ACCESSION: MSBNK-Athens_Univ-AU239906
RECORD_TITLE: Clobetasol; LC-ESI-QTOF; MS2; CE: Ramp 23.8-35.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.8-35.7 eV
AC$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 9.448 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$FOCUSED_ION: BASE_PEAK 311.2012
MS$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: splash10-01y2-0793000000-1d14e29c18a801c5744b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0238 C5H8ClO+ 1 119.0258 -16.77
119.084 ClFH17O3+ 4 119.0845 -3.74
121.0639 C8H9O+ 3 121.0648 -7.14
121.1006 ClFH19O3+ 4 121.1001 4.31
122.0676 C2H15ClO3+ 1 122.0704 -23.41
125.096 C8H13O+ 3 125.0961 -1.13
128.0604 CH14ClFO3+ 4 128.061 -4.42
129.0678 C4H14ClO2+ 3 129.0677 0.77
131.0842 CH17ClFO3+ 4 131.0845 -2.33
132.0895 C4H17ClO2+ 2 132.0912 -12.32
133.0387 C6H10ClO+ 1 133.0415 -20.92
133.0631 C3H14ClO3+ 4 133.0626 4.05
133.1006 CH19ClFO3+ 4 133.1001 3.23
135.0187 C5H8ClO2+ 2 135.0207 -15.21
135.0783 C3H16ClO3+ 4 135.0782 0.67
137.0973 C6H14FO2+ 4 137.0972 0.56
141.0673 C5H14ClO2+ 3 141.0677 -2.48
143.0229 C7H8ClO+ 1 143.0258 -20.37
143.0612 C8H12Cl+ 2 143.0622 -6.71
143.084 C2H17ClFO3+ 4 143.0845 -3.58
145.0628 C4H14ClO3+ 4 145.0626 1.09
145.0997 C2H19ClFO3+ 4 145.1001 -3.11
146.0688 C4H15ClO3+ 2 146.0704 -10.83
147.0793 C10H11O+ 4 147.0804 -8.03
148.083 C9[13]CH11O+ 1 148.0843 -9.11
149.0948 CH19ClFO4+ 4 149.095 -1.37
155.0828 C6H16ClO2+ 3 155.0833 -3.61
157.0407 C8H10ClO+ 2 157.0415 -4.97
157.0741 C9H14Cl+ 1 157.0779 -24.13
157.1001 C3H19ClFO3+ 4 157.1001 -0.12
158.0723 C11H10O+ 4 158.0726 -2.15
159.0564 C8H12ClO+ 2 159.0571 -4.35
159.0785 C11H11O+ 4 159.0804 -11.95
160.0821 C10[13]CH11O+ 1 160.0843 -13.97
161.0942 C11H13O+ 4 161.0961 -11.77
162.098 C10[13]CH13O+ 1 162.1 -12.36
163.0729 C4H16ClO4+ 3 163.0732 -1.36
165.0688 C4H15ClFO3+ 4 165.0688 -0.37
167.0618 C10H12Cl+ 2 167.0622 -2.46
167.0839 C4H17ClFO3+ 4 167.0845 -3.27
169.0407 C9H10ClO+ 3 169.0415 -4.36
169.063 C6H14ClO3+ 4 169.0626 2.64
169.0968 C7H18ClO2+ 2 169.099 -12.85
171.0562 C9H12ClO+ 2 171.0571 -5.61
171.0793 C12H11O+ 4 171.0804 -6.47
172.0598 C8[13]CH12ClO+ 1 172.061 -7.36
172.0824 C11[13]CH11O+ 1 172.0843 -11.22
173.0335 C8H10ClO2+ 2 173.0364 -16.58
173.0518 C9H12[37]ClO+ 1 173.0547 -16.91
173.0945 C12H13O+ 4 173.0961 -9.37
174.0981 C11[13]CH13O+ 1 174.1 -10.88
175.0717 C5H16ClO4+ 3 175.0732 -8.52
175.1098 C6H20ClO3+ 4 175.1095 1.17
177.0885 C5H18ClO4+ 3 177.0888 -1.49
179.0834 C5H18[37]ClO4+ 1 179.0864 -16.78
181.1003 C5H19ClFO3+ 4 181.1001 0.91
183.0551 C10H12ClO+ 2 183.0571 -11.26
183.0774 C7H16ClO3+ 4 183.0782 -4.6
183.1142 C8H20ClO2+ 4 183.1146 -2.5
184.0856 C7H17ClO3+ 4 184.0861 -2.41
185.0357 C9H10ClO2+ 4 185.0364 -3.44
185.0708 C10H14ClO+ 2 185.0728 -10.8
185.0944 C13H13O+ 4 185.0961 -8.87
186.1001 C12[13]CH13O+ 1 186.1 0.57
187.0504 C9H12ClO2+ 3 187.052 -8.67
187.0718 C12H11O2+ 3 187.0754 -19.06
187.1103 C13H15O+ 4 187.1117 -7.5
188.0797 C11[13]CH11O2+ 1 188.0793 2.21
188.1117 C12[13]CH15O+ 1 188.1156 -21.23
189.0895 C6H18ClO4+ 3 189.0888 3.68
193.0993 C9H18ClO2+ 4 193.099 1.86
195.0538 C11H12ClO+ 2 195.0571 -16.81
195.1179 C12H16FO+ 4 195.118 -0.3
196.0883 C14H12O+ 4 196.0883 0.23
197.053 C11H12[37]ClO+ 1 197.0547 -8.89
197.071 C11H14ClO+ 2 197.0728 -9.03
197.0945 C14H13O+ 4 197.0961 -7.98
197.1301 C9H22ClO2+ 4 197.1303 -0.73
198.0991 C13[13]CH13O+ 1 198.1 -4.64
199.074 C7H16ClO4+ 3 199.0732 4.27
199.1098 C8H20ClO3+ 4 199.1095 1.36
201.1262 C5H23ClFO4+ 4 201.1263 -0.86
203.1057 C7H20ClO4+ 3 203.1045 5.89
205.0978 C7H20[37]ClO4+ 1 205.1021 -20.57
207.1156 C7H21ClFO3+ 4 207.1158 -0.91
208.087 C6H18ClFO4+ 4 208.0872 -0.88
208.1208 C10H21ClO2+ 4 208.1225 -8.18
209.0763 C15H10F+ 4 209.0761 0.9
209.0942 C9H18ClO3+ 4 209.0939 1.33
209.129 C10H22ClO2+ 4 209.1303 -5.9
210.1024 C6H20ClFO4+ 4 210.1029 -2.15
211.0522 C11H12ClO2+ 4 211.052 0.87
211.0713 C8H16ClO4+ 4 211.0732 -8.85
211.1107 C6H21ClFO4+ 4 211.1107 0.01
212.1167 C9H21ClO3+ 4 212.1174 -3.06
213.0677 C11H14ClO2+ 4 213.0677 0
213.0915 C14H13O2+ 3 213.091 2.13
213.1261 C15H17O+ 4 213.1274 -5.91
214.0713 C11H15ClO2+ 2 214.0755 -19.66
214.1279 C14[13]CH17O+ 1 214.1313 -15.84
215.0655 C11H14[37]ClO2+ 1 215.0653 0.97
215.1072 C8H20ClO4+ 3 215.1045 12.5
217.0978 C8H20[37]ClO4+ 1 217.1021 -19.42
219.1165 C17H15+ 4 219.1168 -1.59
221.0952 C7H19ClFO4+ 4 221.095 0.62
221.1308 C11H22ClO2+ 4 221.1303 2.28
222.103 C7H20ClFO4+ 4 222.1029 0.73
223.0509 C12H12ClO2+ 4 223.052 -5.22
223.1101 C7H21ClFO4+ 4 223.1107 -2.53
224.1168 C10H21ClO3+ 4 224.1174 -2.35
225.1261 C16H17O+ 4 225.1274 -5.59
226.1306 C15[13]CH17O+ 1 226.1313 -3.06
227.0816 C12H16ClO2+ 4 227.0833 -7.64
227.103 C9H20ClO4+ 4 227.1045 -6.33
227.1429 C16H19O+ 4 227.143 -0.54
228.1462 C10H25ClO3+ 3 228.1487 -10.91
231.1172 C18H15+ 4 231.1168 1.65
233.0963 C17H13O+ 4 233.0961 1
233.1292 C12H22ClO2+ 4 233.1303 -4.54
234.1037 C17H14O+ 4 234.1039 -0.87
235.1118 C17H15O+ 4 235.1117 0.32
235.1469 C9H25ClFO3+ 4 235.1471 -0.85
236.1163 C11H21ClO3+ 4 236.1174 -4.72
236.1548 C9H26ClFO3+ 4 236.1549 -0.62
237.1266 C17H17O+ 4 237.1274 -3.45
238.1301 C16[13]CH17O+ 1 238.1313 -4.91
239.1071 C16H15O2+ 3 239.1067 1.8
239.1426 C17H19O+ 4 239.143 -1.99
240.1468 C16[13]CH19O+ 1 240.1469 -0.65
241.1229 C16H17O2+ 3 241.1223 2.63
241.1553 C11H26ClO3+ 4 241.1565 -4.96
242.1294 C15[13]CH17O2+ 1 242.1262 13.08
246.1018 C12H19ClO3+ 4 246.1017 0.2
246.1405 C19H18+ 4 246.1403 0.98
247.09 C12H17ClFO2+ 3 247.0896 1.82
248.1187 C9H22ClFO4+ 4 248.1185 0.58
249.1259 C15H18FO2+ 4 249.1285 -10.58
250.1356 C14[13]CH18FO2+ 1 250.1324 12.5
250.1694 C13H27ClO2+ 4 250.1694 -0.01
251.1419 C9H25ClFO4+ 4 251.142 -0.41
251.1743 C13H28ClO2+ 3 251.1772 -11.82
252.1506 C18H20O+ 4 252.1509 -1.07
253.1212 C17H17O2+ 4 253.1223 -4.27
253.1565 C18H21O+ 4 253.1587 -8.54
254.1591 C17[13]CH21O+ 1 254.1626 -13.61
255.1365 C11H24ClO4+ 4 255.1358 3.05
257.1414 C15H23ClF+ 1 257.1467 -20.35
259.1114 C19H15O+ 4 259.1117 -1.38
259.1491 C17H20FO+ 4 259.1493 -0.72
260.1188 C10H22ClFO4+ 4 260.1185 1.16
260.1522 C14H25ClO2+ 4 260.1538 -6.06
261.1252 C13H22ClO3+ 4 261.1252 0.12
261.1633 C20H21+ 4 261.1638 -1.75
262.1337 C10H24ClFO4+ 4 262.1342 -1.6
263.1423 C19H19O+ 4 263.143 -2.95
264.1451 C18[13]CH19O+ 1 264.1469 -7.14
265.1568 C13H26ClO3+ 4 265.1565 1.14
266.163 C13H27ClO3+ 4 266.1643 -5.07
267.1377 C18H19O2+ 3 267.138 -0.87
267.1738 C10H29ClFO4+ 4 267.1733 1.94
268.14 C16H22ClF+ 3 268.1389 4.27
269.1474 C16H23ClF+ 3 269.1467 2.68
272.1175 C14H21ClO3+ 4 272.1174 0.29
273.1293 C17H18FO2+ 4 273.1285 2.91
273.1645 C18H22FO+ 4 273.1649 -1.7
274.132 C14H23ClO3+ 4 274.133 -3.7
275.1424 C11H25ClFO4+ 4 275.142 1.36
276.1482 C14H25ClO3+ 4 276.1487 -1.66
277.1225 C19H17O2+ 3 277.1223 0.79
277.1585 C20H21O+ 4 277.1587 -0.83
278.1653 C11H28ClFO4+ 4 278.1655 -0.46
279.1372 C19H19O2+ 4 279.138 -2.58
279.1727 C11H29ClFO4+ 4 279.1733 -2.29
280.1772 C10[13]CH29ClFO4+ 1 280.1772 -0.15
281.1532 C17H23ClF+ 4 281.1467 23.09
283.1451 C17H23[37]ClF+ 1 283.1443 2.73
286.1357 C21H18O+ 4 286.1352 1.78
287.142 C12H25ClFO4+ 4 287.142 0.03
288.1512 C21H20O+ 4 288.1509 1.04
289.1522 C15H26ClO3+ 3 289.1565 -14.9
289.1664 C19H26Cl+ 3 289.1718 -18.39
291.1397 C17H20FO3+ 3 291.1391 1.98
291.1729 C21H23O+ 4 291.1743 -5.06
292.1772 C20[13]CH23O+ 1 292.1782 -3.64
293.1495 C14H26ClO4+ 4 293.1514 -6.36
295.132 C19H19O3+ 4 295.1329 -2.81
295.1685 C20H23O2+ 4 295.1693 -2.41
296.1748 C14H29ClO4+ 4 296.1749 -0.35
297.1786 C18H27ClF+ 3 297.178 2.16
301.1566 C16H26ClO3+ 4 301.1565 0.28
302.158 C15[13]CH26ClO3+ 1 302.1604 -8.09
306.1602 C21H22O2+ 4 306.1614 -4.06
307.1626 C20[13]CH22O2+ 1 307.1653 -9
309.185 C21H25O2+ 3 309.1849 0.28
311.1196 C20H20ClO+ 2 311.1197 -0.49
313.0982 C19H18ClO2+ 3 313.099 -2.45
313.1325 C20H22ClO+ 2 313.1354 -9.28
314.136 C19[13]CH22ClO+ 1 314.1393 -10.41
315.1282 C20H22[37]ClO+ 1 315.133 -15.22
319.1695 C22H23O2+ 4 319.1693 0.64
320.1726 C21[13]CH23O2+ 1 320.1732 -1.88
327.1494 C21H24ClO+ 2 327.151 -4.81
328.1533 C20[13]CH24ClO+ 1 328.1549 -5.05
329.13 C20H22ClO2+ 2 329.1303 -0.98
330.1314 C19H19FO4+ 4 330.1262 15.68
331.1269 C20H22[37]ClO2+ 1 331.1279 -2.86
337.1339 C22H22ClO+ 2 337.1354 -4.45
337.1784 C19H26FO4+ 3 337.181 -7.49
338.1859 C18[13]CH26FO4+ 1 338.1849 3.16
339.1325 C22H21ClF+ 3 339.131 4.42
345.1598 C18H27ClFO3+ 2 345.1627 -8.4
347.1631 C18H27[37]ClFO3+ 1 347.1603 8.01
355.1471 C22H24ClO2+ 2 355.1459 3.27
355.188 C22H27O4+ 2 355.1904 -6.83
356.1477 C21[13]CH24ClO2+ 1 356.1498 -6
357.142 C22H24[37]ClO2+ 1 357.1435 -4.37
358.1506 C22H24ClFO+ 2 358.1494 3.17
373.1552 C22H26ClO3+ 2 373.1565 -3.6
374.1602 C21[13]CH26ClO3+ 1 374.1604 -0.44
375.1541 C22H26[37]ClO3+ 1 375.1541 0.02
376.1549 C22H26ClFO2+ 1 376.16 -13.46
391.1683 C22H28ClO4+ 1 391.1671 3.28
393.1596 C22H27ClFO3+ 1 393.1627 -7.99
393.1696 C22H27ClFO3+ 1 393.1627 17.58
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
119.0238 372 21
119.084 848 48
121.0639 2892 166
121.1006 592 34
122.0676 516 29
125.096 308 17
128.0604 616 35
129.0678 408 23
131.0842 1912 110
132.0895 416 24
133.0387 492 28
133.0631 988 57
133.1006 796 45
135.0187 364 21
135.0783 2412 139
137.0973 456 26
141.0673 380 21
143.0229 404 23
143.0612 388 22
143.084 1812 104
145.0628 1580 91
145.0997 940 54
146.0688 456 26
147.0793 17316 999
148.083 1628 93
149.0948 1444 83
155.0828 576 33
157.0407 472 27
157.0741 316 18
157.1001 1168 67
158.0723 520 30
159.0564 328 18
159.0785 4684 270
160.0821 868 50
161.0942 3764 217
162.098 656 37
163.0729 440 25
165.0688 412 23
167.0618 920 53
167.0839 332 19
169.0407 732 42
169.063 860 49
169.0968 500 28
171.0562 4308 248
171.0793 9636 555
172.0598 640 36
172.0824 1140 65
173.0335 668 38
173.0518 1524 87
173.0945 4452 256
174.0981 756 43
175.0717 456 26
175.1098 544 31
177.0885 784 45
179.0834 320 18
181.1003 588 33
183.0551 1496 86
183.0774 708 40
183.1142 336 19
184.0856 360 20
185.0357 340 19
185.0708 2264 130
185.0944 3936 227
186.1001 672 38
187.0504 732 42
187.0718 2308 133
187.1103 1996 115
188.0797 344 19
188.1117 352 20
189.0895 580 33
193.0993 740 42
195.0538 876 50
195.1179 852 49
196.0883 664 38
197.053 328 18
197.071 372 21
197.0945 2776 160
197.1301 400 23
198.0991 496 28
199.074 352 20
199.1098 868 50
201.1262 428 24
203.1057 896 51
205.0978 396 22
207.1156 604 34
208.087 648 37
208.1208 348 20
209.0763 304 17
209.0942 1364 78
209.129 656 37
210.1024 1084 62
211.0522 676 39
211.0713 380 21
211.1107 5552 320
212.1167 3720 214
213.0677 1324 76
213.0915 584 33
213.1261 2680 154
214.0713 364 21
214.1279 644 37
215.0655 368 21
215.1072 1612 93
217.0978 368 21
219.1165 416 24
221.0952 1288 74
221.1308 880 50
222.103 1936 111
223.0509 324 18
223.1101 4176 240
224.1168 1360 78
225.1261 2168 125
226.1306 396 22
227.0816 332 19
227.103 484 27
227.1429 1172 67
228.1462 524 30
231.1172 352 20
233.0963 388 22
233.1292 300 17
234.1037 560 32
235.1118 2284 131
235.1469 876 50
236.1163 900 51
236.1548 656 37
237.1266 8484 489
238.1301 2080 120
239.1071 304 17
239.1426 5052 291
240.1468 936 54
241.1229 924 53
241.1553 396 22
242.1294 308 17
246.1018 392 22
246.1405 368 21
247.09 440 25
248.1187 996 57
249.1259 2052 118
250.1356 480 27
250.1694 564 32
251.1419 1180 68
251.1743 348 20
252.1506 784 45
253.1212 1796 103
253.1565 1560 90
254.1591 424 24
255.1365 956 55
257.1414 316 18
259.1114 376 21
259.1491 360 20
260.1188 884 51
260.1522 492 28
261.1252 588 33
261.1633 628 36
262.1337 1264 72
263.1423 7328 422
264.1451 1884 108
265.1568 616 35
266.163 320 18
267.1377 1284 74
267.1738 680 39
268.14 496 28
269.1474 336 19
272.1175 300 17
273.1293 816 47
273.1645 384 22
274.132 588 33
275.1424 1332 76
276.1482 1204 69
277.1225 516 29
277.1585 3796 219
278.1653 6204 357
279.1372 388 22
279.1727 4956 285
280.1772 676 39
281.1532 848 48
283.1451 408 23
286.1357 404 23
287.142 384 22
288.1512 1084 62
289.1522 368 21
289.1664 376 21
291.1397 320 18
291.1729 2664 153
292.1772 740 42
293.1495 300 17
295.132 360 20
295.1685 776 44
296.1748 800 46
297.1786 652 37
301.1566 2756 159
302.158 656 37
306.1602 1480 85
307.1626 364 21
309.185 1040 60
311.1196 348 20
313.0982 768 44
313.1325 1340 77
314.136 432 24
315.1282 648 37
319.1695 2128 122
320.1726 580 33
327.1494 1748 100
328.1533 496 28
329.13 2024 116
330.1314 760 43
331.1269 792 45
337.1339 1212 69
337.1784 3064 176
338.1859 592 34
339.1325 848 48
345.1598 708 40
347.1631 304 17
355.1471 4232 244
355.188 708 40
356.1477 1656 95
357.142 1812 104
358.1506 348 20
373.1552 7484 431
374.1602 2240 129
375.1541 3116 179
376.1549 524 30
391.1683 676 39
393.1596 360 20
393.1696 384 22
//
