.1742 548 42
292.1423 448 34
296.1746 492 38
301.1596 1004 78
306.1641 732 57
319.1703 432 33
320.1708 344 26
355.1476 480 37
373.1581 308 24
//
