ACCESSION: MSBNK-Athens_Univ-AU282306
RECORD_TITLE: Flumethasone; 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 2823
CH$NAME: Flumethasone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-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: C22H28F2O5
CH$EXACT_MASS: 410.1904804
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS
2135-17-3
CH$LINK: CHEBI
34764
CH$LINK: KEGG
D04208
CH$LINK: PUBCHEM
CID:16490
CH$LINK: INCHIKEY
WXURHACBFYSXBI-GQKYHHCASA-N
CH$LINK: CHEMSPIDER
15632
CH$LINK: COMPTOX
DTXSID2045365
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 8.293 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$FOCUSED_ION: BASE_PEAK 411.1974
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978
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: splash10-0umr-0491000000-bd11fcf340672e1d6458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 3 115.0542 -4.86
117.0683 C9H9+ 2 117.0699 -13.34
119.0855 C9H11+ 3 119.0855 0.02
121.0642 C8H9O+ 3 121.0648 -4.85
122.0672 C7[13]CH9O+ 1 122.0687 -12.02
123.0798 C8H11O+ 3 123.0804 -4.93
125.0598 C7H9O2+ 3 125.0597 0.97
128.0631 C7H9FO+ 3 128.0632 -0.79
129.0692 C10H9+ 3 129.0699 -5.23
131.0844 C10H11+ 2 131.0855 -8.7
133.0638 C9H9O+ 3 133.0648 -7.61
133.1012 C10H13+ 3 133.1012 0.05
135.0795 C9H11O+ 3 135.0804 -6.76
136.0823 C8[13]CH11O+ 1 136.0843 -14.86
137.0564 C8H9O2+ 1 137.0597 -24.1
137.0955 C9H13O+ 3 137.0961 -4.27
139.0546 C11H7+ 3 139.0542 2.4
139.0745 C8H11O2+ 3 139.0754 -6.1
139.0909 C9H12F+ 2 139.0918 -6.12
143.0839 C11H11+ 2 143.0855 -11.68
145.0637 C10H9O+ 3 145.0648 -7.75
145.0999 C11H13+ 3 145.1012 -8.89
147.0796 C10H11O+ 3 147.0804 -6.06
148.0831 C9[13]CH11O+ 1 148.0843 -8.34
149.0948 C10H13O+ 3 149.0961 -8.8
151.0755 C9H11O2+ 3 151.0754 0.78
151.0917 C10H12F+ 2 151.0918 -0.05
153.0903 C9H13O2+ 3 153.091 -4.53
155.0845 C12H11+ 3 155.0855 -6.63
159.079 C11H11O+ 3 159.0804 -9.25
159.1139 C12H15+ 1 159.1168 -18.23
160.0831 C10[13]CH11O+ 1 160.0843 -8.06
161.0584 C10H9O2+ 3 161.0597 -8.39
161.0761 C11H10F+ 2 161.0761 -0.24
161.0946 C11H13O+ 3 161.0961 -9.32
162.0968 C10[13]CH13O+ 1 162.1 -19.48
163.09 C11H12F+ 2 163.0918 -10.95
163.1088 C11H15O+ 1 163.1117 -18.06
165.07 C13H9+ 3 165.0699 0.5
165.0891 C10H13O2+ 2 165.091 -11.25
167.0869 C10H12FO+ 3 167.0867 1.64
169.0634 C12H9O+ 3 169.0648 -7.95
169.099 C13H13+ 2 169.1012 -12.97
170.0717 C12H10O+ 3 170.0726 -5.38
171.0798 C12H11O+ 3 171.0804 -4
173.095 C12H13O+ 3 173.0961 -6.19
175.0736 C11H11O2+ 3 175.0754 -9.79
175.0892 C12H12F+ 2 175.0918 -14.84
177.071 C11H10FO+ 3 177.071 0
177.0896 C11H13O2+ 3 177.091 -7.99
179.0861 C14H11+ 3 179.0855 2.98
179.1064 C11H15O2+ 3 179.1067 -1.54
181.0994 C14H13+ 3 181.1012 -9.57
182.1069 C13[13]CH13+ 1 182.1051 9.92
183.0785 C13H11O+ 3 183.0804 -10.33
184.0864 C13H12O+ 3 184.0883 -10.21
185.0577 C12H9O2+ 3 185.0597 -11.1
185.095 C13H13O+ 3 185.0961 -5.64
186.1009 C13H14O+ 2 186.1039 -15.95
187.0757 C12H11O2+ 3 187.0754 2.06
187.1088 C13H15O+ 2 187.1117 -15.98
189.0707 C12H10FO+ 3 189.071 -1.76
189.0889 C12H13O2+ 3 189.091 -11.22
189.1062 C13H14F+ 2 189.1074 -6.41
191.086 C15H11+ 3 191.0855 2.48
191.1043 C12H15O2+ 3 191.1067 -12.42
192.0932 C14[13]CH11+ 1 192.0894 19.78
193.0894 C5H15F2O5+ 3 193.0882 6.33
193.1012 C15H13+ 3 193.1012 -0.04
194.1086 C15H14+ 3 194.109 -1.9
195.0781 C14H11O+ 3 195.0804 -11.94
195.0992 C12H13F2+ 4 195.098 6.18
195.1149 C15H15+ 3 195.1168 -9.98
197.0959 C14H13O+ 3 197.0961 -0.73
199.1102 C14H15O+ 3 199.1117 -7.68
201.0904 C13H13O2+ 3 201.091 -3.02
203.0851 C16H11+ 3 203.0855 -2.3
205.0672 C9H11F2O3+ 3 205.0671 0.45
205.1002 C16H13+ 3 205.1012 -4.7
205.1208 C13H17O2+ 3 205.1223 -7.27
207.1149 C16H15+ 3 207.1168 -9.43
208.0869 C15H12O+ 3 208.0883 -6.8
209.0968 C12H14FO2+ 3 209.0972 -2.26
209.1335 C13H18FO+ 4 209.1336 -0.63
210.1015 C15H14O+ 3 210.1039 -11.58
211.0712 C14H11O2+ 2 211.0754 -19.56
211.1117 C15H15O+ 3 211.1117 -0.06
212.1111 C14[13]CH15O+ 1 212.1156 -21.53
213.0897 C14H13O2+ 3 213.091 -5.99
213.1078 C15H14F+ 3 213.1074 1.81
213.1255 C15H17O+ 3 213.1274 -8.89
215.0846 C17H11+ 3 215.0855 -4.18
215.1034 C14H15O2+ 2 215.1067 -15.01
217.1007 C17H13+ 3 217.1012 -2.35
219.0799 C16H11O+ 3 219.0804 -2.66
219.0986 C14H13F2+ 4 219.098 2.95
219.1148 C17H15+ 3 219.1168 -9.29
220.0877 C16H12O+ 3 220.0883 -2.75
221.0957 C16H13O+ 3 221.0961 -1.84
222.1031 C16H14O+ 3 222.1039 -3.55
223.1108 C16H15O+ 3 223.1117 -4.43
224.1157 C15[13]CH15O+ 1 224.1156 0.27
225.127 C16H17O+ 3 225.1274 -1.91
226.1306 C15[13]CH17O+ 1 226.1313 -3.05
227.1061 C15H15O2+ 3 227.1067 -2.26
227.1381 C16H19O+ 1 227.143 -21.59
229.0996 C18H13+ 3 229.1012 -6.7
231.1163 C18H15+ 3 231.1168 -2.45
233.0948 C17H13O+ 3 233.0961 -5.34
233.1298 C18H17+ 3 233.1325 -11.64
234.1024 C16[13]CH13O+ 1 234.1 10.15
235.1118 C17H15O+ 3 235.1117 0.05
236.1143 C16[13]CH15O+ 1 236.1156 -5.73
237.1275 C17H17O+ 3 237.1274 0.38
238.099 C16H14O2+ 3 238.0988 0.74
238.1307 C16[13]CH17O+ 1 238.1313 -2.65
239.1066 C16H15O2+ 3 239.1067 -0.42
239.1404 C17H19O+ 3 239.143 -10.99
240.1097 C15[13]CH15O2+ 1 240.1106 -3.56
241.1026 C16H14FO+ 4 241.1023 1.18
241.1176 C16H17O2+ 2 241.1223 -19.67
244.1217 C19H16+ 3 244.1247 -11.96
245.0943 C18H13O+ 3 245.0961 -7.35
246.1033 C18H14O+ 3 246.1039 -2.69
247.1112 C18H15O+ 3 247.1117 -2.11
248.1187 C18H16O+ 3 248.1196 -3.42
249.1266 C18H17O+ 3 249.1274 -3.13
249.1623 C19H21+ 3 249.1638 -6.09
250.1315 C18H18O+ 3 250.1352 -14.86
251.1055 C17H15O2+ 3 251.1067 -4.55
251.1426 C18H19O+ 3 251.143 -1.71
253.1226 C17H17O2+ 3 253.1223 1.06
254.1253 C16[13]CH17O2+ 1 254.1262 -3.61
255.119 C14H17F2O2+ 4 255.1191 -0.47
256.1194 C20H16+ 2 256.1247 -20.32
257.132 C20H17+ 4 257.1325 -1.94
258.1354 C19[13]CH17+ 1 258.1364 -3.71
259.1134 C16H16FO2+ 3 259.1129 1.86
259.1459 C20H19+ 3 259.1481 -8.68
260.1195 C19H16O+ 3 260.1196 -0.12
261.1264 C19H17O+ 3 261.1274 -3.82
262.1329 C19H18O+ 3 262.1352 -8.68
263.1096 C12H17F2O4+ 3 263.1089 2.6
263.1423 C19H19O+ 3 263.143 -3.01
264.116 C15H17FO3+ 3 264.1156 1.58
264.154 C13H22F2O3+ 3 264.1532 3.03
265.1196 C18H17O2+ 3 265.1223 -10.36
265.1573 C19H21O+ 3 265.1587 -5.33
266.1641 C19H22O+ 3 266.1665 -9.12
267.1163 C21H15+ 4 267.1168 -1.86
267.1739 C19H23O+ 3 267.1743 -1.72
269.1319 C21H17+ 4 269.1325 -2.32
271.1134 C17H16FO2+ 3 271.1129 1.73
271.1308 C18H17F2+ 4 271.1293 5.73
271.147 C21H19+ 3 271.1481 -3.98
272.1188 C20H16O+ 3 272.1196 -2.64
273.1282 C17H18FO2+ 3 273.1285 -1.28
274.1315 C20H18O+ 3 274.1352 -13.61
275.143 C20H19O+ 3 275.143 -0.28
276.1151 C16H17FO3+ 3 276.1156 -1.83
276.1484 C20H20O+ 3 276.1509 -9.01
277.1224 C19H17O2+ 3 277.1223 0.43
277.1585 C17H22FO2+ 3 277.1598 -4.66
278.1284 C19H18O2+ 3 278.1301 -6.13
278.1636 C16[13]CH22FO2+ 1 278.1637 -0.36
279.1387 C16H20FO3+ 3 279.1391 -1.45
279.1704 C20H23O+ 3 279.1743 -14.28
280.1407 C19H20O2+ 2 280.1458 -18.04
280.1772 C20H24O+ 2 280.1822 -17.67
281.1334 C19H18FO+ 4 281.1336 -0.82
281.1536 C19H21O2+ 3 281.1536 -0.12
284.1199 C21H16O+ 3 284.1196 1.25
287.1412 C18H20FO2+ 3 287.1442 -10.49
288.1476 C17[13]CH20FO2+ 1 288.1481 -1.55
289.1578 C21H21O+ 3 289.1587 -3.21
290.163 C20[13]CH21O+ 1 290.1626 1.4
291.1391 C17H20FO3+ 3 291.1391 0.04
292.1458 C20H20O2+ 3 292.1458 0.08
293.1529 C20H21O2+ 3 293.1536 -2.34
294.1597 C20H22O2+ 3 294.1614 -5.92
295.1499 C17H21F2O2+ 3 295.1504 -1.6
295.1708 C17H24FO3+ 3 295.1704 1.48
296.1733 C20H24O2+ 3 296.1771 -12.84
297.1644 C20H22FO+ 3 297.1649 -1.62
299.1427 C22H19O+ 3 299.143 -1.31
302.131 C18H19FO3+ 3 302.1313 -0.79
305.1544 C21H21O2+ 3 305.1536 2.6
306.154 C20[13]CH21O2+ 1 306.1575 -11.52
307.1699 C18H24FO3+ 3 307.1704 -1.7
308.1703 C21H24O2+ 1 308.1771 -21.86
309.1586 C21H22FO+ 2 309.1649 -20.4
311.1641 C20H23O3+ 4 311.1642 -0.33
313.1595 C20H22FO2+ 2 313.1598 -1.21
314.1669 C20H23FO2+ 2 314.1677 -2.41
315.1771 C17H25F2O3+ 2 315.1766 1.51
317.1546 C19H22FO3+ 3 317.1547 -0.32
318.1596 C18[13]CH22FO3+ 1 318.1587 3.1
323.1636 C21H23O3+ 4 323.1642 -1.75
325.1634 C18H23F2O3+ 2 325.161 7.59
325.181 C18H26FO4+ 4 325.181 0.14
335.1653 C16H25F2O5+ 3 335.1665 -3.46
336.1732 C15[13]CH25F2O5+ 1 336.1704 8.35
343.1693 C21H24FO3+ 2 343.1704 -3.17
353.1744 C19H26FO5+ 2 353.1759 -4.31
354.1822 C18[13]CH26FO5+ 1 354.1798 6.84
355.17 C22H24FO3+ 2 355.1704 -1.15
371.1824 C22H27O5+ 1 371.1853 -7.69
373.183 C19H27F2O5+ 2 373.1821 2.34
374.1839 C22H27FO4+ 2 374.1888 -13.01
375.1744 C22H25F2O3+ 1 375.1766 -5.83
393.1852 C22H27F2O4+ 1 393.1872 -5.15
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
115.0537 304 13
117.0683 432 19
119.0855 1220 54
121.0642 13332 594
122.0672 1028 45
123.0798 552 24
125.0598 1296 57
128.0631 344 15
129.0692 400 17
131.0844 1152 51
133.0638 1176 52
133.1012 704 31
135.0795 6796 303
136.0823 1024 45
137.0564 396 17
137.0955 716 31
139.0546 1364 60
139.0745 356 15
139.0909 1876 83
143.0839 780 34
145.0637 1920 85
145.0999 672 29
147.0796 3984 177
148.0831 664 29
149.0948 1120 49
151.0755 752 33
151.0917 508 22
153.0903 1020 45
155.0845 472 21
159.079 3520 156
159.1139 348 15
160.0831 308 13
161.0584 412 18
161.0761 668 29
161.0946 3644 162
162.0968 396 17
163.09 496 22
163.1088 320 14
165.07 1092 48
165.0891 492 21
167.0869 428 19
169.0634 1344 59
169.099 576 25
170.0717 340 15
171.0798 3980 177
173.095 1528 68
175.0736 600 26
175.0892 596 26
177.071 348 15
177.0896 532 23
179.0861 1720 76
179.1064 332 14
181.0994 1020 45
182.1069 316 14
183.0785 1008 44
184.0864 352 15
185.0577 1068 47
185.095 1732 77
186.1009 580 25
187.0757 1664 74
187.1088 852 37
189.0707 708 31
189.0889 396 17
189.1062 632 28
191.086 944 42
191.1043 376 16
192.0932 312 13
193.0894 392 17
193.1012 1456 64
194.1086 404 18
195.0781 816 36
195.0992 344 15
195.1149 396 17
197.0959 1380 61
199.1102 696 31
201.0904 580 25
203.0851 424 18
205.0672 456 20
205.1002 696 31
205.1208 396 17
207.1149 1008 44
208.0869 636 28
209.0968 2608 116
209.1335 348 15
210.1015 852 37
211.0712 336 14
211.1117 2712 120
212.1111 436 19
213.0897 1260 56
213.1078 300 13
213.1255 752 33
215.0846 352 15
215.1034 384 17
217.1007 380 16
219.0799 344 15
219.0986 576 25
219.1148 636 28
220.0877 384 17
221.0957 1508 67
222.1031 2116 94
223.1108 2324 103
224.1157 628 28
225.127 3600 160
226.1306 964 42
227.1061 672 29
227.1381 776 34
229.0996 740 33
231.1163 420 18
233.0948 860 38
233.1298 324 14
234.1024 308 13
235.1118 8708 388
236.1143 1884 84
237.1275 7592 338
238.099 1000 44
238.1307 1776 79
239.1066 1816 80
239.1404 784 34
240.1097 336 14
241.1026 344 15
241.1176 444 19
244.1217 348 15
245.0943 416 18
246.1033 744 33
247.1112 984 43
248.1187 1000 44
249.1266 1344 59
249.1623 424 18
250.1315 708 31
251.1055 848 37
251.1426 1732 77
253.1226 22400 999
254.1253 5376 239
255.119 1012 45
256.1194 508 22
257.132 1268 56
258.1354 400 17
259.1134 1096 48
259.1459 700 31
260.1195 1372 61
261.1264 2428 108
262.1329 2344 104
263.1096 432 19
263.1423 1312 58
264.116 356 15
264.154 348 15
265.1196 860 38
265.1573 1200 53
266.1641 404 18
267.1163 364 16
267.1739 544 24
269.1319 504 22
271.1134 300 13
271.1308 356 15
271.147 392 17
272.1188 524 23
273.1282 3652 162
274.1315 1492 66
275.143 4600 205
276.1151 300 13
276.1484 2412 107
277.1224 992 44
277.1585 11448 510
278.1284 352 15
278.1636 2136 95
279.1387 1864 83
279.1704 776 34
280.1407 840 37
280.1772 308 13
281.1334 468 20
281.1536 472 21
284.1199 328 14
287.1412 996 44
288.1476 316 14
289.1578 2756 122
290.163 684 30
291.1391 808 36
292.1458 396 17
293.1529 2352 104
294.1597 864 38
295.1499 696 31
295.1708 2764 123
296.1733 1096 48
297.1644 1004 44
299.1427 728 32
302.131 520 23
305.1544 1520 67
306.154 320 14
307.1699 1464 65
308.1703 716 31
309.1586 556 24
311.1641 504 22
313.1595 568 25
314.1669 300 13
315.1771 428 19
317.1546 2220 99
318.1596 820 36
323.1636 944 42
325.1634 400 17
325.181 592 26
335.1653 3408 151
336.1732 824 36
343.1693 444 19
353.1744 1724 76
354.1822 480 21
355.17 712 31
371.1824 812 36
373.183 948 42
374.1839 408 18
375.1744 320 14
393.1852 376 16
//
