ACCESSION: MSBNK-Athens_Univ-AU239902
RECORD_TITLE: Clobetasol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.443 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: splash10-00di-0569000000-1f277fbd05852fc9ff3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0849 ClFH17O3+ 4 119.0845 3.45
121.0643 C8H9O+ 3 121.0648 -3.79
121.1009 C9H13+ 4 121.1012 -2.01
125.0589 C7H9O2+ 3 125.0597 -6.4
131.0845 CH17ClFO3+ 4 131.0845 0
133.0399 C6H10ClO+ 2 133.0415 -11.84
133.0648 C9H9O+ 4 133.0648 -0.28
133.0995 C4H18ClO2+ 4 133.099 3.95
135.0365 C6H10[37]ClO+ 1 135.0391 -18.8
135.08 C9H11O+ 4 135.0804 -3.15
137.0958 C9H13O+ 4 137.0961 -1.8
143.0224 C7H8ClO+ 1 143.0258 -24.12
143.0852 C11H11+ 4 143.0855 -2.36
145.0612 C4H14ClO3+ 3 145.0626 -9.67
145.1004 C2H19ClFO3+ 4 145.1001 1.56
147.0791 C10H11O+ 4 147.0804 -8.9
148.0832 C9[13]CH11O+ 1 148.0843 -7.85
149.0953 CH19ClFO4+ 4 149.095 1.85
157.1001 C3H19ClFO3+ 4 157.1001 0
159.0787 C11H11O+ 4 159.0804 -10.79
160.0817 C10[13]CH11O+ 1 160.0843 -16.73
161.0946 C2H19ClFO4+ 4 161.095 -2.47
162.0977 C5H19ClO3+ 1 162.1017 -24.91
163.0745 C10H11O2+ 3 163.0754 -5.37
165.0696 C13H9+ 4 165.0699 -1.52
167.0617 C10H12Cl+ 2 167.0622 -2.76
169.0649 C12H9O+ 4 169.0648 0.56
169.0779 C10H14Cl+ 2 169.0779 0.27
171.0557 C9H12ClO+ 2 171.0571 -8.37
171.0791 C12H11O+ 4 171.0804 -7.9
172.0596 C8[13]CH12ClO+ 1 172.061 -8.31
172.0824 C11[13]CH11O+ 1 172.0843 -11.39
173.0351 C8H10ClO2+ 3 173.0364 -7.28
173.0539 C9H12[37]ClO+ 1 173.0547 -4.74
173.0943 C12H13O+ 4 173.0961 -10.5
174.0993 C11[13]CH13O+ 1 174.1 -4.1
175.0315 C8H10[37]ClO2+ 1 175.034 -13.99
175.1106 C3H21ClFO4+ 4 175.1107 -0.31
177.0905 C11H13O2+ 3 177.091 -2.96
183.0555 C10H12ClO+ 2 183.0571 -8.69
185.0545 C10H12[37]ClO+ 1 185.0547 -1.16
185.0715 C10H14ClO+ 3 185.0728 -6.86
185.0952 C4H19ClFO4+ 4 185.095 1.07
186.0754 C9[13]CH14ClO+ 1 186.0767 -6.79
187.0499 C6H13ClFO3+ 3 187.0532 -17.4
187.0725 C6H16ClO4+ 4 187.0732 -3.77
187.1118 C13H15O+ 4 187.1117 0.56
188.0762 C5[13]CH16ClO4+ 1 188.0771 -4.86
188.114 C12[13]CH15O+ 1 188.1156 -8.98
189.0503 C6H13[37]ClFO3+ 1 189.0508 -2.64
189.0895 C6H18ClO4+ 3 189.0888 3.65
193.076 C12H14Cl+ 2 193.0779 -9.39
195.056 C11H12ClO+ 3 195.0571 -5.94
195.115 C9H20ClO2+ 4 195.1146 2.06
196.1267 C12H17FO+ 4 196.1258 4.65
197.0708 C11H14ClO+ 2 197.0728 -10.06
197.094 C14H13O+ 4 197.0961 -10.42
198.1004 C13[13]CH13O+ 1 198.1 1.94
199.0717 C7H16ClO4+ 4 199.0732 -7.51
199.1096 C8H20ClO3+ 4 199.1095 0.02
201.1265 C5H23ClFO4+ 4 201.1263 0.91
203.1053 C7H20ClO4+ 3 203.1045 4.12
209.073 C12H14ClO+ 3 209.0728 1.25
209.0944 C9H18ClO3+ 4 209.0939 2.16
210.0978 C9H19ClO3+ 2 210.1017 -18.52
210.1067 C6H20ClFO4+ 4 210.1029 18.45
211.0512 C11H12ClO2+ 4 211.052 -3.89
211.1108 C6H21ClFO4+ 4 211.1107 0.58
212.1158 C9H21ClO3+ 4 212.1174 -7.2
213.067 C11H14ClO2+ 4 213.0677 -3.36
213.0893 C8H18ClO4+ 4 213.0888 2.32
213.1259 C15H17O+ 4 213.1274 -7.1
214.068 C10[13]CH14ClO2+ 1 214.0716 -16.55
214.1312 C14[13]CH17O+ 1 214.1313 -0.44
215.0665 C11H14[37]ClO2+ 1 215.0653 5.61
215.0827 C11H16ClO2+ 4 215.0833 -2.86
215.1066 C14H15O2+ 3 215.1067 -0.16
215.1422 C6H25ClFO4+ 4 215.142 0.96
221.0939 C10H18ClO3+ 4 221.0939 -0.12
221.1302 C11H22ClO2+ 4 221.1303 -0.29
223.1104 C7H21ClFO4+ 4 223.1107 -1.39
224.1166 C10H21ClO3+ 4 224.1174 -3.27
225.1258 C16H17O+ 4 225.1274 -6.95
226.1298 C15[13]CH17O+ 1 226.1313 -6.61
227.0874 C15H12FO+ 4 227.0867 3.29
227.1415 C7H25ClFO4+ 4 227.142 -2.35
235.1114 C17H15O+ 4 235.1117 -1.47
235.1486 C18H19+ 4 235.1481 2.11
236.1177 C16[13]CH15O+ 1 236.1156 8.52
237.1264 C17H17O+ 4 237.1274 -4.02
238.1296 C16[13]CH17O+ 1 238.1313 -6.93
239.1046 C10H20ClO4+ 4 239.1045 0.39
239.1413 C17H19O+ 4 239.143 -7.39
240.1463 C16[13]CH19O+ 1 240.1469 -2.82
241.1212 C16H17O2+ 4 241.1223 -4.73
241.1557 C11H26ClO3+ 4 241.1565 -3.45
242.1242 C15[13]CH17O2+ 1 242.1262 -8.42
249.1265 C18H17O+ 4 249.1274 -3.65
250.13 C17[13]CH17O+ 1 250.1313 -5.33
251.1423 C18H19O+ 4 251.143 -2.77
252.1434 C17[13]CH19O+ 1 252.1469 -13.94
252.1537 C12H25ClO3+ 4 252.1487 20.1
253.1203 C17H17O2+ 4 253.1223 -8.12
253.1584 C12H26ClO3+ 4 253.1565 7.49
254.125 C16[13]CH17O2+ 1 254.1262 -4.64
254.1612 C11[13]CH26ClO3+ 1 254.1604 3.26
255.1382 C17H19O2+ 3 255.138 0.91
260.1164 C13H21ClO3+ 4 260.1174 -3.81
261.1278 C19H17O+ 4 261.1274 1.46
261.1602 C14H26ClO2+ 4 261.1616 -5.23
262.1353 C19H18O+ 4 262.1352 0.13
263.1415 C19H19O+ 4 263.143 -5.67
264.147 C18[13]CH19O+ 1 264.1469 0.22
265.1565 C13H26ClO3+ 4 265.1565 0.14
267.1385 C12H24ClO4+ 3 267.1358 10.23
267.1743 C19H23O+ 4 267.1743 -0.3
268.1392 C11[13]CH24ClO4+ 1 268.1397 -1.7
271.0881 C17H16ClO+ 3 271.0884 -1.11
275.1424 C11H25ClFO4+ 4 275.142 1.49
276.1472 C14H25ClO3+ 4 276.1487 -5.35
277.1596 C17H22FO2+ 4 277.1598 -0.76
278.1648 C14H27ClO3+ 4 278.1643 1.74
279.1739 C20H23O+ 4 279.1743 -1.75
280.1779 C19[13]CH23O+ 1 280.1782 -1.32
281.1535 C19H21O2+ 4 281.1536 -0.38
281.1872 C20H25O+ 2 281.19 -9.78
285.1035 C18H18ClO+ 3 285.1041 -1.89
286.1351 C21H18O+ 4 286.1352 -0.3
288.147 C15H25ClO3+ 4 288.1487 -5.66
291.174 C15H28ClO3+ 4 291.1721 6.28
292.1757 C14[13]CH28ClO3+ 1 292.1761 -1.16
293.1528 C20H21O2+ 4 293.1536 -2.72
295.133 C19H19O3+ 3 295.1329 0.52
295.1686 C20H23O2+ 4 295.1693 -2.39
296.1746 C14H29ClO4+ 4 296.1749 -0.86
297.1834 C20H25O2+ 3 297.1849 -4.95
299.0831 C18H16ClO2+ 3 299.0833 -0.7
301.1581 C22H21O+ 4 301.1587 -2.09
302.1615 C21[13]CH21O+ 1 302.1626 -3.78
306.1625 C18H23FO3+ 3 306.1626 -0.39
309.1839 C21H25O2+ 3 309.1849 -3.19
310.1876 C20[13]CH25O2+ 1 310.1888 -3.88
311.1281 C19H19O4+ 2 311.1278 1.08
313.0988 C19H18ClO2+ 3 313.099 -0.45
313.1332 C20H22ClO+ 2 313.1354 -6.8
314.1377 C19[13]CH22ClO+ 1 314.1393 -5.05
315.1298 C20H22[37]ClO+ 1 315.133 -10.13
319.1673 C22H23O2+ 4 319.1693 -6.02
320.1705 C21[13]CH23O2+ 1 320.1732 -8.41
327.1496 C21H24ClO+ 2 327.151 -4.22
327.1964 C18H28FO4+ 3 327.1966 -0.66
328.1537 C20[13]CH24ClO+ 1 328.1549 -3.6
329.1285 C20H22ClO2+ 2 329.1303 -5.42
330.1351 C19[13]CH22ClO2+ 1 330.1342 2.85
330.1555 C21H24ClF+ 3 330.1545 3.02
331.1256 C20H22[37]ClO2+ 1 331.1279 -6.92
332.128 C20H22ClFO+ 2 332.1338 -17.25
337.1359 C22H22ClO+ 3 337.1354 1.63
337.1785 C22H25O3+ 3 337.1798 -3.78
338.1399 C21[13]CH22ClO+ 1 338.1393 1.82
338.1829 C21[13]CH25O3+ 1 338.1837 -2.45
339.1331 C22H22[37]ClO+ 1 339.133 0.36
339.1754 C22H24FO2+ 3 339.1755 -0.14
340.1333 C22H22ClF+ 1 340.1389 -16.3
345.1604 C21H26ClO2+ 2 345.1616 -3.45
346.1696 C20[13]CH26ClO2+ 1 346.1655 11.89
347.1563 C21H26[37]ClO2+ 1 347.1592 -8.28
350.985 C19H5ClFO4+ 2 350.9855 -1.42
355.1447 C22H24ClO2+ 2 355.1459 -3.44
355.1896 C22H27O4+ 2 355.1904 -2.09
356.1481 C21[13]CH24ClO2+ 1 356.1498 -4.97
356.1934 C21[13]CH27O4+ 1 356.1943 -2.55
357.1431 C22H24[37]ClO2+ 1 357.1435 -1.22
358.1484 C22H24ClFO+ 1 358.1494 -2.83
373.1561 C22H26ClO3+ 2 373.1565 -1.13
374.1591 C21[13]CH26ClO3+ 1 374.1604 -3.6
375.1533 C22H26[37]ClO3+ 1 375.1541 -2.19
376.1571 C22H26ClFO2+ 1 376.16 -7.74
391.166 C22H28ClO4+ 1 391.1671 -2.62
392.1701 C21[13]CH28ClO4+ 1 392.171 -2.33
393.1655 C22H28[37]ClO4+ 1 393.1647 2.12
394.1652 C22H28ClFO3+ 1 394.1706 -13.57
411.1714 C22H29ClFO4+ 1 411.1733 -4.66
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
119.0849 432 14
121.0643 976 33
121.1009 596 20
125.0589 632 21
131.0845 1472 50
133.0399 1116 38
133.0648 368 12
133.0995 384 13
135.0365 440 15
135.08 1124 38
137.0958 352 12
143.0224 352 12
143.0852 496 17
145.0612 316 10
145.1004 460 15
147.0791 14332 493
148.0832 1636 56
149.0953 976 33
157.1001 320 11
159.0787 3008 103
160.0817 544 18
161.0946 2508 86
162.0977 840 28
163.0745 468 16
165.0696 332 11
167.0617 348 11
169.0649 492 16
169.0779 476 16
171.0557 4052 139
171.0791 6616 227
172.0596 652 22
172.0824 1364 46
173.0351 1188 40
173.0539 1312 45
173.0943 3384 116
174.0993 560 19
175.0315 388 13
175.1106 492 16
177.0905 740 25
183.0555 936 32
185.0545 460 15
185.0715 2476 85
185.0952 2844 97
186.0754 368 12
187.0499 1448 49
187.0725 2716 93
187.1118 2100 72
188.0762 316 10
188.114 388 13
189.0503 324 11
189.0895 1148 39
193.076 328 11
195.056 804 27
195.115 364 12
196.1267 348 11
197.0708 580 19
197.094 1720 59
198.1004 344 11
199.0717 508 17
199.1096 748 25
201.1265 420 14
203.1053 1332 45
209.073 320 11
209.0944 712 24
210.0978 328 11
210.1067 380 13
211.0512 856 29
211.1108 3940 135
212.1158 1176 40
213.067 2116 72
213.0893 380 13
213.1259 2620 90
214.068 348 11
214.1312 376 12
215.0665 1056 36
215.0827 404 13
215.1066 1836 63
215.1422 304 10
221.0939 708 24
221.1302 320 11
223.1104 2868 98
224.1166 1092 37
225.1258 1716 59
226.1298 396 13
227.0874 360 12
227.1415 1012 34
235.1114 1508 51
235.1486 516 17
236.1177 504 17
237.1264 8664 298
238.1296 1920 66
239.1046 492 16
239.1413 4648 160
240.1463 992 34
241.1212 1184 40
241.1557 396 13
242.1242 316 10
249.1265 1544 53
250.13 508 17
251.1423 832 28
252.1434 312 10
252.1537 380 13
253.1203 2180 75
253.1584 1952 67
254.125 524 18
254.1612 476 16
255.1382 1464 50
260.1164 316 10
261.1278 632 21
261.1602 368 12
262.1353 320 11
263.1415 5372 185
264.147 772 26
265.1565 392 13
267.1385 2288 78
267.1743 792 27
268.1392 456 15
271.0881 440 15
275.1424 1280 44
276.1472 516 17
277.1596 3968 136
278.1648 5536 190
279.1739 4580 157
280.1779 1168 40
281.1535 572 19
281.1872 312 10
285.1035 360 12
286.1351 316 10
288.147 944 32
291.174 3324 114
292.1757 836 28
293.1528 392 13
295.133 404 13
295.1686 1748 60
296.1746 1512 52
297.1834 1232 42
299.0831 324 11
301.1581 3376 116
302.1615 1092 37
306.1625 880 30
309.1839 2408 82
310.1876 720 24
311.1281 424 14
313.0988 596 20
313.1332 1772 61
314.1377 584 20
315.1298 632 21
319.1673 4548 156
320.1705 1404 48
327.1496 3256 112
327.1964 320 11
328.1537 596 20
329.1285 5768 198
330.1351 1448 49
330.1555 328 11
331.1256 1708 58
332.128 300 10
337.1359 3252 111
337.1785 6040 208
338.1399 812 27
338.1829 1612 55
339.1331 1036 35
339.1754 404 13
340.1333 372 12
345.1604 2048 70
346.1696 524 18
347.1563 632 21
350.985 352 12
355.1447 12580 433
355.1896 2760 95
356.1481 4232 145
356.1934 792 27
357.1431 4340 149
358.1484 852 29
373.1561 29008 999
374.1591 8524 293
375.1533 9392 323
376.1571 1920 66
391.166 6424 221
392.1701 1800 61
393.1655 2184 75
394.1652 672 23
411.1714 928 31
//
